From 8917e841c9dd79e7c0351c889301f30ef4e3fc00 Mon Sep 17 00:00:00 2001 From: florianj77 Date: Mon, 6 Mar 2023 16:17:57 +0100 Subject: [PATCH 01/22] started frist things for h2oac --- protex/forcefield/h2oac/initialize.sh | 7 + protex/forcefield/h2oac/packmol.inp | 31 + protex/forcefield/h2oac/small_box.crd | 2196 ++++++++ protex/forcefield/h2oac/small_box.psf | 5817 ++++++++++++++++++++ protex/forcefield/h2oac/small_box_init.crd | 1584 ++++++ protex/forcefield/h2oac/write_psf_crd.inp | 83 + protex/forcefield/pdb/h2oac_min.pdb | 13 + protex/forcefield/pdb/h2oac_test.pdb | 18 + protex/forcefield/pdb/hoac_dummy_min.pdb | 13 + protex/forcefield/pdb/oac_dummy_min.pdb | 13 + protex/forcefield/toppar/h2oac_d.str | 112 + protex/forcefield/toppar/hoac_d_dummy.str | 112 + protex/forcefield/toppar/oac_d_dummy2.str | 96 + protex/new2 | 225 + protex/system.py | 79 +- protex/tests/test_update.py | 57 +- protex/testsystems.py | 218 +- pyproject.toml | 2 + 18 files changed, 10579 insertions(+), 97 deletions(-) create mode 100755 protex/forcefield/h2oac/initialize.sh create mode 100644 protex/forcefield/h2oac/packmol.inp create mode 100644 protex/forcefield/h2oac/small_box.crd create mode 100644 protex/forcefield/h2oac/small_box.psf create mode 100644 protex/forcefield/h2oac/small_box_init.crd create mode 100644 protex/forcefield/h2oac/write_psf_crd.inp create mode 100644 protex/forcefield/pdb/h2oac_min.pdb create mode 100644 protex/forcefield/pdb/h2oac_test.pdb create mode 100644 protex/forcefield/pdb/hoac_dummy_min.pdb create mode 100644 protex/forcefield/pdb/oac_dummy_min.pdb create mode 100644 protex/forcefield/toppar/h2oac_d.str create mode 100644 protex/forcefield/toppar/hoac_d_dummy.str create mode 100644 protex/forcefield/toppar/oac_d_dummy2.str create mode 100644 protex/new2 diff --git a/protex/forcefield/h2oac/initialize.sh b/protex/forcefield/h2oac/initialize.sh new file mode 100755 index 00000000..c23a6ffc --- /dev/null +++ b/protex/forcefield/h2oac/initialize.sh @@ -0,0 +1,7 @@ +#!/bin/bash +echo "Running packmol..." +packmol_mod packmol.out #to allow for 5character name +echo "Running pdb2crd..." +pdb2corv2 small_box_init.pdb >small_box_init.crd #to allow for 5character name +echo "Running CHARMM, create psf, crd..." +charmm -i write_psf_crd.inp -o write_psf_crd.out diff --git a/protex/forcefield/h2oac/packmol.inp b/protex/forcefield/h2oac/packmol.inp new file mode 100644 index 00000000..339a6ee3 --- /dev/null +++ b/protex/forcefield/h2oac/packmol.inp @@ -0,0 +1,31 @@ +tolerance 2.0 +seed -1 + + +filetype pdb +output small_box_init.pdb + +structure ../pdb/im1h_min.pdb + number 15 + inside box -11. -11. -11. 11. 11. 11. +end structure + +structure ../pdb/oac_dummy_min.pdb + number 25 + inside box -11. -11. -11. 11. 11. 11. +end structure + +structure ../pdb/im1_min.pdb + number 35 + inside box -11. -11. -11. 11. 11. 11. +end structure + +structure ../pdb/hoac_dummy_min.pdb + number 35 + inside box -11. -11. -11. 11. 11. 11. +end structure + +structure ../pdb/h2oac_min.pdb + number 10 + inside box -11. -11. -11. 11. 11. 11. +end structure diff --git a/protex/forcefield/h2oac/small_box.crd b/protex/forcefield/h2oac/small_box.crd new file mode 100644 index 00000000..ee4d43f0 --- /dev/null +++ b/protex/forcefield/h2oac/small_box.crd @@ -0,0 +1,2196 @@ +*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +*~ MINIMIZATION OF PACKMOL STRUCTURE +*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +* DATE: 3/ 6/23 14:56:32 CREATED BY USER: flo +* + 2190 EXT + 1 1 IM1H C1 1.5318657149 10.0168993315 -1.6681350886 IM1H 1 0.0000000000 + 2 1 IM1H DC1 1.5655742694 9.9979421600 -1.6531705017 IM1H 1 0.0000000000 + 3 1 IM1H H1 1.2211275928 9.8406569779 -0.6161362992 IM1H 1 0.0000000000 + 4 1 IM1H H2 0.7717994387 9.5999174635 -2.3629346133 IM1H 1 0.0000000000 + 5 1 IM1H H3 1.6681016605 11.1050483669 -1.8461588077 IM1H 1 0.0000000000 + 6 1 IM1H N1 2.8054518167 9.3265836253 -1.9067537152 IM1H 1 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19 OAC C2 -0.1544984377 4.3971627586 -9.6323964537 OAC 4 0.0000000000 + 355 19 OAC DC2 -0.1826349452 4.3284644151 -9.5449112275 OAC 4 0.0000000000 + 356 19 OAC H1 0.8348549509 4.0124595537 -9.9602749633 OAC 4 0.0000000000 + 357 19 OAC H2 -0.4252980336 5.4231630428 -9.9615043324 OAC 4 0.0000000000 + 358 19 OAC H3 -1.0133041395 3.7103179424 -9.7905671403 OAC 4 0.0000000000 + 359 19 OAC O1 -0.8743658318 3.4492741038 -7.3674712300 OAC 4 0.0000000000 + 360 19 OAC DO1 -0.9180768846 3.3700325015 -7.4692076844 OAC 4 0.0000000000 + 361 19 OAC O2 -0.1878553560 4.4321050050 -7.5914093962 OAC 4 0.0000000000 + 362 19 OAC DO2 0.0314690706 4.7295202871 -7.6292869550 OAC 4 0.0000000000 + 363 19 OAC H -0.7374323987 3.6739121635 -7.8405472888 OAC 4 0.0000000000 + 364 19 OAC HO2 -0.4049414600 4.1265517436 -6.8576705254 OAC 4 0.0000000000 + 365 19 OAC LPO11 -1.0535697121 3.1776852606 -7.4964110203 OAC 4 0.0000000000 + 366 19 OAC LPO12 -0.7885283257 3.5920157164 -7.0596453789 OAC 4 0.0000000000 + 367 19 OAC LPO21 0.0151596424 4.7171050850 -7.5991466315 OAC 4 0.0000000000 + 368 19 OAC LPO22 -0.3447479278 4.2208656054 -7.3606224014 OAC 4 0.0000000000 + 369 20 OAC C1 -1.6415180176 -10.0056582832 -7.3894237591 OAC 5 0.0000000000 + 370 20 OAC DC1 -2.0312529441 -9.8540642101 -7.5221316510 OAC 5 0.0000000000 + 371 20 OAC C2 -0.3685966147 -10.3742009710 -7.2175540493 OAC 5 0.0000000000 + 372 20 OAC DC2 -0.4803302427 -10.3371321577 -7.2080745285 OAC 5 0.0000000000 + 373 20 OAC H1 0.2338612048 -9.4592814604 -7.0323842155 OAC 5 0.0000000000 + 374 20 OAC H2 -0.0174468217 -10.9479125651 -8.1017880850 OAC 5 0.0000000000 + 375 20 OAC H3 -0.3916656755 -11.0098678599 -6.3066663366 OAC 5 0.0000000000 + 376 20 OAC O1 -2.8619884917 -9.8893356279 -6.9049572600 OAC 5 0.0000000000 + 377 20 OAC DO1 -2.7869911969 -9.9788589648 -6.7757132561 OAC 5 0.0000000000 + 378 20 OAC O2 -2.2033194542 -9.6425713783 -7.9183259653 OAC 5 0.0000000000 + 379 20 OAC DO2 -2.0192880764 -9.5290105710 -8.2166430188 OAC 5 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-6.5074732480 OAC 6 0.0000000000 + 393 21 OAC O1 -8.8417651083 10.0885715346 -6.1762923297 OAC 6 0.0000000000 + 394 21 OAC DO1 -8.7944562838 10.1312948993 -6.3163735342 OAC 6 0.0000000000 + 395 21 OAC O2 -7.7530761775 9.7651711883 -5.5714341195 OAC 6 0.0000000000 + 396 21 OAC DO2 -7.5462584938 9.6306831766 -5.3298609972 OAC 6 0.0000000000 + 397 21 OAC H -8.4700837513 10.0050549081 -6.1775008989 OAC 6 0.0000000000 + 398 21 OAC HO2 -7.9860162841 10.4679660953 -5.9258632632 OAC 6 0.0000000000 + 399 21 OAC LPO11 -9.1636930469 10.0114545854 -6.2899381766 OAC 6 0.0000000000 + 400 21 OAC LPO12 -8.6234323065 10.3612182456 -6.1540536560 OAC 6 0.0000000000 + 401 21 OAC LPO21 -7.5102483174 9.6267873770 -5.3607577061 OAC 6 0.0000000000 + 402 21 OAC LPO22 -7.8278826708 10.0667457228 -5.7325452263 OAC 6 0.0000000000 + 403 22 OAC C1 0.6055241419 -7.0637474218 9.1621752297 OAC 7 0.0000000000 + 404 22 OAC DC1 0.7587176300 -7.1997586221 8.7624897177 OAC 7 0.0000000000 + 405 22 OAC C2 0.3841216236 -6.8305903631 9.9722087760 OAC 7 0.0000000000 + 406 22 OAC DC2 0.3834982508 -6.8745784067 9.9399882523 OAC 7 0.0000000000 + 407 22 OAC H1 0.9240199269 -5.8805804223 10.1729870977 OAC 7 0.0000000000 + 408 22 OAC H2 0.9573247465 -7.4415793932 10.7019015794 OAC 7 0.0000000000 + 409 22 OAC H3 -0.7232691990 -6.7421495868 9.9858027556 OAC 7 0.0000000000 + 410 22 OAC O1 0.2157545122 -7.0937015627 7.8926917292 OAC 7 0.0000000000 + 411 22 OAC DO1 0.0783963321 -7.0488735072 7.9575327506 OAC 7 0.0000000000 + 412 22 OAC O2 1.1560395760 -7.3948090077 8.6059505322 OAC 7 0.0000000000 + 413 22 OAC DO2 1.4701901769 -7.4755932883 8.8101995438 OAC 7 0.0000000000 + 414 22 OAC H 0.2647991196 -7.0546991981 8.4357248982 OAC 7 0.0000000000 + 415 22 OAC HO2 1.1139806806 -7.4488909492 7.8152885600 OAC 7 0.0000000000 + 416 22 OAC LPO11 -0.1034214941 -6.9533725278 7.8621231343 OAC 7 0.0000000000 + 417 22 OAC LPO12 0.4646785558 -7.2394295230 7.6944489940 OAC 7 0.0000000000 + 418 22 OAC LPO21 1.4488987370 -7.4923067985 8.7709586915 OAC 7 0.0000000000 + 419 22 OAC LPO22 1.0182883817 -7.3905879651 8.2842258187 OAC 7 0.0000000000 + 420 23 OAC C1 -8.4713279164 -2.1098970041 -1.7908585673 OAC 8 0.0000000000 + 421 23 OAC DC1 -8.5979725143 -2.0247661171 -1.3535579375 OAC 8 0.0000000000 + 422 23 OAC C2 -8.3457878545 -2.3095522851 -3.0979697186 OAC 8 0.0000000000 + 423 23 OAC DC2 -8.3500740862 -2.3163962094 -2.9536815085 OAC 8 0.0000000000 + 424 23 OAC H1 -8.0938251645 -1.3223090607 -3.5408993056 OAC 8 0.0000000000 + 425 23 OAC H2 -9.2926071165 -2.7299705914 -3.4993457702 OAC 8 0.0000000000 + 426 23 OAC H3 -7.5077680214 -3.0319055299 -3.1992097812 OAC 8 0.0000000000 + 427 23 OAC O1 -7.9981170255 -2.2081089803 -0.5989851660 OAC 8 0.0000000000 + 428 23 OAC DO1 -7.8811086076 -2.3439355946 -0.6552742097 OAC 8 0.0000000000 + 429 23 OAC O2 -8.9840419915 -1.8304070491 -1.1483763012 OAC 8 0.0000000000 + 430 23 OAC DO2 -9.2677284636 -1.6652803061 -1.2780037560 OAC 8 0.0000000000 + 431 23 OAC H 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24 OAC O1 -7.6074165759 0.1902359712 9.0110880592 OAC 9 0.0000000000 + 445 24 OAC DO1 -7.7275632127 0.2247151753 8.8769265539 OAC 9 0.0000000000 + 446 24 OAC O2 -8.1965452217 -0.6376703702 9.5554485085 OAC 9 0.0000000000 + 447 24 OAC DO2 -8.3780974484 -0.9149361909 9.9062387624 OAC 9 0.0000000000 + 448 24 OAC H -8.1445247316 0.0445874472 8.8693150379 OAC 9 0.0000000000 + 449 24 OAC HO2 -7.4519629066 -0.3949653907 9.7676159987 OAC 9 0.0000000000 + 450 24 OAC LPO11 -7.6164556423 0.4370343968 8.7630783167 OAC 9 0.0000000000 + 451 24 OAC LPO12 -7.3858817481 0.0527736802 9.2445970282 OAC 9 0.0000000000 + 452 24 OAC LPO21 -8.2823292560 -0.9059432982 9.7632241942 OAC 9 0.0000000000 + 453 24 OAC LPO22 -7.9241018886 -0.4295564296 9.4849983986 OAC 9 0.0000000000 + 454 25 OAC C1 2.6136872496 2.8027093288 -6.8489269744 OAC 10 0.0000000000 + 455 25 OAC DC1 2.8974296516 3.1321307722 -6.9185146094 OAC 10 0.0000000000 + 456 25 OAC C2 1.9343990050 1.7523268230 -6.4647152853 OAC 10 0.0000000000 + 457 25 OAC DC2 2.0662943073 1.7828810645 -6.4827415192 OAC 10 0.0000000000 + 458 25 OAC H1 0.8669477673 2.0480948670 -6.3787494683 OAC 10 0.0000000000 + 459 25 OAC H2 2.2195444020 1.5271934542 -5.4147971604 OAC 10 0.0000000000 + 460 25 OAC H3 2.1049290772 0.9315462410 -7.1937967158 OAC 10 0.0000000000 + 461 25 OAC O1 3.1385197622 3.4543681136 -7.8137620459 OAC 10 0.0000000000 + 462 25 OAC DO1 3.2581441377 3.2307339321 -7.9161246034 OAC 10 0.0000000000 + 463 25 OAC O2 3.0705862935 3.4909657378 -6.6054866088 OAC 10 0.0000000000 + 464 25 OAC DO2 2.9507727211 3.5738290961 -6.3085040370 OAC 10 0.0000000000 + 465 25 OAC H 3.0942707447 3.0385223900 -7.4620466268 OAC 10 0.0000000000 + 466 25 OAC HO2 3.4313146323 4.0588575200 -7.1153175441 OAC 10 0.0000000000 + 467 25 OAC LPO11 3.0820368477 3.2870511125 -8.1159452710 OAC 10 0.0000000000 + 468 25 OAC LPO12 3.2933905270 3.7438484818 -7.6924518540 OAC 10 0.0000000000 + 469 25 OAC LPO21 3.0883787036 3.5054148843 -6.2562379119 OAC 10 0.0000000000 + 470 25 OAC LPO22 3.1798076826 3.6678456440 -6.8870610874 OAC 10 0.0000000000 + 471 26 OAC C1 -7.8579276599 7.7822422309 0.0060698758 OAC 11 0.0000000000 + 472 26 OAC DC1 -7.7479753795 7.3232798588 -0.0510367788 OAC 11 0.0000000000 + 473 26 OAC C2 -7.8966144730 9.0992823053 0.1794794500 OAC 11 0.0000000000 + 474 26 OAC DC2 -7.8828590558 8.9453521607 0.1820275593 OAC 11 0.0000000000 + 475 26 OAC H1 -7.6251876618 9.5783562284 -0.7854747785 OAC 11 0.0000000000 + 476 26 OAC H2 -7.1751246883 9.3560604396 0.9843635912 OAC 11 0.0000000000 + 477 26 OAC H3 -8.9393008166 9.3206792239 0.4927039620 OAC 11 0.0000000000 + 478 26 OAC O1 -8.5026874275 6.5999203899 -0.1097198307 OAC 11 0.0000000000 + 479 26 OAC DO1 -8.6427652278 6.7037448226 -0.1120299818 OAC 11 0.0000000000 + 480 26 OAC O2 -7.3650571494 7.0790655912 -0.1007544916 OAC 11 0.0000000000 + 481 26 OAC DO2 -6.9964578494 7.1685216752 -0.1197667074 OAC 11 0.0000000000 + 482 26 OAC H -8.3322796376 7.1259688330 -0.0655160929 OAC 11 0.0000000000 + 483 26 OAC HO2 -7.5952314870 6.2851581922 -0.2378193054 OAC 11 0.0000000000 + 484 26 OAC LPO11 -8.8482192862 6.6488882290 -0.0830761565 OAC 11 0.0000000000 + 485 26 OAC LPO12 -8.2713585675 6.3415339325 -0.1568727431 OAC 11 0.0000000000 + 486 26 OAC LPO21 -7.0267244178 7.1686684106 -0.0992387447 OAC 11 0.0000000000 + 487 26 OAC LPO22 -7.5670250147 6.7949114923 -0.1318258525 OAC 11 0.0000000000 + 488 27 OAC C1 -7.3619174734 -9.9918179864 -0.1350055099 OAC 12 0.0000000000 + 489 27 OAC DC1 -7.7619231447 -9.8128398338 -0.3079387817 OAC 12 0.0000000000 + 490 27 OAC C2 -6.2695929662 -10.3520804452 0.5175577803 OAC 12 0.0000000000 + 491 27 OAC DC2 -6.3888846460 -10.3453770224 0.4426926283 OAC 12 0.0000000000 + 492 27 OAC H1 -6.5984841600 -11.0254697577 1.3377397225 OAC 12 0.0000000000 + 493 27 OAC H2 -5.7602174942 -9.4444221179 0.9061629657 OAC 12 0.0000000000 + 494 27 OAC H3 -5.6499023244 -10.8969407863 -0.2263721339 OAC 12 0.0000000000 + 495 27 OAC O1 -8.0926298317 -10.1068614266 -1.2168029650 OAC 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5.3636002741 -2.7712702716 OAC 13 0.0000000000 + 509 28 OAC H1 -2.8989658546 5.6162439962 -1.7041901876 OAC 13 0.0000000000 + 510 28 OAC H2 -3.1632730843 4.1410660999 -2.7838311218 OAC 13 0.0000000000 + 511 28 OAC H3 -4.2582570080 5.6332812571 -2.9271569402 OAC 13 0.0000000000 + 512 28 OAC O1 -2.2575754478 6.7551778314 -4.5275624846 OAC 13 0.0000000000 + 513 28 OAC DO1 -2.3945747866 6.7940211238 -4.5132691868 OAC 13 0.0000000000 + 514 28 OAC O2 -1.6726359674 5.8476868059 -3.9688742374 OAC 13 0.0000000000 + 515 28 OAC DO2 -1.3949581947 5.6095523982 -3.7690275788 OAC 13 0.0000000000 + 516 28 OAC H -2.4381669225 6.4036520320 -4.1782208983 OAC 13 0.0000000000 + 517 28 OAC HO2 -1.3779808601 6.3498997332 -4.5595628743 OAC 13 0.0000000000 + 518 28 OAC LPO11 -2.5329197872 6.9704695363 -4.5458648492 OAC 13 0.0000000000 + 519 28 OAC LPO12 -1.9427960482 6.7094704820 -4.6735925081 OAC 13 0.0000000000 + 520 28 OAC LPO21 -1.4562130591 5.6245494432 -3.8080300825 OAC 13 0.0000000000 + 521 28 OAC LPO22 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30 OAC DO1 9.8689822037 -0.1973176259 9.7127357257 OAC 15 0.0000000000 + 548 30 OAC O2 9.2584445951 -0.0825687716 8.4990076978 OAC 15 0.0000000000 + 549 30 OAC DO2 9.0088112147 -0.1603621859 8.2580069267 OAC 15 0.0000000000 + 550 30 OAC H 9.9091026268 -0.3984920453 9.1438314040 OAC 15 0.0000000000 + 551 30 OAC HO2 9.0569987748 0.3836112570 9.1268075710 OAC 15 0.0000000000 + 552 30 OAC LPO11 9.8314529588 -0.2697835014 9.9566167506 OAC 15 0.0000000000 + 553 30 OAC LPO12 9.5308997938 0.2159947604 9.6304754255 OAC 15 0.0000000000 + 554 30 OAC LPO21 9.0999737993 -0.0544970436 8.1882039254 OAC 15 0.0000000000 + 555 30 OAC LPO22 9.3043091163 0.1000496836 8.7940448913 OAC 15 0.0000000000 + 556 31 OAC C1 3.8566360464 -1.4067385993 -1.7828867915 OAC 16 0.0000000000 + 557 31 OAC DC1 4.2115958481 -1.0678290289 -1.7616289710 OAC 16 0.0000000000 + 558 31 OAC C2 2.8644346103 -2.2436027968 -2.0519137343 OAC 16 0.0000000000 + 559 31 OAC DC2 3.0077420274 -2.1718005776 -2.0075535591 OAC 16 0.0000000000 + 560 31 OAC H1 3.2282759638 -2.9219995865 -2.8529869305 OAC 16 0.0000000000 + 561 31 OAC H2 1.9756376335 -1.6504722040 -2.3561456100 OAC 16 0.0000000000 + 562 31 OAC H3 2.7003519715 -2.8017009495 -1.1053809344 OAC 16 0.0000000000 + 563 31 OAC O1 4.8556302836 -1.0242159636 -0.9705806538 OAC 16 0.0000000000 + 564 31 OAC DO1 4.8121563124 -1.1326322301 -0.8727759344 OAC 16 0.0000000000 + 565 31 OAC O2 4.3435965335 -0.7310420080 -2.0265972149 OAC 16 0.0000000000 + 566 31 OAC DO2 4.2447352748 -0.6130907408 -2.3915001688 OAC 16 0.0000000000 + 567 31 OAC H 4.4421376975 -1.2462670255 -1.2118617851 OAC 16 0.0000000000 + 568 31 OAC HO2 4.9850694036 -0.3597232415 -1.6638741970 OAC 16 0.0000000000 + 569 31 OAC LPO11 4.8742975034 -1.2386702523 -0.6946080230 OAC 16 0.0000000000 + 570 31 OAC LPO12 5.0150269580 -0.7415796299 -1.1017652681 OAC 16 0.0000000000 + 571 31 OAC LPO21 4.2404323220 -0.6162543441 -2.3407324369 OAC 16 0.0000000000 + 572 31 OAC LPO22 4.5811051765 -0.6594160369 -1.7796977115 OAC 16 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35 0.0000000000 + 1408 75 IM1 H1 6.1282246414 7.7444670291 6.8167673779 IM1 35 0.0000000000 + 1409 75 IM1 H2 4.9982790194 9.1769531679 7.0041007563 IM1 35 0.0000000000 + 1410 75 IM1 H3 4.7834417255 7.9956161765 5.6204414237 IM1 35 0.0000000000 + 1411 75 IM1 N1 4.2045524057 7.3103897081 7.4928502472 IM1 35 0.0000000000 + 1412 75 IM1 DN1 4.1737969657 7.2762662435 7.4907255759 IM1 35 0.0000000000 + 1413 75 IM1 C2 4.6072694156 6.2586779558 8.3067421942 IM1 35 0.0000000000 + 1414 75 IM1 DC2 4.5977506054 6.2444349951 8.2875001943 IM1 35 0.0000000000 + 1415 75 IM1 H4 5.6348342462 5.9332876461 8.4121967703 IM1 35 0.0000000000 + 1416 75 IM1 C3 3.4880747408 5.7803623821 8.8894595931 IM1 35 0.0000000000 + 1417 75 IM1 DC3 3.4715354931 5.7640580107 8.8820632409 IM1 35 0.0000000000 + 1418 75 IM1 H5 3.3684382873 4.9558096457 9.5813330673 IM1 35 0.0000000000 + 1419 75 IM1 C4 2.8572707425 7.4661524403 7.5698437585 IM1 35 0.0000000000 + 1420 75 IM1 DC4 2.8541482597 7.4586194203 7.5479008832 IM1 35 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6 0.0000000000 + 1521 81 HOAC DO2 0.6898257617 6.3249978797 4.3759550013 HOAC 6 0.0000000000 + 1522 81 HOAC H 1.6387212296 6.2195549101 3.6453850027 HOAC 6 0.0000000000 + 1523 81 HOAC HO2 0.1127798490 5.7282231665 3.8939058124 HOAC 6 0.0000000000 + 1524 81 HOAC LPO11 0.5017679621 5.5813728118 3.3437115419 HOAC 6 0.0000000000 + 1525 81 HOAC LPO12 0.9476931786 5.6684450371 2.9519724990 HOAC 6 0.0000000000 + 1526 81 HOAC LPO21 1.0323856720 6.1663160042 4.6048187986 HOAC 6 0.0000000000 + 1527 81 HOAC LPO22 0.6433373079 6.4310055822 4.1508450507 HOAC 6 0.0000000000 + 1528 82 HOAC C1 -3.9207482299 -6.1114889803 10.5615528280 HOAC 7 0.0000000000 + 1529 82 HOAC DC1 -3.8406324055 -6.2172852379 10.5507000448 HOAC 7 0.0000000000 + 1530 82 HOAC C2 -5.2652282528 -6.3863495568 10.3456298609 HOAC 7 0.0000000000 + 1531 82 HOAC DC2 -5.2396716320 -6.4218530261 10.3343698218 HOAC 7 0.0000000000 + 1532 82 HOAC H1 -5.4316771022 -6.0996968849 9.2852308660 HOAC 7 0.0000000000 + 1533 82 HOAC H2 -5.8889940488 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HOAC LPO22 3.4080677871 -0.7687893030 -10.1886674864 HOAC 10 0.0000000000 + 1596 86 HOAC C1 -10.4494894076 -9.9808318465 -1.9498859576 HOAC 11 0.0000000000 + 1597 86 HOAC DC1 -10.4830810733 -10.0626360508 -1.9156558660 HOAC 11 0.0000000000 + 1598 86 HOAC C2 -10.2133745579 -10.3407545875 -3.4438322956 HOAC 11 0.0000000000 + 1599 86 HOAC DC2 -10.2684190548 -10.3075547173 -3.3540902341 HOAC 11 0.0000000000 + 1600 86 HOAC H1 -11.0233904907 -11.0216545605 -3.7823148172 HOAC 11 0.0000000000 + 1601 86 HOAC H2 -9.2180574673 -10.8174121466 -3.5721384246 HOAC 11 0.0000000000 + 1602 86 HOAC H3 -10.2747287343 -9.3826300642 -4.0028976436 HOAC 11 0.0000000000 + 1603 86 HOAC O1 -10.8154079416 -9.1994532724 -0.8966765156 HOAC 11 0.0000000000 + 1604 86 HOAC DO1 -10.8179325401 -9.1683634905 -1.3496165333 HOAC 11 0.0000000000 + 1605 86 HOAC O2 -10.4602346055 -10.3321153449 -1.5933478707 HOAC 11 0.0000000000 + 1606 86 HOAC DO2 -10.4145534563 -10.4978064534 -1.3964704080 HOAC 11 0.0000000000 + 1607 86 HOAC 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7.2778157859 HOAC 14 0.0000000000 + 1657 89 HOAC DO2 9.5821543932 -10.4548240873 7.6898055115 HOAC 14 0.0000000000 + 1658 89 HOAC H 9.3284561506 -9.1415842633 6.9771745218 HOAC 14 0.0000000000 + 1659 89 HOAC HO2 9.6729737990 -10.0350353228 8.4306048507 HOAC 14 0.0000000000 + 1660 89 HOAC LPO11 9.4740151538 -9.2968023942 8.2381422064 HOAC 14 0.0000000000 + 1661 89 HOAC LPO12 9.8770273606 -8.9496910154 7.9606801356 HOAC 14 0.0000000000 + 1662 89 HOAC LPO21 8.9168607993 -10.1686852086 7.1065333876 HOAC 14 0.0000000000 + 1663 89 HOAC LPO22 9.3295313327 -10.0634562719 7.6026596495 HOAC 14 0.0000000000 + 1664 90 HOAC C1 -5.3727413207 3.6553478649 2.7067872030 HOAC 15 0.0000000000 + 1665 90 HOAC DC1 -5.3084061207 3.6774127123 2.6585736315 HOAC 15 0.0000000000 + 1666 90 HOAC C2 -6.7371553467 3.7594691507 2.0120458537 HOAC 15 0.0000000000 + 1667 90 HOAC DC2 -6.6865988510 3.7383471741 2.1010253596 HOAC 15 0.0000000000 + 1668 90 HOAC H1 -6.8241781344 2.9504738447 1.2555574990 HOAC 15 0.0000000000 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-4.0846841128 -6.0548485759 HOAC 16 0.0000000000 + 1682 91 HOAC DC1 4.5674165000 -3.9933503899 -6.0393757873 HOAC 16 0.0000000000 + 1683 91 HOAC C2 6.0984964622 -4.3910627761 -6.0304534842 HOAC 16 0.0000000000 + 1684 91 HOAC DC2 5.9963429077 -4.3822147719 -5.9867892993 HOAC 16 0.0000000000 + 1685 91 HOAC H1 6.4884670160 -4.1079185420 -5.0294173657 HOAC 16 0.0000000000 + 1686 91 HOAC H2 6.6307975522 -3.8295497948 -6.8277487377 HOAC 16 0.0000000000 + 1687 91 HOAC H3 6.1887615788 -5.4890508130 -6.1739647426 HOAC 16 0.0000000000 + 1688 91 HOAC O1 3.2694597265 -4.3662045583 -5.9940732508 HOAC 16 0.0000000000 + 1689 91 HOAC DO1 3.6384555774 -4.5703543986 -6.0064919962 HOAC 16 0.0000000000 + 1690 91 HOAC O2 4.4012893739 -3.6114771557 -6.0891210340 HOAC 16 0.0000000000 + 1691 91 HOAC DO2 4.3001721423 -3.3638962629 -6.0315535667 HOAC 16 0.0000000000 + 1692 91 HOAC H 4.4434933381 -4.5776614508 -6.0285592183 HOAC 16 0.0000000000 + 1693 91 HOAC HO2 3.3306031296 -3.4028923903 -6.0792328167 HOAC 16 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9.7469577613 HOAC 18 0.0000000000 + 1719 93 HOAC H1 0.3947186346 0.9076785013 10.0108774671 HOAC 18 0.0000000000 + 1720 93 HOAC H2 0.8911144997 0.2426063761 8.5982622181 HOAC 18 0.0000000000 + 1721 93 HOAC H3 1.7515720819 -0.5060946928 10.0467369590 HOAC 18 0.0000000000 + 1722 93 HOAC O1 -0.8671601567 -2.1606564067 10.4143332066 HOAC 18 0.0000000000 + 1723 93 HOAC DO1 -0.5287208812 -1.9591462890 10.4354168335 HOAC 18 0.0000000000 + 1724 93 HOAC O2 -0.7753460695 -0.9667969441 9.7820603420 HOAC 18 0.0000000000 + 1725 93 HOAC DO2 -1.0108643775 -0.9530523091 9.7055174818 HOAC 18 0.0000000000 + 1726 93 HOAC H -0.0226619042 -1.3299937259 10.2724842864 HOAC 18 0.0000000000 + 1727 93 HOAC HO2 -1.5850952575 -1.6736235710 9.9826745351 HOAC 18 0.0000000000 + 1728 93 HOAC LPO11 -1.1371831961 -2.0693968680 10.3207423160 HOAC 18 0.0000000000 + 1729 93 HOAC LPO12 -0.6016140252 -2.2605249605 10.5118602490 HOAC 18 0.0000000000 + 1730 93 HOAC LPO21 -0.8927164048 -0.6779155346 9.9410312062 HOAC 18 0.0000000000 + 1731 93 HOAC LPO22 -0.8910185476 -1.2021065699 9.5502214803 HOAC 18 0.0000000000 + 1732 94 HOAC C1 -8.4579949098 -8.0022584824 -7.1502011628 HOAC 19 0.0000000000 + 1733 94 HOAC DC1 -8.5060158931 -8.0589787556 -7.1425239418 HOAC 19 0.0000000000 + 1734 94 HOAC C2 -6.9930123935 -7.9580959015 -6.7231511694 HOAC 19 0.0000000000 + 1735 94 HOAC DC2 -7.0869079638 -7.9706280302 -6.7657905089 HOAC 19 0.0000000000 + 1736 94 HOAC H1 -6.4350355828 -8.4351177809 -7.5570774285 HOAC 19 0.0000000000 + 1737 94 HOAC H2 -6.8391728561 -8.3883013947 -5.7104431009 HOAC 19 0.0000000000 + 1738 94 HOAC H3 -6.6432735253 -6.9036174304 -6.7320326408 HOAC 19 0.0000000000 + 1739 94 HOAC O1 -9.5756169040 -7.4917340174 -7.6594922667 HOAC 19 0.0000000000 + 1740 94 HOAC DO1 -9.2323800839 -7.3339948131 -7.5727676360 HOAC 19 0.0000000000 + 1741 94 HOAC O2 -8.7597859868 -8.3889605233 -7.1099302670 HOAC 19 0.0000000000 + 1742 94 HOAC DO2 -8.9129382913 -8.5531461435 -7.1226752336 HOAC 19 0.0000000000 + 1743 94 HOAC H -8.4396681163 -7.4906706746 -7.2818630942 HOAC 19 0.0000000000 + 1744 94 HOAC HO2 -9.8137089755 -8.3993629061 -7.4176597497 HOAC 19 0.0000000000 + 1745 94 HOAC LPO11 -9.7203385988 -7.7507652053 -7.6152376093 HOAC 19 0.0000000000 + 1746 94 HOAC LPO12 -9.4396940679 -7.2286835521 -7.7077564914 HOAC 19 0.0000000000 + 1747 94 HOAC LPO21 -8.7681955192 -8.5723442964 -7.4079230044 HOAC 19 0.0000000000 + 1748 94 HOAC LPO22 -8.8957604291 -8.4082312835 -6.7879992358 HOAC 19 0.0000000000 + 1749 95 HOAC C1 -9.9666692219 4.1530060743 10.2092955535 HOAC 20 0.0000000000 + 1750 95 HOAC DC1 -9.9395065843 4.1105031368 10.2718547715 HOAC 20 0.0000000000 + 1751 95 HOAC C2 -8.8539926508 5.1247723481 9.8380461996 HOAC 20 0.0000000000 + 1752 95 HOAC DC2 -8.9171702504 5.0967271434 9.8336980610 HOAC 20 0.0000000000 + 1753 95 HOAC H1 -8.9225507794 4.9787797165 8.7388160433 HOAC 20 0.0000000000 + 1754 95 HOAC H2 -7.8695407553 4.7945741431 10.2331975782 HOAC 20 0.0000000000 + 1755 95 HOAC H3 -9.0374526114 6.1924543230 10.0844577343 HOAC 20 0.0000000000 + 1756 95 HOAC O1 -11.0271203297 3.7133662359 10.3249219324 HOAC 20 0.0000000000 + 1757 95 HOAC DO1 -10.8169066250 4.3442712035 10.6335134777 HOAC 20 0.0000000000 + 1758 95 HOAC O2 -9.8481377466 3.8307236134 10.5957389310 HOAC 20 0.0000000000 + 1759 95 HOAC DO2 -10.0672838311 3.4756614982 10.4179800536 HOAC 20 0.0000000000 + 1760 95 HOAC H -10.4099743389 4.5982881237 10.7805235814 HOAC 20 0.0000000000 + 1761 95 HOAC HO2 -10.7155738783 3.0591485081 10.9682717397 HOAC 20 0.0000000000 + 1762 95 HOAC LPO11 -10.9346091480 3.5350884855 10.5477643093 HOAC 20 0.0000000000 + 1763 95 HOAC LPO12 -11.1292559203 3.8876539169 10.1031289537 HOAC 20 0.0000000000 + 1764 95 HOAC LPO21 -10.0821172776 3.5714056012 10.6182721882 HOAC 20 0.0000000000 + 1765 95 HOAC LPO22 -9.5507876036 3.9279706191 10.7526653861 HOAC 20 0.0000000000 + 1766 96 HOAC C1 -2.9993021173 9.4886768877 9.2160204789 HOAC 21 0.0000000000 + 1767 96 HOAC DC1 -2.9598334341 9.5434010678 9.1542901990 HOAC 21 0.0000000000 + 1768 96 HOAC C2 -4.4158055276 9.9533155996 9.5377196567 HOAC 21 0.0000000000 + 1769 96 HOAC DC2 -4.3518204794 9.9129927030 9.5240598727 HOAC 21 0.0000000000 + 1770 96 HOAC H1 -5.0841958522 9.6954261459 8.6885621888 HOAC 21 0.0000000000 + 1771 96 HOAC H2 -4.4326942090 11.0395493020 9.7703827572 HOAC 21 0.0000000000 + 1772 96 HOAC H3 -4.7557633036 9.3564527551 10.4109346678 HOAC 21 0.0000000000 + 1773 96 HOAC O1 -1.9426658601 8.6841613185 9.3233319029 HOAC 21 0.0000000000 + 1774 96 HOAC DO1 -2.3305636815 8.7271447100 9.4740772857 HOAC 21 0.0000000000 + 1775 96 HOAC O2 -2.6996859377 9.7260579100 8.8964149852 HOAC 21 0.0000000000 + 1776 96 HOAC DO2 -2.5343890305 9.8332135387 8.7257919596 HOAC 21 0.0000000000 + 1777 96 HOAC H -3.0488748022 9.0685205576 9.5166349200 HOAC 21 0.0000000000 + 1778 96 HOAC HO2 -1.6953357610 9.3534810484 8.6677406263 HOAC 21 0.0000000000 + 1779 96 HOAC LPO11 -1.7894465721 8.8504244535 9.1261507179 HOAC 21 0.0000000000 + 1780 96 HOAC LPO12 -2.0875808412 8.5115753414 9.5213564689 HOAC 21 0.0000000000 + 1781 96 HOAC LPO21 -2.7656533168 9.6278872136 8.5670051808 HOAC 21 0.0000000000 + 1782 96 HOAC LPO22 -2.4913195636 9.9514911789 9.0645318952 HOAC 21 0.0000000000 + 1783 97 HOAC C1 8.7162541147 -1.5062017984 -7.7676012066 HOAC 22 0.0000000000 + 1784 97 HOAC DC1 8.6310316880 -1.5361797966 -7.7479669950 HOAC 22 0.0000000000 + 1785 97 HOAC C2 9.7209713626 -2.1931757679 -8.6157153901 HOAC 22 0.0000000000 + 1786 97 HOAC DC2 9.7000495645 -2.1840085585 -8.5269300522 HOAC 22 0.0000000000 + 1787 97 HOAC H1 9.6632993572 -1.8748429128 -9.6785696290 HOAC 22 0.0000000000 + 1788 97 HOAC H2 9.6151506249 -3.2968030329 -8.5440925449 HOAC 22 0.0000000000 + 1789 97 HOAC H3 10.6425169518 -1.6824280413 -8.2632788872 HOAC 22 0.0000000000 + 1790 97 HOAC O1 8.2610148041 -0.6625705298 -6.8575330707 HOAC 22 0.0000000000 + 1791 97 HOAC DO1 8.6223868424 -0.7432704803 -6.9905221003 HOAC 22 0.0000000000 + 1792 97 HOAC O2 8.2281730408 -1.6017604184 -7.7842526545 HOAC 22 0.0000000000 + 1793 97 HOAC DO2 7.9825995641 -1.6534198527 -7.7507548013 HOAC 22 0.0000000000 + 1794 97 HOAC H 9.0767199484 -1.2061719752 -7.5343748253 HOAC 22 0.0000000000 + 1795 97 HOAC HO2 7.4576876623 -1.1011337789 -7.1757920537 HOAC 22 0.0000000000 + 1796 97 HOAC LPO11 7.9796541620 -0.7554176523 -6.9046032404 HOAC 22 0.0000000000 + 1797 97 HOAC LPO12 8.5387690169 -0.5630401167 -6.8032532941 HOAC 22 0.0000000000 + 1798 97 HOAC LPO21 8.0704888514 -1.4043614074 -8.0264701743 HOAC 22 0.0000000000 + 1799 97 HOAC LPO22 8.1427628728 -1.8550843606 -7.5583498357 HOAC 22 0.0000000000 + 1800 98 HOAC C1 -1.9209357293 7.6084568056 -9.7784548291 HOAC 23 0.0000000000 + 1801 98 HOAC DC1 -1.8331591691 7.6172387289 -9.8540780619 HOAC 23 0.0000000000 + 1802 98 HOAC C2 -2.9801118970 6.6116972161 -9.9756628648 HOAC 23 0.0000000000 + 1803 98 HOAC DC2 -2.9216278758 6.6775377136 -9.9548091038 HOAC 23 0.0000000000 + 1804 98 HOAC H1 -2.5874857634 5.5913980707 -9.7777856935 HOAC 23 0.0000000000 + 1805 98 HOAC H2 -3.3512077592 6.9282688382 -10.9738568696 HOAC 23 0.0000000000 + 1806 98 HOAC H3 -3.8130274880 6.7870256884 -9.2616372732 HOAC 23 0.0000000000 + 1807 98 HOAC O1 -1.2519402044 8.6175943428 -9.1501027478 HOAC 23 0.0000000000 + 1808 98 HOAC DO1 -1.5973644857 8.3807416517 -9.0987081298 HOAC 23 0.0000000000 + 1809 98 HOAC O2 -1.5145100731 7.6691111588 -10.1027767614 HOAC 23 0.0000000000 + 1810 98 HOAC DO2 -1.2784389487 7.7112254510 -10.2725440394 HOAC 23 0.0000000000 + 1811 98 HOAC H -2.0938939588 7.7876979405 -9.3351749843 HOAC 23 0.0000000000 + 1812 98 HOAC HO2 -0.7323545474 8.4128126121 -9.9419715426 HOAC 23 0.0000000000 + 1813 98 HOAC LPO11 -1.0396693000 8.6159453771 -9.3620894078 HOAC 23 0.0000000000 + 1814 98 HOAC LPO12 -1.4590755590 8.6269899614 -8.9332925376 HOAC 23 0.0000000000 + 1815 98 HOAC LPO21 -1.2581590151 7.4437970303 -10.0252030636 HOAC 23 0.0000000000 + 1816 98 HOAC LPO22 -1.5814490082 7.9155679941 -10.3421054210 HOAC 23 0.0000000000 + 1817 99 HOAC C1 -9.5700587287 3.0143825260 -2.9626685168 HOAC 24 0.0000000000 + 1818 99 HOAC DC1 -9.5786966590 2.9563670417 -2.9534687476 HOAC 24 0.0000000000 + 1819 99 HOAC C2 -8.5733793230 3.9756818053 -3.6224497068 HOAC 24 0.0000000000 + 1820 99 HOAC DC2 -8.6849659193 3.9663649283 -3.6011651687 HOAC 24 0.0000000000 + 1821 99 HOAC H1 -8.3763535167 3.6268184252 -4.6586910759 HOAC 24 0.0000000000 + 1822 99 HOAC H2 -7.6358677031 4.0299705271 -3.0287783355 HOAC 24 0.0000000000 + 1823 99 HOAC H3 -9.0685036166 4.9696111457 -3.6581904519 HOAC 24 0.0000000000 + 1824 99 HOAC O1 -10.8022821394 2.6290172434 -2.4883319647 HOAC 24 0.0000000000 + 1825 99 HOAC DO1 -10.6591208307 2.9940015333 -2.6708031006 HOAC 24 0.0000000000 + 1826 99 HOAC O2 -9.4721056037 2.5585711208 -2.8219291125 HOAC 24 0.0000000000 + 1827 99 HOAC DO2 -9.4621148346 2.3266325824 -2.7595851665 HOAC 24 0.0000000000 + 1828 99 HOAC H -9.9958631821 3.3544384931 -2.9986609011 HOAC 24 0.0000000000 + 1829 99 HOAC HO2 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-4.2206729539 10.4846346534 HOAC 25 0.0000000000 + 1842 100 HOAC DO1 2.9609984330 -2.2064034817 11.7654742080 HOAC 25 0.0000000000 + 1843 100 HOAC O2 4.4134581913 -5.0912398752 10.0642133929 HOAC 25 0.0000000000 + 1844 100 HOAC DO2 4.0300012311 -5.0739044875 10.1640241305 HOAC 25 0.0000000000 + 1845 100 HOAC H 5.0611632390 -4.8982584293 9.3698090920 HOAC 25 0.0000000000 + 1846 100 HOAC HO2 2.5860764377 -5.1507284355 10.2841687800 HOAC 25 0.0000000000 + 1847 100 HOAC LPO11 2.3681371972 -4.5166791568 10.4498099797 HOAC 25 0.0000000000 + 1848 100 HOAC LPO12 2.4261695541 -3.9238576271 10.5211207669 HOAC 25 0.0000000000 + 1849 100 HOAC LPO21 4.6822283373 -5.1716112605 10.2735051726 HOAC 25 0.0000000000 + 1850 100 HOAC LPO22 4.2179159112 -5.2472258917 9.8194041215 HOAC 25 0.0000000000 + 1851 101 HOAC C1 4.8671585506 10.5615337325 9.5144473902 HOAC 26 0.0000000000 + 1852 101 HOAC DC1 5.1073415631 10.3865812997 9.3647066285 HOAC 26 0.0000000000 + 1853 101 HOAC C2 3.8596095720 10.4444934075 8.5826882285 HOAC 26 0.0000000000 + 1854 101 HOAC DC2 3.7959765914 10.3996545499 8.5046808754 HOAC 26 0.0000000000 + 1855 101 HOAC H1 3.3574101365 9.4654805462 8.4289008904 HOAC 26 0.0000000000 + 1856 101 HOAC H2 3.8539490052 11.0432618802 7.6468649148 HOAC 26 0.0000000000 + 1857 101 HOAC H3 2.8743739236 10.7405747013 9.0021731326 HOAC 26 0.0000000000 + 1858 101 HOAC O1 5.8431760330 10.5311556290 10.4905755750 HOAC 26 0.0000000000 + 1859 101 HOAC DO1 5.5211118738 10.5873386988 10.4986808871 HOAC 26 0.0000000000 + 1860 101 HOAC O2 5.4034795316 10.2871182029 9.2307021899 HOAC 26 0.0000000000 + 1861 101 HOAC DO2 5.6728387151 10.2108317516 9.1294638519 HOAC 26 0.0000000000 + 1862 101 HOAC H 4.7738121301 10.6224278579 9.8864821837 HOAC 26 0.0000000000 + 1863 101 HOAC HO2 6.3911566239 10.2199746464 9.7544745846 HOAC 26 0.0000000000 + 1864 101 HOAC LPO11 6.0371415093 10.4042988803 10.3000899869 HOAC 26 0.0000000000 + 1865 101 HOAC LPO12 5.6566127735 10.6577819871 10.6884642195 HOAC 26 0.0000000000 + 1866 101 HOAC LPO21 5.3579846945 9.9432061881 9.1842829496 HOAC 26 0.0000000000 + 1867 101 HOAC LPO22 5.6455551391 10.5299295748 9.1604025600 HOAC 26 0.0000000000 + 1868 102 HOAC C1 -10.4873915706 -1.4064411391 4.9807923447 HOAC 27 0.0000000000 + 1869 102 HOAC DC1 -10.4422414419 -1.5221406964 5.0361326713 HOAC 27 0.0000000000 + 1870 102 HOAC C2 -9.8402667797 -1.4272672701 3.6413219554 HOAC 27 0.0000000000 + 1871 102 HOAC DC2 -9.9114964928 -1.3549229993 3.7960085704 HOAC 27 0.0000000000 + 1872 102 HOAC H1 -10.5393040574 -1.9871899652 2.9839373953 HOAC 27 0.0000000000 + 1873 102 HOAC H2 -8.7804708096 -1.7592912401 3.6110963546 HOAC 27 0.0000000000 + 1874 102 HOAC H3 -9.8290215220 -0.3419893585 3.4039058659 HOAC 27 0.0000000000 + 1875 102 HOAC O1 -11.0138777736 -1.7997329842 5.4579487462 HOAC 27 0.0000000000 + 1876 102 HOAC DO1 -10.8681974879 -1.2163222834 5.5062546991 HOAC 27 0.0000000000 + 1877 102 HOAC O2 -10.0874580413 -1.4521153457 5.3826958540 HOAC 27 0.0000000000 + 1878 102 HOAC DO2 -10.3591595467 -1.9906439730 5.4011564537 HOAC 27 0.0000000000 + 1879 102 HOAC H -10.2395898786 -0.7499742678 4.7324537365 HOAC 27 0.0000000000 + 1880 102 HOAC HO2 -10.7769050176 -2.0846095378 6.3532979866 HOAC 27 0.0000000000 + 1881 102 HOAC LPO11 -10.8067242762 -1.8266132267 5.6732738054 HOAC 27 0.0000000000 + 1882 102 HOAC LPO12 -11.2278197351 -1.7779238102 5.2487760974 HOAC 27 0.0000000000 + 1883 102 HOAC LPO21 -10.1973448768 -1.3131594259 5.6845503483 HOAC 27 0.0000000000 + 1884 102 HOAC LPO22 -9.8063907311 -1.6211481350 5.2605112262 HOAC 27 0.0000000000 + 1885 103 HOAC C1 3.3887379153 -9.4625087515 -2.6211953187 HOAC 28 0.0000000000 + 1886 103 HOAC DC1 3.4384371568 -9.4198218485 -2.6398982249 HOAC 28 0.0000000000 + 1887 103 HOAC C2 4.1121955674 -9.7964980322 -1.3020035770 HOAC 28 0.0000000000 + 1888 103 HOAC DC2 4.0787761960 -9.8256189173 -1.3397706312 HOAC 28 0.0000000000 + 1889 103 HOAC H1 3.9403572661 -8.9943389836 -0.5527816746 HOAC 28 0.0000000000 + 1890 103 HOAC H2 5.2034346801 -9.9323538085 -1.4603115314 HOAC 28 0.0000000000 + 1891 103 HOAC H3 3.6665927196 -10.7333556272 -0.9044398096 HOAC 28 0.0000000000 + 1892 103 HOAC O1 2.4330485511 -9.5872252281 -3.5794658143 HOAC 28 0.0000000000 + 1893 103 HOAC DO1 2.5388408502 -9.7690628398 -3.1743608377 HOAC 28 0.0000000000 + 1894 103 HOAC O2 3.5588891837 -9.1273967589 -2.9354631820 HOAC 28 0.0000000000 + 1895 103 HOAC DO2 3.6107013508 -8.9131731256 -3.0753608394 HOAC 28 0.0000000000 + 1896 103 HOAC H 2.9980627887 -9.8209496173 -2.5567559238 HOAC 28 0.0000000000 + 1897 103 HOAC HO2 3.0227257902 -8.8661086512 -3.8463602440 HOAC 28 0.0000000000 + 1898 103 HOAC LPO11 2.5656364863 -9.3762873015 -3.7465754506 HOAC 28 0.0000000000 + 1899 103 HOAC LPO12 2.2930973775 -9.7991240498 -3.4197393031 HOAC 28 0.0000000000 + 1900 103 HOAC LPO21 3.4207676310 -8.8126828434 -2.8692998383 HOAC 28 0.0000000000 + 1901 103 HOAC LPO22 3.7922538592 -9.2688691491 -3.1546126540 HOAC 28 0.0000000000 + 1902 104 HOAC C1 -3.2576086756 5.8320276366 5.5379951780 HOAC 29 0.0000000000 + 1903 104 HOAC DC1 -3.3009191264 5.8468394078 5.5991606270 HOAC 29 0.0000000000 + 1904 104 HOAC C2 -2.7642706054 6.9171623559 4.5861325109 HOAC 29 0.0000000000 + 1905 104 HOAC DC2 -2.8122929211 6.8461674909 4.6124290251 HOAC 29 0.0000000000 + 1906 104 HOAC H1 -1.8652179117 7.4045543458 5.0202687837 HOAC 29 0.0000000000 + 1907 104 HOAC H2 -3.5654243097 7.6632268033 4.3967609628 HOAC 29 0.0000000000 + 1908 104 HOAC H3 -2.4850368775 6.4066749100 3.6396907036 HOAC 29 0.0000000000 + 1909 104 HOAC O1 -3.5085853445 4.5770470283 5.9432596944 HOAC 29 0.0000000000 + 1910 104 HOAC DO1 -3.2967778472 4.7400439139 5.6141535998 HOAC 29 0.0000000000 + 1911 104 HOAC O2 -3.4597479106 5.9190615327 5.9779159030 HOAC 29 0.0000000000 + 1912 104 HOAC DO2 -3.6078238544 5.9392196142 6.1711993419 HOAC 29 0.0000000000 + 1913 104 HOAC H -3.0646798300 5.4340919383 5.2378573213 HOAC 29 0.0000000000 + 1914 104 HOAC HO2 -3.8358698308 5.1412288286 6.6598800692 HOAC 29 0.0000000000 + 1915 104 HOAC LPO11 -3.6245615077 4.6778449981 6.2009209038 HOAC 29 0.0000000000 + 1916 104 HOAC LPO12 -3.3945668438 4.4664599871 5.6887596201 HOAC 29 0.0000000000 + 1917 104 HOAC LPO21 -3.2140974777 5.9950232973 6.2153725835 HOAC 29 0.0000000000 + 1918 104 HOAC LPO22 -3.8087395517 5.8983886229 5.9612586139 HOAC 29 0.0000000000 + 1919 105 HOAC C1 10.4759564006 9.2351524400 8.3800846683 HOAC 30 0.0000000000 + 1920 105 HOAC DC1 10.4042010195 9.0490515275 8.5952462774 HOAC 30 0.0000000000 + 1921 105 HOAC C2 9.8852942551 10.6450713195 8.8083330765 HOAC 30 0.0000000000 + 1922 105 HOAC DC2 10.1511885303 10.2390145780 8.9547863021 HOAC 30 0.0000000000 + 1923 105 HOAC H1 10.7112961595 11.0767837339 9.4130365133 HOAC 30 0.0000000000 + 1924 105 HOAC H2 8.9288244359 10.4028490623 9.3190334421 HOAC 30 0.0000000000 + 1925 105 HOAC H3 10.0682002283 10.5186223457 7.7198124913 HOAC 30 0.0000000000 + 1926 105 HOAC O1 10.2606784772 8.0057530531 8.2072413549 HOAC 30 0.0000000000 + 1927 105 HOAC DO1 10.7356916006 7.8859806802 6.7785058775 HOAC 30 0.0000000000 + 1928 105 HOAC O2 10.6455238207 9.1354941630 9.2885643267 HOAC 30 0.0000000000 + 1929 105 HOAC DO2 10.5264758771 8.6225781581 9.0033985455 HOAC 30 0.0000000000 + 1930 105 HOAC H 10.8388925625 9.6606547834 8.4975043712 HOAC 30 0.0000000000 + 1931 105 HOAC HO2 10.9522687038 7.6264147604 8.7700614142 HOAC 30 0.0000000000 + 1932 105 HOAC LPO11 10.3114906474 7.9506494945 8.4977266750 HOAC 30 0.0000000000 + 1933 105 HOAC LPO12 10.2080772270 8.0506396153 7.9153196103 HOAC 30 0.0000000000 + 1934 105 HOAC LPO21 10.4125318400 9.3138443165 9.4793677850 HOAC 30 0.0000000000 + 1935 105 HOAC LPO22 10.9171168116 8.9213257654 9.3421287250 HOAC 30 0.0000000000 + 1936 106 HOAC C1 3.8759111276 -10.0775071344 -9.1506398785 HOAC 31 0.0000000000 + 1937 106 HOAC DC1 3.8570734290 -9.9872334706 -9.2878736777 HOAC 31 0.0000000000 + 1938 106 HOAC C2 2.8753640989 -9.5639079488 -8.1598227713 HOAC 31 0.0000000000 + 1939 106 HOAC DC2 2.9068043594 -9.5841156803 -8.2503316443 HOAC 31 0.0000000000 + 1940 106 HOAC H1 2.9141870910 -8.4633728342 -8.0127301553 HOAC 31 0.0000000000 + 1941 106 HOAC H2 3.2128604144 -10.1031049921 -7.2489529752 HOAC 31 0.0000000000 + 1942 106 HOAC H3 1.8467078952 -9.8746058832 -8.4420535468 HOAC 31 0.0000000000 + 1943 106 HOAC O1 4.2440274424 -10.7900936115 -9.9567922132 HOAC 31 0.0000000000 + 1944 106 HOAC DO1 3.5966974934 -10.2122737244 -10.2129765394 HOAC 31 0.0000000000 + 1945 106 HOAC O2 4.0703444969 -9.6197800993 -9.4729407136 HOAC 31 0.0000000000 + 1946 106 HOAC DO2 4.4996219905 -9.9208341072 -9.3994330057 HOAC 31 0.0000000000 + 1947 106 HOAC H 3.3910180759 -9.9550523930 -10.0771501997 HOAC 31 0.0000000000 + 1948 106 HOAC HO2 4.9786671368 -10.1833774746 -10.1333171370 HOAC 31 0.0000000000 + 1949 106 HOAC LPO11 4.3433847089 -10.5602303815 -10.1219921802 HOAC 31 0.0000000000 + 1950 106 HOAC LPO12 4.1480598949 -11.0265185392 -9.7990155248 HOAC 31 0.0000000000 + 1951 106 HOAC LPO21 3.8933038320 -9.3280784671 -9.3950513002 HOAC 31 0.0000000000 + 1952 106 HOAC LPO22 4.3368186081 -9.7160179395 -9.6784396825 HOAC 31 0.0000000000 + 1953 107 HOAC C1 3.0824636695 -9.8882898143 10.6163639598 HOAC 32 0.0000000000 + 1954 107 HOAC DC1 3.1122435427 -9.9972020961 10.2607039651 HOAC 32 0.0000000000 + 1955 107 HOAC C2 1.6356678232 -10.3223308414 10.0681673976 HOAC 32 0.0000000000 + 1956 107 HOAC DC2 1.6865474727 -10.3544537425 10.0842996784 HOAC 32 0.0000000000 + 1957 107 HOAC H1 1.4784189383 -10.7804239814 11.0680396210 HOAC 32 0.0000000000 + 1958 107 HOAC H2 1.4895784704 -10.7310217027 9.0454500940 HOAC 32 0.0000000000 + 1959 107 HOAC H3 1.0519466259 -9.3959966090 9.8797650236 HOAC 32 0.0000000000 + 1960 107 HOAC O1 4.0429150500 -9.0289279577 10.4499405981 HOAC 32 0.0000000000 + 1961 107 HOAC DO1 3.6092458980 -9.0671988500 10.5008232162 HOAC 32 0.0000000000 + 1962 107 HOAC O2 3.3674778736 -10.1603346499 10.1537421034 HOAC 32 0.0000000000 + 1963 107 HOAC DO2 3.8218002668 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-0.922000 1.53900 + 1808 HOAC 23 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1809 HOAC 23 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1810 HOAC 23 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1811 HOAC 23 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1812 HOAC 23 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1813 HOAC 23 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1814 HOAC 23 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1815 HOAC 23 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1816 HOAC 23 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1817 HOAC 24 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1818 HOAC 24 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1819 HOAC 24 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1820 HOAC 24 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1821 HOAC 24 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1822 HOAC 24 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 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HOAC 25 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1839 HOAC 25 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1840 HOAC 25 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1841 HOAC 25 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1842 HOAC 25 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1843 HOAC 25 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1844 HOAC 25 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1845 HOAC 25 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1846 HOAC 25 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1847 HOAC 25 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1848 HOAC 25 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1849 HOAC 25 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1850 HOAC 25 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1851 HOAC 26 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1852 HOAC 26 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1853 HOAC 26 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1854 HOAC 26 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1855 HOAC 26 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1856 HOAC 26 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1857 HOAC 26 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1858 HOAC 26 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1859 HOAC 26 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1860 HOAC 26 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1861 HOAC 26 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1862 HOAC 26 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1863 HOAC 26 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1864 HOAC 26 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1865 HOAC 26 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1866 HOAC 26 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1867 HOAC 26 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1868 HOAC 27 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1869 HOAC 27 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1870 HOAC 27 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1871 HOAC 27 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1872 HOAC 27 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1873 HOAC 27 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1874 HOAC 27 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1875 HOAC 27 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1876 HOAC 27 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1877 HOAC 27 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1878 HOAC 27 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1879 HOAC 27 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1880 HOAC 27 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1881 HOAC 27 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1882 HOAC 27 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1883 HOAC 27 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1884 HOAC 27 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1885 HOAC 28 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1886 HOAC 28 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1887 HOAC 28 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1888 HOAC 28 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1889 HOAC 28 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1890 HOAC 28 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1891 HOAC 28 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1892 HOAC 28 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1893 HOAC 28 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1894 HOAC 28 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1895 HOAC 28 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1896 HOAC 28 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1897 HOAC 28 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1898 HOAC 28 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1899 HOAC 28 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1900 HOAC 28 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1901 HOAC 28 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1902 HOAC 29 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1903 HOAC 29 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1904 HOAC 29 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1905 HOAC 29 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1906 HOAC 29 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1907 HOAC 29 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1908 HOAC 29 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1909 HOAC 29 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1910 HOAC 29 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1911 HOAC 29 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1912 HOAC 29 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1913 HOAC 29 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1914 HOAC 29 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1915 HOAC 29 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1916 HOAC 29 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1917 HOAC 29 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1918 HOAC 29 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1919 HOAC 30 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1920 HOAC 30 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1921 HOAC 30 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1922 HOAC 30 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1923 HOAC 30 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1924 HOAC 30 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1925 HOAC 30 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1926 HOAC 30 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1927 HOAC 30 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1928 HOAC 30 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1929 HOAC 30 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1930 HOAC 30 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1931 HOAC 30 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1932 HOAC 30 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1933 HOAC 30 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1934 HOAC 30 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1935 HOAC 30 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1936 HOAC 31 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1937 HOAC 31 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1938 HOAC 31 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1939 HOAC 31 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1940 HOAC 31 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1941 HOAC 31 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1942 HOAC 31 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1943 HOAC 31 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1944 HOAC 31 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1945 HOAC 31 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1946 HOAC 31 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1947 HOAC 31 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1948 HOAC 31 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1949 HOAC 31 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1950 HOAC 31 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1951 HOAC 31 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1952 HOAC 31 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1953 HOAC 32 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1954 HOAC 32 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1955 HOAC 32 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1956 HOAC 32 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1957 HOAC 32 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1958 HOAC 32 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1959 HOAC 32 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1960 HOAC 32 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1961 HOAC 32 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1962 HOAC 32 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1963 HOAC 32 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1964 HOAC 32 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1965 HOAC 32 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1966 HOAC 32 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1967 HOAC 32 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1968 HOAC 32 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1969 HOAC 32 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1970 HOAC 33 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1971 HOAC 33 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1972 HOAC 33 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1973 HOAC 33 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1974 HOAC 33 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1975 HOAC 33 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1976 HOAC 33 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1977 HOAC 33 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1978 HOAC 33 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1979 HOAC 33 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1980 HOAC 33 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1981 HOAC 33 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1982 HOAC 33 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1983 HOAC 33 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1984 HOAC 33 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1985 HOAC 33 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1986 HOAC 33 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1987 HOAC 34 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1988 HOAC 34 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1989 HOAC 34 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1990 HOAC 34 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1991 HOAC 34 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1992 HOAC 34 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1993 HOAC 34 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1994 HOAC 34 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1995 HOAC 34 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1996 HOAC 34 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1997 HOAC 34 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1998 HOAC 34 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1999 HOAC 34 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 2000 HOAC 34 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 2001 HOAC 34 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 2002 HOAC 34 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 2003 HOAC 34 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 2004 HOAC 35 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 2005 HOAC 35 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 2006 HOAC 35 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 2007 HOAC 35 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 2008 HOAC 35 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2009 HOAC 35 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2010 HOAC 35 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2011 HOAC 35 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 2012 HOAC 35 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 2013 HOAC 35 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 2014 HOAC 35 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 2015 HOAC 35 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 2016 HOAC 35 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 2017 HOAC 35 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 2018 HOAC 35 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 2019 HOAC 35 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 2020 HOAC 35 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 2021 H2OAC 1 H2OAC C1 CD2O2A 3.67620 11.6110 0 -1.20700 0.708000 + 2022 H2OAC 1 H2OAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 2023 H2OAC 1 H2OAC C2 CD33A 3.29220 11.6110 0 -2.11400 0.750000 + 2024 H2OAC 1 H2OAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 2025 H2OAC 1 H2OAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2026 H2OAC 1 H2OAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2027 H2OAC 1 H2OAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2028 H2OAC 1 H2OAC O1 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2029 H2OAC 1 H2OAC DO1 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2030 H2OAC 1 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2031 H2OAC 1 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2032 H2OAC 1 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2033 H2OAC 1 H2OAC HO2 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2034 H2OAC 1 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2035 H2OAC 1 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2036 H2OAC 1 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2037 H2OAC 1 H2OAC LPO22 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2038 H2OAC 2 H2OAC C1 CD2O2A 3.67620 11.6110 0 -1.20700 0.708000 + 2039 H2OAC 2 H2OAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 2040 H2OAC 2 H2OAC C2 CD33A 3.29220 11.6110 0 -2.11400 0.750000 + 2041 H2OAC 2 H2OAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 2042 H2OAC 2 H2OAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2043 H2OAC 2 H2OAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2044 H2OAC 2 H2OAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2045 H2OAC 2 H2OAC O1 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2046 H2OAC 2 H2OAC DO1 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2047 H2OAC 2 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2048 H2OAC 2 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2049 H2OAC 2 H2OAC H HDP1A 0.370000 1.00800 0 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1342 94 HOAC H3 -6.6640000000 -6.9620000000 -6.7350000000 HOAC 19 0.0000000000 + 1343 94 HOAC O1 -9.0600000000 -6.9720000000 -7.6030000000 HOAC 19 0.0000000000 + 1344 94 HOAC O2 -9.1250000000 -9.1900000000 -6.9990000000 HOAC 19 0.0000000000 + 1345 94 HOAC H -8.4630000000 -6.1870000000 -7.6680000000 HOAC 19 0.0000000000 + 1346 94 HOAC HO2 -10.0550000000 -9.0590000000 -7.2970000000 HOAC 19 0.0000000000 + 1347 95 HOAC C1 -9.9320000000 4.2520000000 10.4850000000 HOAC 20 0.0000000000 + 1348 95 HOAC C2 -8.8730000000 5.1140000000 9.8460000000 HOAC 20 0.0000000000 + 1349 95 HOAC H1 -8.9120000000 4.9750000000 8.7640000000 HOAC 20 0.0000000000 + 1350 95 HOAC H2 -7.8910000000 4.8030000000 10.2080000000 HOAC 20 0.0000000000 + 1351 95 HOAC H3 -9.0300000000 6.1740000000 10.0830000000 HOAC 20 0.0000000000 + 1352 95 HOAC O1 -11.0130000000 4.8700000000 11.0100000000 HOAC 20 0.0000000000 + 1353 95 HOAC O2 -9.8230000000 2.9680000000 10.5060000000 HOAC 20 0.0000000000 + 1354 95 HOAC H -11.0030000000 5.8540000000 10.9270000000 HOAC 20 0.0000000000 + 1355 95 HOAC HO2 -10.6100000000 2.5730000000 10.9490000000 HOAC 20 0.0000000000 + 1356 96 HOAC C1 -2.9910000000 9.5620000000 9.1470000000 HOAC 21 0.0000000000 + 1357 96 HOAC C2 -4.3990000000 9.9440000000 9.5250000000 HOAC 21 0.0000000000 + 1358 96 HOAC H1 -5.0570000000 9.7500000000 8.6750000000 HOAC 21 0.0000000000 + 1359 96 HOAC H2 -4.4310000000 11.0080000000 9.7610000000 HOAC 21 0.0000000000 + 1360 96 HOAC H3 -4.7470000000 9.3670000000 10.3920000000 HOAC 21 0.0000000000 + 1361 96 HOAC O1 -2.4670000000 8.4520000000 9.7150000000 HOAC 21 0.0000000000 + 1362 96 HOAC O2 -2.3190000000 10.2530000000 8.2930000000 HOAC 21 0.0000000000 + 1363 96 HOAC H -3.0720000000 7.9890000000 10.3430000000 HOAC 21 0.0000000000 + 1364 96 HOAC HO2 -1.4300000000 9.8490000000 8.1610000000 HOAC 21 0.0000000000 + 1365 97 HOAC C1 8.6490000000 -1.5660000000 -7.7820000000 HOAC 22 0.0000000000 + 1366 97 HOAC C2 9.7540000000 -2.2130000000 -8.5780000000 HOAC 22 0.0000000000 + 1367 97 HOAC H1 9.6740000000 -1.8910000000 -9.6180000000 HOAC 22 0.0000000000 + 1368 97 HOAC H2 9.6410000000 -3.2970000000 -8.5330000000 HOAC 22 0.0000000000 + 1369 97 HOAC H3 10.7400000000 -1.9330000000 -8.1850000000 HOAC 22 0.0000000000 + 1370 97 HOAC O1 8.9890000000 -0.5860000000 -6.9160000000 HOAC 22 0.0000000000 + 1371 97 HOAC O2 7.4200000000 -1.9180000000 -7.9410000000 HOAC 22 0.0000000000 + 1372 97 HOAC H 9.9560000000 -0.3850000000 -6.8840000000 HOAC 22 0.0000000000 + 1373 97 HOAC HO2 6.8400000000 -1.3810000000 -7.3520000000 HOAC 22 0.0000000000 + 1374 98 HOAC C1 -1.8720000000 7.5810000000 -9.8770000000 HOAC 23 0.0000000000 + 1375 98 HOAC C2 -2.9930000000 6.5820000000 -10.0060000000 HOAC 23 0.0000000000 + 1376 98 HOAC H1 -2.5960000000 5.5810000000 -9.8250000000 HOAC 23 0.0000000000 + 1377 98 HOAC H2 -3.3970000000 6.6250000000 -11.0190000000 HOAC 23 0.0000000000 + 1378 98 HOAC H3 -3.7950000000 6.7910000000 -9.2850000000 HOAC 23 0.0000000000 + 1379 98 HOAC O1 -1.8720000000 8.3880000000 -8.7930000000 HOAC 23 0.0000000000 + 1380 98 HOAC O2 -0.9320000000 7.6440000000 -10.7550000000 HOAC 23 0.0000000000 + 1381 98 HOAC H -2.6290000000 8.2460000000 -8.1750000000 HOAC 23 0.0000000000 + 1382 98 HOAC HO2 -0.2830000000 8.3410000000 -10.5000000000 HOAC 23 0.0000000000 + 1383 99 HOAC C1 -9.5240000000 2.9700000000 -2.9630000000 HOAC 24 0.0000000000 + 1384 99 HOAC C2 -8.6070000000 3.9710000000 -3.6170000000 HOAC 24 0.0000000000 + 1385 99 HOAC H1 -8.3860000000 3.6350000000 -4.6320000000 HOAC 24 0.0000000000 + 1386 99 HOAC H2 -7.6760000000 4.0280000000 -3.0520000000 HOAC 24 0.0000000000 + 1387 99 HOAC H3 -9.0700000000 4.9660000000 -3.6570000000 HOAC 24 0.0000000000 + 1388 99 HOAC O1 -10.8100000000 3.3340000000 -2.7610000000 HOAC 24 0.0000000000 + 1389 99 HOAC O2 -9.1040000000 1.7990000000 -2.6310000000 HOAC 24 0.0000000000 + 1390 99 HOAC H -11.0300000000 4.2480000000 -3.0650000000 HOAC 24 0.0000000000 + 1391 99 HOAC HO2 -9.8410000000 1.2790000000 -2.2320000000 HOAC 24 0.0000000000 + 1392 100 HOAC C1 4.3360000000 -4.3490000000 10.3230000000 HOAC 25 0.0000000000 + 1393 100 HOAC C2 5.7990000000 -4.0160000000 10.1740000000 HOAC 25 0.0000000000 + 1394 100 HOAC H1 6.0440000000 -3.9740000000 9.1110000000 HOAC 25 0.0000000000 + 1395 100 HOAC H2 6.3950000000 -4.7990000000 10.6440000000 HOAC 25 0.0000000000 + 1396 100 HOAC H3 6.0340000000 -3.0500000000 10.6400000000 HOAC 25 0.0000000000 + 1397 100 HOAC O1 3.5080000000 -3.3680000000 10.7460000000 HOAC 25 0.0000000000 + 1398 100 HOAC O2 3.8860000000 -5.5200000000 10.0320000000 HOAC 25 0.0000000000 + 1399 100 HOAC H 3.9540000000 -2.5050000000 10.9270000000 HOAC 25 0.0000000000 + 1400 100 HOAC HO2 2.9120000000 -5.5500000000 10.1760000000 HOAC 25 0.0000000000 + 1401 101 HOAC C1 5.0550000000 10.4050000000 9.3260000000 HOAC 26 0.0000000000 + 1402 101 HOAC C2 3.7200000000 10.4960000000 8.6310000000 HOAC 26 0.0000000000 + 1403 101 HOAC H1 3.3580000000 9.4860000000 8.4310000000 HOAC 26 0.0000000000 + 1404 101 HOAC H2 3.8440000000 11.0220000000 7.6830000000 HOAC 26 0.0000000000 + 1405 101 HOAC H3 2.9870000000 11.0290000000 9.2500000000 HOAC 26 0.0000000000 + 1406 101 HOAC O1 5.1040000000 10.7330000000 10.6360000000 HOAC 26 0.0000000000 + 1407 101 HOAC O2 6.1060000000 10.0030000000 8.7000000000 HOAC 26 0.0000000000 + 1408 101 HOAC H 4.2390000000 11.0130000000 11.0220000000 HOAC 26 0.0000000000 + 1409 101 HOAC HO2 6.8780000000 9.9950000000 9.3130000000 HOAC 26 0.0000000000 + 1410 102 HOAC C1 -10.3510000000 -1.5810000000 5.1230000000 HOAC 27 0.0000000000 + 1411 102 HOAC C2 -9.8720000000 -1.3840000000 3.7070000000 HOAC 27 0.0000000000 + 1412 102 HOAC H1 -10.5130000000 -1.9580000000 3.0360000000 HOAC 27 0.0000000000 + 1413 102 HOAC H2 -8.8480000000 -1.7510000000 3.6200000000 HOAC 27 0.0000000000 + 1414 102 HOAC H3 -9.9040000000 -0.3240000000 3.4220000000 HOAC 27 0.0000000000 + 1415 102 HOAC O1 -10.9640000000 -0.5400000000 5.7300000000 HOAC 27 0.0000000000 + 1416 102 HOAC O2 -10.2030000000 -2.7100000000 5.7250000000 HOAC 27 0.0000000000 + 1417 102 HOAC H -11.0380000000 0.2730000000 5.1740000000 HOAC 27 0.0000000000 + 1418 102 HOAC HO2 -10.5860000000 -2.6580000000 6.6320000000 HOAC 27 0.0000000000 + 1419 103 HOAC C1 3.4620000000 -9.4090000000 -2.6150000000 HOAC 28 0.0000000000 + 1420 103 HOAC C2 4.0990000000 -9.8080000000 -1.3090000000 HOAC 28 0.0000000000 + 1421 103 HOAC H1 3.9310000000 -9.0140000000 -0.5780000000 HOAC 28 0.0000000000 + 1422 103 HOAC H2 5.1740000000 -9.9310000000 -1.4560000000 HOAC 28 0.0000000000 + 1423 103 HOAC H3 3.6730000000 -10.7460000000 -0.9310000000 HOAC 28 0.0000000000 + 1424 103 HOAC O1 2.3450000000 -10.0670000000 -2.9960000000 HOAC 28 0.0000000000 + 1425 103 HOAC O2 3.9510000000 -8.4560000000 -3.3320000000 HOAC 28 0.0000000000 + 1426 103 HOAC H 2.0470000000 -10.7680000000 -2.3670000000 HOAC 28 0.0000000000 + 1427 103 HOAC HO2 3.3990000000 -8.3270000000 -4.1380000000 HOAC 28 0.0000000000 + 1428 104 HOAC C1 -3.2920000000 5.8920000000 5.5870000000 HOAC 29 0.0000000000 + 1429 104 HOAC C2 -2.7740000000 6.9010000000 4.5960000000 HOAC 29 0.0000000000 + 1430 104 HOAC H1 -1.9020000000 7.4010000000 5.0240000000 HOAC 29 0.0000000000 + 1431 104 HOAC H2 -3.5480000000 7.6450000000 4.4020000000 HOAC 29 0.0000000000 + 1432 104 HOAC H3 -2.4880000000 6.4190000000 3.6520000000 HOAC 29 0.0000000000 + 1433 104 HOAC O1 -3.1060000000 4.5830000000 5.3060000000 HOAC 29 0.0000000000 + 1434 104 HOAC O2 -3.8690000000 6.2630000000 6.6770000000 HOAC 29 0.0000000000 + 1435 104 HOAC H -2.6400000000 4.4080000000 4.4530000000 HOAC 29 0.0000000000 + 1436 104 HOAC HO2 -4.1270000000 5.4720000000 7.2050000000 HOAC 29 0.0000000000 + 1437 105 HOAC C1 10.5340000000 9.0700000000 8.5250000000 HOAC 30 0.0000000000 + 1438 105 HOAC C2 10.0020000000 10.4600000000 8.7630000000 HOAC 30 0.0000000000 + 1439 105 HOAC H1 10.7050000000 11.0020000000 9.3990000000 HOAC 30 0.0000000000 + 1440 105 HOAC H2 9.0400000000 10.3940000000 9.2740000000 HOAC 30 0.0000000000 + 1441 105 HOAC H3 9.8760000000 11.0030000000 7.8170000000 HOAC 30 0.0000000000 + 1442 105 HOAC O1 11.0050000000 8.7810000000 7.2910000000 HOAC 30 0.0000000000 + 1443 105 HOAC O2 10.5640000000 8.1970000000 9.4710000000 HOAC 30 0.0000000000 + 1444 105 HOAC H 10.9490000000 9.5260000000 6.6450000000 HOAC 30 0.0000000000 + 1445 105 HOAC HO2 10.9540000000 7.3560000000 9.1370000000 HOAC 30 0.0000000000 + 1446 106 HOAC C1 3.8340000000 -9.9070000000 -9.3160000000 HOAC 31 0.0000000000 + 1447 106 HOAC C2 2.8850000000 -9.5710000000 -8.1950000000 HOAC 31 0.0000000000 + 1448 106 HOAC H1 2.9140000000 -8.4930000000 -8.0200000000 HOAC 31 0.0000000000 + 1449 106 HOAC H2 3.2040000000 -10.0860000000 -7.2870000000 HOAC 31 0.0000000000 + 1450 106 HOAC H3 1.8580000000 -9.8700000000 -8.4420000000 HOAC 31 0.0000000000 + 1451 106 HOAC O1 3.3000000000 -10.2670000000 -10.5040000000 HOAC 31 0.0000000000 + 1452 106 HOAC O2 5.1100000000 -9.8300000000 -9.1550000000 HOAC 31 0.0000000000 + 1453 106 HOAC H 2.3130000000 -10.2800000000 -10.5230000000 HOAC 31 0.0000000000 + 1454 106 HOAC HO2 5.5680000000 -10.0720000000 -9.9930000000 HOAC 31 0.0000000000 + 1455 107 HOAC C1 3.0690000000 -10.0850000000 10.3330000000 HOAC 32 0.0000000000 + 1456 107 HOAC C2 1.6160000000 -10.4020000000 10.0850000000 HOAC 32 0.0000000000 + 1457 107 HOAC H1 1.2460000000 -11.0200000000 10.9060000000 HOAC 32 0.0000000000 + 1458 107 HOAC H2 1.5250000000 -10.9610000000 9.1520000000 HOAC 32 0.0000000000 + 1459 107 HOAC H3 1.0160000000 -9.4850000000 10.0210000000 HOAC 32 0.0000000000 + 1460 107 HOAC O1 3.3840000000 -8.8180000000 10.6830000000 HOAC 32 0.0000000000 + 1461 107 HOAC O2 3.9750000000 -10.9950000000 10.2390000000 HOAC 32 0.0000000000 + 1462 107 HOAC H 2.6130000000 -8.2040000000 10.7400000000 HOAC 32 0.0000000000 + 1463 107 HOAC HO2 4.8580000000 -10.6110000000 10.4470000000 HOAC 32 0.0000000000 + 1464 108 HOAC C1 -9.5400000000 -7.8910000000 1.8820000000 HOAC 33 0.0000000000 + 1465 108 HOAC C2 -8.9610000000 -6.7470000000 1.0890000000 HOAC 33 0.0000000000 + 1466 108 HOAC H1 -9.1730000000 -5.8130000000 1.6120000000 HOAC 33 0.0000000000 + 1467 108 HOAC H2 -9.4320000000 -6.7170000000 0.1050000000 HOAC 33 0.0000000000 + 1468 108 HOAC H3 -7.8750000000 -6.8570000000 0.9690000000 HOAC 33 0.0000000000 + 1469 108 HOAC O1 -8.6780000000 -8.7100000000 2.5250000000 HOAC 33 0.0000000000 + 1470 108 HOAC O2 -10.8130000000 -8.0670000000 1.9650000000 HOAC 33 0.0000000000 + 1471 108 HOAC H -7.7250000000 -8.4760000000 2.4060000000 HOAC 33 0.0000000000 + 1472 108 HOAC HO2 -11.0060000000 -8.8500000000 2.5320000000 HOAC 33 0.0000000000 + 1473 109 HOAC C1 -4.7470000000 -2.8070000000 -9.8290000000 HOAC 34 0.0000000000 + 1474 109 HOAC C2 -3.3070000000 -2.5600000000 -10.1970000000 HOAC 34 0.0000000000 + 1475 109 HOAC H1 -2.6800000000 -2.7720000000 -9.3280000000 HOAC 34 0.0000000000 + 1476 109 HOAC H2 -3.1830000000 -1.5120000000 -10.4760000000 HOAC 34 0.0000000000 + 1477 109 HOAC H3 -2.9960000000 -3.1990000000 -11.0340000000 HOAC 34 0.0000000000 + 1478 109 HOAC O1 -5.3540000000 -3.8920000000 -10.3610000000 HOAC 34 0.0000000000 + 1479 109 HOAC O2 -5.3710000000 -2.0270000000 -9.0160000000 HOAC 34 0.0000000000 + 1480 109 HOAC H -4.7810000000 -4.4300000000 -10.9590000000 HOAC 34 0.0000000000 + 1481 109 HOAC HO2 -6.2930000000 -2.3500000000 -8.8830000000 HOAC 34 0.0000000000 + 1482 110 HOAC C1 8.1760000000 9.1060000000 5.8650000000 HOAC 35 0.0000000000 + 1483 110 HOAC C2 8.8000000000 7.8400000000 6.3940000000 HOAC 35 0.0000000000 + 1484 110 HOAC H1 8.1120000000 7.0100000000 6.2230000000 HOAC 35 0.0000000000 + 1485 110 HOAC H2 8.9690000000 7.9440000000 7.4670000000 HOAC 35 0.0000000000 + 1486 110 HOAC H3 9.7550000000 7.6300000000 5.8940000000 HOAC 35 0.0000000000 + 1487 110 HOAC O1 8.7000000000 9.6410000000 4.7400000000 HOAC 35 0.0000000000 + 1488 110 HOAC O2 7.1630000000 9.6440000000 6.4500000000 HOAC 35 0.0000000000 + 1489 110 HOAC H 9.4650000000 9.1410000000 4.3650000000 HOAC 35 0.0000000000 + 1490 110 HOAC HO2 6.8830000000 10.4520000000 5.9580000000 HOAC 35 0.0000000000 + 1491 111 H2OAC C1 10.6960000000 4.4130000000 0.9170000000 H2OAC 1 0.0000000000 + 1492 111 H2OAC C2 10.4440000000 3.6920000000 2.2160000000 H2OAC 1 0.0000000000 + 1493 111 H2OAC H1 9.3800000000 3.7570000000 2.4550000000 H2OAC 1 0.0000000000 + 1494 111 H2OAC H2 11.0150000000 4.1740000000 3.0110000000 H2OAC 1 0.0000000000 + 1495 111 H2OAC H3 10.7360000000 2.6360000000 2.1460000000 H2OAC 1 0.0000000000 + 1496 111 H2OAC O1 10.9810000000 3.6650000000 -0.1720000000 H2OAC 1 0.0000000000 + 1497 111 H2OAC O2 10.6170000000 5.6970000000 0.8410000000 H2OAC 1 0.0000000000 + 1498 111 H2OAC H 11.0020000000 2.6920000000 -0.0060000000 H2OAC 1 0.0000000000 + 1499 111 H2OAC HO2 10.7980000000 5.9890000000 -0.0820000000 H2OAC 1 0.0000000000 + 1500 112 H2OAC C1 5.4620000000 -0.1470000000 5.6350000000 H2OAC 2 0.0000000000 + 1501 112 H2OAC C2 4.0750000000 0.1180000000 6.1620000000 H2OAC 2 0.0000000000 + 1502 112 H2OAC H1 3.5010000000 -0.8110000000 6.1250000000 H2OAC 2 0.0000000000 + 1503 112 H2OAC H2 3.5870000000 0.8610000000 5.5300000000 H2OAC 2 0.0000000000 + 1504 112 H2OAC H3 4.1080000000 0.4840000000 7.1970000000 H2OAC 2 0.0000000000 + 1505 112 H2OAC O1 6.4810000000 -0.1530000000 6.5230000000 H2OAC 2 0.0000000000 + 1506 112 H2OAC O2 5.6660000000 -0.3860000000 4.3860000000 H2OAC 2 0.0000000000 + 1507 112 H2OAC H 6.2130000000 0.0260000000 7.4570000000 H2OAC 2 0.0000000000 + 1508 112 H2OAC HO2 6.6260000000 -0.5480000000 4.2290000000 H2OAC 2 0.0000000000 + 1509 113 H2OAC C1 10.0470000000 -7.6150000000 -5.9660000000 H2OAC 3 0.0000000000 + 1510 113 H2OAC C2 9.6600000000 -7.6400000000 -4.5090000000 H2OAC 3 0.0000000000 + 1511 113 H2OAC H1 10.5660000000 -7.7160000000 -3.9050000000 H2OAC 3 0.0000000000 + 1512 113 H2OAC H2 9.0340000000 -8.5140000000 -4.3190000000 H2OAC 3 0.0000000000 + 1513 113 H2OAC H3 9.1120000000 -6.7310000000 -4.2290000000 H2OAC 3 0.0000000000 + 1514 113 H2OAC O1 9.9130000000 -6.4470000000 -6.6310000000 H2OAC 3 0.0000000000 + 1515 113 H2OAC O2 10.5140000000 -8.6640000000 -6.5490000000 H2OAC 3 0.0000000000 + 1516 113 H2OAC H 9.5610000000 -5.7020000000 -6.0860000000 H2OAC 3 0.0000000000 + 1517 113 H2OAC HO2 10.7230000000 -8.4580000000 -7.4900000000 H2OAC 3 0.0000000000 + 1518 114 H2OAC C1 0.4540000000 5.3980000000 -2.0390000000 H2OAC 4 0.0000000000 + 1519 114 H2OAC C2 -0.0390000000 6.8200000000 -1.9520000000 H2OAC 4 0.0000000000 + 1520 114 H2OAC H1 0.1730000000 7.2060000000 -0.9530000000 H2OAC 4 0.0000000000 + 1521 114 H2OAC H2 -1.1180000000 6.8360000000 -2.1160000000 H2OAC 4 0.0000000000 + 1522 114 H2OAC H3 0.4530000000 7.4560000000 -2.7000000000 H2OAC 4 0.0000000000 + 1523 114 H2OAC O1 1.5510000000 5.1590000000 -2.7920000000 H2OAC 4 0.0000000000 + 1524 114 H2OAC O2 -0.1330000000 4.4490000000 -1.3970000000 H2OAC 4 0.0000000000 + 1525 114 H2OAC H 1.9310000000 5.9590000000 -3.2290000000 H2OAC 4 0.0000000000 + 1526 114 H2OAC HO2 0.3330000000 3.5960000000 -1.5610000000 H2OAC 4 0.0000000000 + 1527 115 H2OAC C1 6.5160000000 2.8730000000 -7.8450000000 H2OAC 5 0.0000000000 + 1528 115 H2OAC C2 7.8650000000 3.3720000000 -7.3950000000 H2OAC 5 0.0000000000 + 1529 115 H2OAC H1 8.4170000000 3.7300000000 -8.2670000000 H2OAC 5 0.0000000000 + 1530 115 H2OAC H2 8.4190000000 2.5500000000 -6.9390000000 H2OAC 5 0.0000000000 + 1531 115 H2OAC H3 7.7630000000 4.1900000000 -6.6690000000 H2OAC 5 0.0000000000 + 1532 115 H2OAC O1 5.4330000000 3.6140000000 -7.5240000000 H2OAC 5 0.0000000000 + 1533 115 H2OAC O2 6.4020000000 1.7900000000 -8.5330000000 H2OAC 5 0.0000000000 + 1534 115 H2OAC H 5.6340000000 4.4320000000 -7.0080000000 H2OAC 5 0.0000000000 + 1535 115 H2OAC HO2 5.4540000000 1.6290000000 -8.7480000000 H2OAC 5 0.0000000000 + 1536 116 H2OAC C1 -8.0410000000 6.3160000000 -9.2780000000 H2OAC 6 0.0000000000 + 1537 116 H2OAC C2 -8.4030000000 5.5500000000 -8.0310000000 H2OAC 6 0.0000000000 + 1538 116 H2OAC H1 -7.4940000000 5.3630000000 -7.4570000000 H2OAC 6 0.0000000000 + 1539 116 H2OAC H2 -8.8460000000 4.5930000000 -8.3140000000 H2OAC 6 0.0000000000 + 1540 116 H2OAC H3 -9.1150000000 6.1130000000 -7.4130000000 H2OAC 6 0.0000000000 + 1541 116 H2OAC O1 -8.4050000000 7.6160000000 -9.3450000000 H2OAC 6 0.0000000000 + 1542 116 H2OAC O2 -7.3850000000 5.7580000000 -10.2360000000 H2OAC 6 0.0000000000 + 1543 116 H2OAC H -8.8910000000 7.9470000000 -8.5500000000 H2OAC 6 0.0000000000 + 1544 116 H2OAC HO2 -7.2280000000 6.4110000000 -10.9580000000 H2OAC 6 0.0000000000 + 1545 117 H2OAC C1 9.1390000000 7.1140000000 1.8130000000 H2OAC 7 0.0000000000 + 1546 117 H2OAC C2 8.7370000000 7.7340000000 0.5000000000 H2OAC 7 0.0000000000 + 1547 117 H2OAC H1 9.6280000000 7.8500000000 -0.1220000000 H2OAC 7 0.0000000000 + 1548 117 H2OAC H2 8.3040000000 8.7180000000 0.6850000000 H2OAC 7 0.0000000000 + 1549 117 H2OAC H3 8.0060000000 7.1070000000 -0.0270000000 H2OAC 7 0.0000000000 + 1550 117 H2OAC O1 8.7770000000 5.8310000000 2.0390000000 H2OAC 7 0.0000000000 + 1551 117 H2OAC O2 9.8260000000 7.7740000000 2.6800000000 H2OAC 7 0.0000000000 + 1552 117 H2OAC H 8.2660000000 5.4140000000 1.3040000000 H2OAC 7 0.0000000000 + 1553 117 H2OAC HO2 10.0070000000 7.2080000000 3.4660000000 H2OAC 7 0.0000000000 + 1554 118 H2OAC C1 6.0870000000 2.0690000000 1.3220000000 H2OAC 8 0.0000000000 + 1555 118 H2OAC C2 5.5330000000 0.6710000000 1.2120000000 H2OAC 8 0.0000000000 + 1556 118 H2OAC H1 5.7820000000 0.1210000000 2.1220000000 H2OAC 8 0.0000000000 + 1557 118 H2OAC H2 5.9920000000 0.1690000000 0.3590000000 H2OAC 8 0.0000000000 + 1558 118 H2OAC H3 4.4430000000 0.6860000000 1.0830000000 H2OAC 8 0.0000000000 + 1559 118 H2OAC O1 5.2090000000 3.0800000000 1.5010000000 H2OAC 8 0.0000000000 + 1560 118 H2OAC O2 7.3550000000 2.2890000000 1.2730000000 H2OAC 8 0.0000000000 + 1561 118 H2OAC H 4.2630000000 2.8000000000 1.5390000000 H2OAC 8 0.0000000000 + 1562 118 H2OAC HO2 7.5320000000 3.2530000000 1.3740000000 H2OAC 8 0.0000000000 + 1563 119 H2OAC C1 4.6140000000 -0.4550000000 -5.1780000000 H2OAC 9 0.0000000000 + 1564 119 H2OAC C2 5.5160000000 -1.4870000000 -4.5510000000 H2OAC 9 0.0000000000 + 1565 119 H2OAC H1 6.1500000000 -0.9970000000 -3.8100000000 H2OAC 9 0.0000000000 + 1566 119 H2OAC H2 6.1490000000 -1.9270000000 -5.3230000000 H2OAC 9 0.0000000000 + 1567 119 H2OAC H3 4.9330000000 -2.2790000000 -4.0630000000 H2OAC 9 0.0000000000 + 1568 119 H2OAC O1 3.3010000000 -0.4910000000 -4.8570000000 H2OAC 9 0.0000000000 + 1569 119 H2OAC O2 5.0810000000 0.4450000000 -5.9710000000 H2OAC 9 0.0000000000 + 1570 119 H2OAC H 3.0520000000 -1.2120000000 -4.2290000000 H2OAC 9 0.0000000000 + 1571 119 H2OAC HO2 4.3520000000 1.0370000000 -6.2710000000 H2OAC 9 0.0000000000 + 1572 120 H2OAC C1 -0.2290000000 -0.2180000000 -9.8750000000 H2OAC 10 0.0000000000 + 1573 120 H2OAC C2 0.7750000000 0.8940000000 -10.0390000000 H2OAC 10 0.0000000000 + 1574 120 H2OAC H1 1.2000000000 0.8400000000 -11.0430000000 H2OAC 10 0.0000000000 + 1575 120 H2OAC H2 1.5750000000 0.7650000000 -9.3080000000 H2OAC 10 0.0000000000 + 1576 120 H2OAC H3 0.3050000000 1.8760000000 -9.8950000000 H2OAC 10 0.0000000000 + 1577 120 H2OAC O1 -1.5380000000 0.1180000000 -9.8370000000 H2OAC 10 0.0000000000 + 1578 120 H2OAC O2 0.1450000000 -1.4480000000 -9.7990000000 H2OAC 10 0.0000000000 + 1579 120 H2OAC H -1.7150000000 1.0860000000 -9.9180000000 H2OAC 10 0.0000000000 + 1580 120 H2OAC HO2 -0.6430000000 -2.0330000000 -9.7090000000 H2OAC 10 0.0000000000 diff --git a/protex/forcefield/h2oac/write_psf_crd.inp b/protex/forcefield/h2oac/write_psf_crd.inp new file mode 100644 index 00000000..487592b0 --- /dev/null +++ b/protex/forcefield/h2oac/write_psf_crd.inp @@ -0,0 +1,83 @@ +*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +*~ Minimization of PACKMOL structure +*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +* +ioformat extended +!======================================================================= +! Force field +!======================================================================= +!set TOPPAR /site/raid2/florian/str/scaled_lj +set TOPPAR ../toppar +stream @TOPPAR/toppar_drude_master_protein_2013f_lj025.str +stream @TOPPAR/im1h_d.str +stream @TOPPAR/oac_d_dummy2.str +stream @TOPPAR/im1_d_dummy.str +stream @TOPPAR/hoac_d_dummy.str +stream @TOPPAR/h2oac_d.str + +read sequence IM1H 15 +generate IM1H setup warn drude dmass 0.4 + +read sequence OAC 25 +generate OAC setup warn drude dmass 0.4 + +read sequence IM1 35 +generate IM1 setup warn drude dmass 0.4 + +read sequence HOAC 35 +generate HOAC setup warn drude dmass 0.4 + +read sequence H2OAC 10 +generate H2OAC setup warn drude dmass 0.4 +!======================================================================= +! Coordinates +!======================================================================= +open unit 10 read form name "./small_box_init.crd" +read unit 10 coor card +close unit 10 + +coor sdrude !gives cordinates to drudes +coor shake !gives cordinates to lonepairs + +set XTL = 22.0 +calc XTL2 = @xtl/2 +set GRID = 12 + +crystal define cubic @XTL @XTL @XTL 90.0 90.0 90.0 +crystal build cutoff @XTL2 noperations 0 +image byresidue select ALL end + +energy bycb atom vatom cdiel ewal pmew vswitch - + ctonnb 10 - + ctofnb 11 - + cutnb 14 - + cutim 14 - + kappa 0.41 - + fftx @GRID - + ffty @GRID - + fftz @GRID - + spli order 6 - + qcor 0 - + wmin 1.5 - + inbfrq -1 - + imgfrq -1 + +shake bonh param tol 1.0e-9 nofast - + select ( .not. type D* ) end - + select ( .not. type D* ) end + +open unit 10 write form name "./small_box.psf" +write unit 10 psf xplor card +close unit 10 + +!======================================================================= +! Minimization +!======================================================================= +mini sd nstep 500 +!mini abnr nstep 3000 + +open unit 10 write form name "./small_box.crd" +write unit 10 coor card +close unit 10 + + diff --git a/protex/forcefield/pdb/h2oac_min.pdb b/protex/forcefield/pdb/h2oac_min.pdb new file mode 100644 index 00000000..a1b5aab8 --- /dev/null +++ b/protex/forcefield/pdb/h2oac_min.pdb @@ -0,0 +1,13 @@ +REMARK STRUCTURE OPTIMIZATION +REMARK DATE: 5/ 5/20 9:48:22 CREATED BY USER: florian +ATOM 1 C1 H2OAC 1 1.547 1.021 0.071 1.00 0.00 H2OAC +ATOM 2 C2 H2OAC 1 0.055 1.010 0.285 1.00 0.00 H2OAC +ATOM 3 H1 H2OAC 1 -0.151 0.705 1.313 1.00 0.00 H2OAC +ATOM 4 H2 H2OAC 1 -0.400 0.289 -0.396 1.00 0.00 H2OAC +ATOM 5 H3 H2OAC 1 -0.378 2.003 0.107 1.00 0.00 H2OAC +ATOM 6 O1 H2OAC 1 2.156 2.222 -0.046 1.00 0.00 H2OAC +ATOM 7 O2 H2OAC 1 2.222 -0.075 0.027 1.00 0.00 H2OAC +ATOM 8 H H2OAC 1 1.548 2.998 0.017 1.00 0.00 H2OAC +ATOM 9 HO2 H2OAC 1 3.178 0.126 -0.105 1.00 0.00 H2OAC +TER 10 H2OAC 1 +END diff --git a/protex/forcefield/pdb/h2oac_test.pdb b/protex/forcefield/pdb/h2oac_test.pdb new file mode 100644 index 00000000..3a85d3b2 --- /dev/null +++ b/protex/forcefield/pdb/h2oac_test.pdb @@ -0,0 +1,18 @@ +COMPND UNNAMED +AUTHOR GENERATED BY OPEN BABEL 3.1.1 +HETATM 1 C UNL 1 0.000 0.000 0.000 1.00 0.00 C +HETATM 2 H UNL 1 0.000 0.000 0.000 1.00 0.00 H +HETATM 3 C UNL 2 0.000 0.000 0.000 1.00 0.00 C +HETATM 4 O UNL 2 0.000 0.000 0.000 1.00 0.00 O +HETATM 5 H UNL 2 0.000 0.000 0.000 1.00 0.00 H +HETATM 6 O UNL 2 0.000 0.000 0.000 1.00 0.00 O +HETATM 7 H HOH 0 0.000 0.000 0.000 1.00 0.00 H1+ +CONECT 1 2 +CONECT 2 1 3 +CONECT 3 2 4 4 5 +CONECT 4 3 3 +CONECT 5 3 6 +CONECT 6 5 7 +CONECT 7 6 +MASTER 0 0 0 0 0 0 0 0 7 0 7 0 +END diff --git a/protex/forcefield/pdb/hoac_dummy_min.pdb b/protex/forcefield/pdb/hoac_dummy_min.pdb new file mode 100644 index 00000000..2c6afa11 --- /dev/null +++ b/protex/forcefield/pdb/hoac_dummy_min.pdb @@ -0,0 +1,13 @@ +REMARK STRUCTURE OPTIMIZATION +REMARK DATE: 5/ 5/20 9:48:22 CREATED BY USER: florian +ATOM 1 C1 HOAC 1 1.547 1.021 0.071 1.00 0.00 HOAC +ATOM 2 C2 HOAC 1 0.055 1.010 0.285 1.00 0.00 HOAC +ATOM 3 H1 HOAC 1 -0.151 0.705 1.313 1.00 0.00 HOAC +ATOM 4 H2 HOAC 1 -0.400 0.289 -0.396 1.00 0.00 HOAC +ATOM 5 H3 HOAC 1 -0.378 2.003 0.107 1.00 0.00 HOAC +ATOM 6 O1 HOAC 1 2.156 2.222 -0.046 1.00 0.00 HOAC +ATOM 7 O2 HOAC 1 2.222 -0.075 0.027 1.00 0.00 HOAC +ATOM 8 H HOAC 1 1.548 2.998 0.017 1.00 0.00 HOAC +ATOM 9 HO2 HOAC 1 3.178 0.126 -0.105 1.00 0.00 HOAC +TER 10 HOAC 1 +END diff --git a/protex/forcefield/pdb/oac_dummy_min.pdb b/protex/forcefield/pdb/oac_dummy_min.pdb new file mode 100644 index 00000000..1d2e535b --- /dev/null +++ b/protex/forcefield/pdb/oac_dummy_min.pdb @@ -0,0 +1,13 @@ +REMARK STRUCTURE OPTIMIZATION +REMARK DATE: 5/ 5/20 9:48:22 CREATED BY USER: florian +ATOM 1 C1 OAC 1 1.547 1.021 0.071 1.00 0.00 OAC +ATOM 2 C2 OAC 1 0.055 1.010 0.285 1.00 0.00 OAC +ATOM 3 H1 OAC 1 -0.151 0.705 1.313 1.00 0.00 OAC +ATOM 4 H2 OAC 1 -0.400 0.289 -0.396 1.00 0.00 OAC +ATOM 5 H3 OAC 1 -0.378 2.003 0.107 1.00 0.00 OAC +ATOM 6 O1 OAC 1 2.156 2.222 -0.046 1.00 0.00 OAC +ATOM 7 O2 OAC 1 2.222 -0.075 0.027 1.00 0.00 OAC +ATOM 8 H OAC 1 1.548 2.998 0.017 1.00 0.00 OAC +ATOM 9 HO2 OAC 1 3.178 0.126 -0.105 1.00 0.00 OAC +TER 10 OAC 1 +END diff --git a/protex/forcefield/toppar/h2oac_d.str b/protex/forcefield/toppar/h2oac_d.str new file mode 100644 index 00000000..c6eb070f --- /dev/null +++ b/protex/forcefield/toppar/h2oac_d.str @@ -0,0 +1,112 @@ +* Toppar stream file generated by FFParam cgenfftoconverter +* For use with Drude force field +* + +ioformat extended + +read rtf card append +* Topologies generated by FFParam cgenfftoconverter +* For use with Drude force field +* +44 + +AUTO ANGL DIHE DRUD + +! Converts cgenff atomtype to drude atom types. +! Charges are picked from cgenff stream file +! Alpha and Thole values are picked from first match of atom type in a text file containing all currently available residues. +! If it cannot find the values -1.0 and -1.3 values are assigned to the atom type. + +!types like OAC, charges not checked, alpha,thole o just averaged from HOAC, c not touched from hoac +RESI H2OAC 1.000 ! protonated acetic acid +! +! H1 O1-HO2 +! \ // +! H2-C2--C1 +! / \ +! H3 O2-HO1 +GROUP +ATOM C1 CD2O2A 0.980 ALPHA -1.207 THOLE 0.708 +ATOM C2 CD33A -0.276 ALPHA -2.114 THOLE 0.750 +ATOM H1 HDA3A 0.092 +ATOM H2 HDA3A 0.092 +ATOM H3 HDA3A 0.092 +ATOM O1 OD2C2A 0.000 ALPHA -1.100 THOLE 1.332 +ATOM O2 OD2C2A 0.000 ALPHA -1.100 THOLE 1.332 +ATOM H HDP1A 0.370 +ATOM HO2 HDP1A 0.370 +ATOM LPO11 LPD -0.180 +ATOM LPO12 LPD -0.180 +ATOM LPO21 LPD -0.180 +ATOM LPO22 LPD -0.180 + + +BOND C2 C1 +BOND C1 O1 +BOND C1 O2 +BOND C2 H1 +BOND C2 H2 +BOND C2 H3 +BOND O2 H +BOND O1 HO2 +BOND O1 LPO11 +BOND O1 LPO12 +BOND O2 LPO21 +BOND O2 LPO22 + +IMPR O1 C2 O2 C1 !analogous to acetate + +!LP positions and anistropic polarization from NMA +LONEPAIR relative LPO11 O1 C1 O2 distance 0.30 angle 91.0 dihe 0.0 +LONEPAIR relative LPO12 O1 C1 O2 distance 0.30 angle 91.0 dihe 180.0 +ANISOTROPY O1 C1 LPO11 LPO12 A11 0.6968 A22 1.2194 +!LP positions and anistropic polarization from MeOH +LONEPAIR relative LPO21 O2 C1 H distance 0.35 angle 110.9 dihe 91.0 +LONEPAIR relative LPO22 O2 C1 H distance 0.35 angle 110.9 dihe 269.0 +ANISOTROPY O2 C1 LPO21 LPO22 A11 0.8108 A22 1.2162 + +!IC O1 C1 C2 H1 1.2000 126.00 0.00 109.50 1.1110 +!IC H O2 C1 O1 0.9700 110.00 0.00 123.00 1.2000 +!IC H O2 C1 C2 0.9700 110.00 180.00 111.00 1.5100 +!IC O2 C1 C2 H1 1.3300 111.00 180.00 109.50 1.1110 +!IC O2 C1 C2 H2 1.3300 111.00 60.00 109.50 1.1110 +!IC O2 C1 C2 H3 1.3300 111.00 -60.00 109.50 1.1110 + +END + + +read param card append +* Parameters generated by FFParam cgenfftoconverter +* For use with Drude force field +* + +! Parameters are picked from same text file containing all currently available parameters. +! Similar approach like cgenff is applied, but it is not checked for its robustness. + +BONDS +!CD2O3A CD33A 110.000 1.535 ! from CD2O2A CD33A PENALTY 1.000 +!CD2O3A OD2C1A 623.000 1.239 ! from CD2O4A OD2C1B PENALTY 2.000 +!CD2O3A OD31A 150.000 1.330 ! from CD2O3A OD30C PENALTY 5.000 +OD2C2A HDP1A 480.40 0.969 ! ACEH, PEML from OD31F HDP1A + +ANGLES +!CD33A CD2O3A OD2C1A 20.000 125.000 ! C2-C1-O1 war 23.80 123.00 from CD33A CD2O2A OD2C2A PENALTY 5.000 +!CD33A CD2O3A OD31A 23.600 114.000 ! C2-C1-O2 war 23.80 123.00 from CD33A CD2O2A OD2C2A PENALTY 11.000 +!OD2C1A CD2O3A OD31A 100.000 126.000 ! O1-C1-O2 war 90.00 123.00 from OD2C3A CD2O3A OD30C PENALTY 11.000 +!CD2O3A CD33A HDA3A 27.700 107.500 ! C1-C2-H1/2/3 from CD2O2A CD33A HDA3A PENALTY 1.000 +!CD2O3A OD31A HDP1A 86.000 110.000 ! C1-O2-H war 65.00 108.00 from CD2R6A OD31A HDP1A PENALTY 7.000 +CD2O2A OD2C2A HDP1A 58.90 110.20 15.10 2.3770 ! ACEH, PEML + +DIHEDRALS +!CD33A CD2O3A OD31A HDP1A 0.990 2 180.000 ! from CD2R6A CD2R6A OD31A HDP1A PENALTY 29.000 +!OD2C1A CD2O3A CD33A HDA3A 0.420 3 180.000 ! from OD2C2A CD2O2A CD33A HDA3A PENALTY 6.000 +!OD2C1A CD2O3A OD31A HDP1A 1.110 2 180.000 ! from OD2C3A CD2O3A OD30D HDP1A PENALTY 30.000 +!OD31A CD2O3A CD33A HDA3A 0.420 3 180.000 ! from OD2C2A CD2O2A CD33A HDA3A PENALTY 12.000 +HDP1A OD2C2A CD2O2A OD2C2A 1.110 2 180.00 ! from HDP1A OD31F CD2O3A OD2C3A ACEH, PEML +HDP1A OD2C2A CD2O2A CD33A 3.760 2 180.00 ! from HDP1A OD31F CD2O3A CD33C 3.760 2 180.00 ! ACEH, PEML + +IMPROPERS + + +END +RETURN diff --git a/protex/forcefield/toppar/hoac_d_dummy.str b/protex/forcefield/toppar/hoac_d_dummy.str new file mode 100644 index 00000000..2b51e9d7 --- /dev/null +++ b/protex/forcefield/toppar/hoac_d_dummy.str @@ -0,0 +1,112 @@ +* Toppar stream file generated by FFParam cgenfftoconverter +* For use with Drude force field +* + +ioformat extended + +read rtf card append +* Topologies generated by FFParam cgenfftoconverter +* For use with Drude force field +* +44 + +AUTO ANGL DIHE DRUD + +! Converts cgenff atomtype to drude atom types. +! Charges are picked from cgenff stream file +! Alpha and Thole values are picked from first match of atom type in a text file containing all currently available residues. +! If it cannot find the values -1.0 and -1.3 values are assigned to the atom type. + +!copied from drude model, dort ACEH (acetic acid) vorhanden +RESI HOAC 0.000 ! acetic acid +! +! H1 O1-HO2 +! \ // +! H2-C2--C1 +! / \ +! H3 O2-HO1 +GROUP +ATOM C1 CD2O3A 0.858 ALPHA -1.207 THOLE 0.708 +ATOM C2 CD33C -0.300 ALPHA -2.114 THOLE 0.750 +ATOM H1 HDA3A 0.092 +ATOM H2 HDA3A 0.092 +ATOM H3 HDA3A 0.092 +ATOM O1 OD2C3A 0.000 ALPHA -0.922 THOLE 1.539 +ATOM O2 OD31F 0.000 ALPHA -1.280 THOLE 1.124 +ATOM H HDP1A 0.374 +ATOM HO2 DUMH 0.000 !dummy H for pt +ATOM LPO11 LPD -0.319 +ATOM LPO12 LPD -0.319 +ATOM LPO21 LPD -0.285 +ATOM LPO22 LPD -0.285 + + +BOND C2 C1 +BOND C1 O1 +BOND C1 O2 +BOND C2 H1 +BOND C2 H2 +BOND C2 H3 +BOND O2 H +BOND O1 HO2 +BOND O1 LPO11 +BOND O1 LPO12 +BOND O2 LPO21 +BOND O2 LPO22 + +IMPR O1 C2 O2 C1 !analogous to acetate + +!LP positions and anistropic polarization from NMA +LONEPAIR relative LPO11 O1 C1 O2 distance 0.30 angle 91.0 dihe 0.0 +LONEPAIR relative LPO12 O1 C1 O2 distance 0.30 angle 91.0 dihe 180.0 +ANISOTROPY O1 C1 LPO11 LPO12 A11 0.6968 A22 1.2194 +!LP positions and anistropic polarization from MeOH +LONEPAIR relative LPO21 O2 C1 H distance 0.35 angle 110.9 dihe 91.0 +LONEPAIR relative LPO22 O2 C1 H distance 0.35 angle 110.9 dihe 269.0 +ANISOTROPY O2 C1 LPO21 LPO22 A11 0.8108 A22 1.2162 + +!IC O1 C1 C2 H1 1.2000 126.00 0.00 109.50 1.1110 +!IC H O2 C1 O1 0.9700 110.00 0.00 123.00 1.2000 +!IC H O2 C1 C2 0.9700 110.00 180.00 111.00 1.5100 +!IC O2 C1 C2 H1 1.3300 111.00 180.00 109.50 1.1110 +!IC O2 C1 C2 H2 1.3300 111.00 60.00 109.50 1.1110 +!IC O2 C1 C2 H3 1.3300 111.00 -60.00 109.50 1.1110 + +END + + +read param card append +* Parameters generated by FFParam cgenfftoconverter +* For use with Drude force field +* + +! Parameters are picked from same text file containing all currently available parameters. +! Similar approach like cgenff is applied, but it is not checked for its robustness. + +BONDS +!CD2O3A CD33A 110.000 1.535 ! from CD2O2A CD33A PENALTY 1.000 +!CD2O3A OD2C1A 623.000 1.239 ! from CD2O4A OD2C1B PENALTY 2.000 +!CD2O3A OD31A 150.000 1.330 ! from CD2O3A OD30C PENALTY 5.000 +OD2C3A DUMH 480.40 0.969 ! ACEH, PEML + +ANGLES +!CD33A CD2O3A OD2C1A 20.000 125.000 ! C2-C1-O1 war 23.80 123.00 from CD33A CD2O2A OD2C2A PENALTY 5.000 +!CD33A CD2O3A OD31A 23.600 114.000 ! C2-C1-O2 war 23.80 123.00 from CD33A CD2O2A OD2C2A PENALTY 11.000 +!OD2C1A CD2O3A OD31A 100.000 126.000 ! O1-C1-O2 war 90.00 123.00 from OD2C3A CD2O3A OD30C PENALTY 11.000 +!CD2O3A CD33A HDA3A 27.700 107.500 ! C1-C2-H1/2/3 from CD2O2A CD33A HDA3A PENALTY 1.000 +!CD2O3A OD31A HDP1A 86.000 110.000 ! C1-O2-H war 65.00 108.00 from CD2R6A OD31A HDP1A PENALTY 7.000 +CD2O3A OD2C3A DUMH 58.90 110.20 15.10 2.377 !CD2O3A OD31F HDP1A 58.90 110.20 15.10 2.3770 ! ACEH, PEML + +DIHEDRALS +!CD33A CD2O3A OD31A HDP1A 0.990 2 180.000 ! from CD2R6A CD2R6A OD31A HDP1A PENALTY 29.000 +!OD2C1A CD2O3A CD33A HDA3A 0.420 3 180.000 ! from OD2C2A CD2O2A CD33A HDA3A PENALTY 6.000 +!OD2C1A CD2O3A OD31A HDP1A 1.110 2 180.000 ! from OD2C3A CD2O3A OD30D HDP1A PENALTY 30.000 +!OD31A CD2O3A CD33A HDA3A 0.420 3 180.000 ! from OD2C2A CD2O2A CD33A HDA3A PENALTY 12.000 +DUMH OD2C3A CD2O3A CD33C 3.760 2 180.00 ! ACEH, PEML +DUMH OD2C3A CD2O3A OD31F 1.110 2 180.00 ! HDP1A OD31F CD2O3A OD2C3A 1.110 2 180.00 ! ACEH, PEML + +IMPROPERS + + +END +RETURN diff --git a/protex/forcefield/toppar/oac_d_dummy2.str b/protex/forcefield/toppar/oac_d_dummy2.str new file mode 100644 index 00000000..08f5cb66 --- /dev/null +++ b/protex/forcefield/toppar/oac_d_dummy2.str @@ -0,0 +1,96 @@ +* Toppar stream file copied from +* /site/raid9/florian/im1h_oac_500/drude_toppar/toppar_drude_model_2013f.str +* + +ioformat extended + +read rtf card append +* Topologies copied +* For use with Drude force field +* +44 + +AUTO ANGL DIHE DRUD + +RESI OAC -1.000 ! acetate, Harder, Sep 09 +! Topologies copied from /site/raid9/florian/im1h_oac_500/drude_toppar/toppar_drude_model_2013f.str +! +! H1 O1-HO2 +! \ // +! H2--C2--C1 (-1) +! / \ +! H3 O2-H +GROUP +ATOM C1 CD2O2A 0.708 ALPHA -1.016 THOLE 0.899 +ATOM C2 CD33A -0.194 ALPHA -1.681 THOLE 1.414 +ATOM H1 HDA3A 0.004 +ATOM H2 HDA3A 0.004 +ATOM H3 HDA3A 0.004 +ATOM O1 OD2C2A 0.003 ALPHA -0.699 THOLE 2.399 +ATOM O2 OD2C2A 0.003 ALPHA -0.699 THOLE 2.399 +ATOM H DUMH 0.000 ! dummy H for proton transfer +ATOM HO2 DUMH 0.000 ! dummy H for proton transfer +ATOM LPO11 LPD -0.383 +ATOM LPO12 LPD -0.383 +ATOM LPO21 LPD -0.383 +ATOM LPO22 LPD -0.383 + +BOND C2 C1 +BOND C1 O1 +BOND C1 O2 +BOND C2 H1 +BOND C2 H2 +BOND C2 H3 +BOND O2 H +BOND O1 HO2 +BOND O1 LPO11 +BOND O1 LPO12 +BOND O2 LPO21 +BOND O2 LPO22 + +IMPR O1 C2 O2 C1 + +LONEPAIR relative LPO11 O1 C1 C2 distance 0.35 angle 110.0 dihe 0.0 +LONEPAIR relative LPO12 O1 C1 C2 distance 0.35 angle 110.0 dihe 180.0 +ANISOTROPY O1 C1 LPO11 LPO12 A11 0.7229 A22 1.265 +LONEPAIR relative LPO21 O2 C1 C2 distance 0.35 angle 110.0 dihe 0.0 +LONEPAIR relative LPO22 O2 C1 C2 distance 0.35 angle 110.0 dihe 180.0 +ANISOTROPY O2 C1 LPO21 LPO22 A11 0.7229 A22 1.265 + +!IC O1 C1 C2 H1 1.2543 118.04 180.00 111.57 1.1108 +!IC O1 O2 *C1 C2 1.2543 122.88 180.00 119.08 1.5229 +!IC H1 C1 *C2 H2 1.1108 111.57 120.15 110.12 1.1112 +!IC H1 C1 *C2 H3 1.1108 111.57 -120.15 110.12 1.1112 +!IC H1 C2 C1 O2 1.1108 111.57 0.00 119.08 1.2536 +!PATCH FIRST NONE LAST NONE +END + +read param card append +* Parameters generated by FFParam cgenfftoconverter +* For use with Drude force field +* + +BONDS +!OD2C2A HDP1A 480.40 0.969 !from OD31F HDP1A 480.40 0.969 ! ACEH, PEML +OD2C2A DUMH 480.40 0.969 !from OD31F HDP1A 480.40 0.969 ! ACEH, PEML + +ANGLES +!CD2O2A OD2C2A HDP1A 58.90 110.20 15.10 2.3770 !from CD2O3A OD31F HDP1A 58.90 110.20 15.10 2.3770 ! ACEH, PEML +CD2O2A OD2C2A DUMH 58.90 110.20 15.10 2.3770 !from CD2O3A OD31F HDP1A 58.90 110.20 15.10 2.3770 ! ACEH, PEML + +DIHEDRALS +!HDP1A OD2C2A CD2O2A OD2C2A 1.110 2 180.00 ! from HDP1A OD31F CD2O3A OD2C3A 1.110 2 180.00 ! ACEH, PEML +!HDP1A OD2C2A CD2O2A CD33A 3.760 2 180.00 ! from HDP1A OD31F CD2O3A CD33C 3.760 2 180.00 ! ACEH, PEML +DUMH OD2C2A CD2O2A OD2C2A 1.110 2 180.00 ! from HDP1A OD31F CD2O3A OD2C3A 1.110 2 180.00 ! ACEH, PEML +DUMH OD2C2A CD2O2A CD33A 3.760 2 180.00 ! from HDP1A OD31F CD2O3A CD33C 3.760 2 180.00 ! ACEH, PEML + +IMPROPERS + +!NONBONDED nbxmod 5 atom vatom cdiel vdistance switch vswitch - +!cutnb 16.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 +!CD2O2A 0.0 -0.1751 1.8000 ! anionic C=O carbon, ACET DMP +!CD33A 0.0 -0.0234 2.0400 0.0 -0.01 1.9 ! ETHA, ethane, 4/98, yin, adm jr. +!OD2C2A 0.0 -0.1682 1.9100 ! ACET, EH + +END +RETURN diff --git a/protex/new2 b/protex/new2 new file mode 100644 index 00000000..2b131d6b --- /dev/null +++ b/protex/new2 @@ -0,0 +1,225 @@ +def generate_im1h_oac_system_clap( + psf_file: str = None, + crd_file: str = None, + restart_file: str = None, + constraints: str = None, + boxl: float = 48.0, + para_files: list[str] = None, + coll_freq=10, + drude_coll_freq=100, + dummy_atom_type="DUMH", +): + """Set up a solvated and paraterized system for IM1H/OAC.""" + + def load_charmm_files( + psf_file=psf_file, + crd_file=crd_file, + boxl=boxl, + para_files=para_files, + ): + # ======================================================================= + # Force field + # ======================================================================= + # Loading CHARMM files + print("Loading CHARMM files...") + base = f"{protex.__path__[0]}/forcefield/dummy" # NOTE: this points now to the installed files! + if para_files is not None: + print("Using user supplied parameter files. Whole path must be given") + params = CharmmParameterSet(*para_files) + else: + PARA_FILES = [ + "toppar_drude_master_protein_2013f_lj025.str", + "hoac_d.str", + "im1h_d.str", + "im1_d_dummy.str", + "oac_d_dummy.str", + ] + params = CharmmParameterSet( + *[f"{base}/toppar/{para_files}" for para_files in PARA_FILES] + ) + if psf_file is None: + psf_file = f"{base}/im1h_oac_150_im1_hoac_350.psf" + psf = CharmmPsfFile(psf_file) + xtl = boxl * angstroms + psf.setBox(xtl, xtl, xtl) + # cooridnates can be provieded by CharmmCrdFile, CharmmRstFile or PDBFile classes + if crd_file is None: + crd_file = f"{base}/im1h_oac_150_im1_hoac_350.crd" + crd = CharmmCrdFile(crd_file) + return psf, crd, params + + def setup_system(constraints=constraints, dummy_atom_type=dummy_atom_type): + psf, crd, params = load_charmm_files() + # print(params.atom_types_str["DUM"].epsilon) + # print(params.atom_types_str["DUM"].rmin) + # print(params.atom_types_str["DUM"].epsilon_14) + # print(params.atom_types_str["DUM"].rmin_14) + # print(params.atom_types_str["DUM"].nbfix) + # print(params.atom_types_str["DUM"].nbthole) + # Charmm DUM atomtype has epsilon = 0, but problem with openmm during creatin of system/simulation + # openmm.OpenMMException: updateParametersInContext: The set of non-excluded exceptions has changed + # Therefore set it here non zero and zero afterwards + print( + f"Changing atom type {dummy_atom_type} temporarily to not zero for dummy things" + ) + params.atom_types_str[dummy_atom_type].set_lj_params( + -0.00001, + params.atom_types_str[dummy_atom_type].rmin, + -0.00001, + params.atom_types_str[dummy_atom_type].rmin_14, + ) + if constraints is None: + system = psf.createSystem( + params, + nonbondedMethod=PME, + nonbondedCutoff=11.0 * angstroms, + switchDistance=10 * angstroms, + constraints=None, + ) + elif constraints == "HBonds": + system = psf.createSystem( + params, + nonbondedMethod=PME, + nonbondedCutoff=11.0 * angstroms, + switchDistance=10 * angstroms, + constraints=HBonds, + ) + else: + print( + "Only contraints=None or constraints=HBonds (given as string in function call) implemented" + ) + + for force in system.getForces(): + if type(force).__name__ == "CMMotionRemover": + # From OpenMM psf file it has automatically ForceGroup 0, which is already used for harmonic bond force + force.setForceGroup(len(system.getForces()) - 1) + # print(force.getForceGroup()) + + return system + + def setup_simulation( + restart_file=restart_file, coll_freq=coll_freq, drude_coll_freq=drude_coll_freq + ): + psf, crd, params = load_charmm_files() + system = setup_system() + + # coll_freq = 10 + # drude_coll_freq = 80 + + try: + # plugin + # https://github.com/z-gong/openmm-velocityVerlet + from velocityverletplugin import VVIntegrator + + # temperature grouped nose hoover thermostat + integrator = VVIntegrator( + 300 * kelvin, + coll_freq / picoseconds, + 1 * kelvin, + drude_coll_freq / picoseconds, + 0.0005 * picoseconds, + ) + # test if platform and integrator are compatible -> VVIntegrator only works on cuda + # If we do not create a context it is not tested if there is cuda availabe for the plugin + context = Context(system, integrator) + del context + # afterwards the integrator is already bound to the context and we need a new one... + # is there something like integrator.reset()? + integrator = VVIntegrator( + 300 * kelvin, + coll_freq / picoseconds, + 1 * kelvin, + drude_coll_freq / picoseconds, + 0.0005 * picoseconds, + ) + print("Using VVIntegrator Plugin") + + except (ModuleNotFoundError, OpenMMException) as e: + integrator = DrudeNoseHooverIntegrator( + 300 * kelvin, + coll_freq / picoseconds, + 1 * kelvin, + drude_coll_freq / picoseconds, + 0.0005 * picoseconds, + ) + print("Using built in DrudeNoseHooverIntegrator") + print("Some tests might fail") + print("Plugin not usable, because:") + print(e) + + # print( + # f"{coll_freq=}, {drude_coll_freq=}" + # ) # tested with 20, 40, 80, 100, 120, 140, 160: 20,40 bad; 80 - 120 good; 140, 160 crashed + integrator.setMaxDrudeDistance(0.25 * angstroms) + try: + platform = Platform.getPlatformByName("CUDA") + prop = dict(CudaPrecision="single") # default is single + # prop = dict(CudaPrecision="double") + # Moved creating the simulation object inside the try...except block, because i.e. + # Error loading CUDA module: CUDA_ERROR_INVALID_PTX (218) + # message was only thrown during simulation creation not by specifying the platform + simulation = Simulation( + psf.topology, + system, + integrator, + platform=platform, + platformProperties=prop, + ) + except OpenMMException: + platform = Platform.getPlatformByName("CPU") + prop = dict() + simulation = Simulation( + psf.topology, + system, + integrator, + platform=platform, + platformProperties=prop, + ) + + simulation.context.setPositions(crd.positions) + # Try with positions from equilibrated system: + if restart_file is None: + base = f"{protex.__path__[0]}/forcefield" + restart_file = f"{base}/traj/im1h_oac_150_im1_hoac_350_npt_7.rst" + if os.path.exists(restart_file): + try: + with open(restart_file) as f: + print(f"Opening restart file {f}") + simulation.context.setState(XmlSerializer.deserialize(f.read())) + simulation.context.computeVirtualSites() + except OpenMMException: + print("Could not use restart file. Using initial coordinate file.") + simulation.context.computeVirtualSites() + simulation.context.setVelocitiesToTemperature(300 * kelvin) + else: + print("No restart file found. Using initial coordinate file.") + simulation.context.computeVirtualSites() + simulation.context.setVelocitiesToTemperature(300 * kelvin) + + # set nonbonded parameters including dummy zero again. + # had to be zero durin creating becuase of: + # openmm.OpenMMException: updateParametersInContext: The set of non-excluded exceptions has changed + nonbonded_force = [ + f for f in simulation.system.getForces() if isinstance(f, mm.NonbondedForce) + ][0] + dummy_atoms = [] + for atom in simulation.topology.atoms(): + if atom.residue.name == "IM1" and atom.name == "HN1": + dummy_atoms.append(atom.index) + nonbonded_force.setParticleParameters(atom.index, 0.0, 0.0, 0.0) + if atom.residue.name == "OAC" and atom.name == "H3": + dummy_atoms.append(atom.index) + nonbonded_force.setParticleParameters(atom.index, 0.0, 0.0, 0.0) + for exc_id in range(nonbonded_force.getNumExceptions()): + f = nonbonded_force.getExceptionParameters(exc_id) + idx1 = f[0] + idx2 = f[1] + chargeProd, sigma, epsilon = f[2:] + if idx1 in dummy_atoms or idx2 in dummy_atoms: + nonbonded_force.setExceptionParameters( + exc_id, idx1, idx2, 0.0, sigma, 0.0 + ) + + return simulation + + return setup_simulation() diff --git a/protex/system.py b/protex/system.py index 6ff8c987..e74833e3 100644 --- a/protex/system.py +++ b/protex/system.py @@ -79,17 +79,48 @@ def __init__( states: list[dict[str, dict[str, str]]], allowed_updates: dict[frozenset[str], dict[str, float]], ) -> None: + # store names in variables, in case syntax for states dict changes + self._atom_name: str = "atom_name" + self._equivalent_atom: str = "equivalent_atom" + self.__states = states self.pairs: list[list[str]] = [list(i.keys()) for i in states] - self.states: dict[str, dict[str, str]] = dict(ChainMap(*states)) - self.names: list[str] = list(itertools.chain(*self.pairs)) + self.states: dict[str, dict[str, str]] = dict( + ChainMap(*states) + ) # first check that names are unique? + self._set_mode() + self.names: list[str] = list( + itertools.chain(*self.pairs) + ) # also what about duplicates self.allowed_updates: dict[frozenset[str], dict[str, float]] = allowed_updates self.overall_max_distance: float = max( [value["r_max"] for value in self.allowed_updates.values()] ) - # store names in variables, in case syntax for states dict changes - self._atom_name: str = "atom_name" - self._equivalent_atom: str = "equivalent_atom" + + def _set_mode(self): + allowed_modes = ["acceptor", "donor", "both"] + for name, value in self.states.items(): + # only set mode if it is not supplied by the user + if "mode" in value and value["mode"] != "": + if value["mode"] not in allowed_modes: + raise RuntimeError( + f"Mode for {name} is set to {value['mode']}. It must be one of {allowed_modes}." + ) + logger.info(f"{name} is set as {value['mode']}") + # continue + else: + if "H" in value[self._atom_name]: + # assume that the atom name has a H it is hydrogen and therefor a donor + self.states[name]["mode"] = "donor" + logger.info( + f"Assuming {name} is a donor. If this is wrong set the mode directly by using 'mode': 'acceptor/donor/both'" + ) + else: + # assume accepotor otherwise + self.states[name]["mode"] = "acceptor" + logger.info( + f"Assuming {name} is an acceptor. If this is wrong set the mode directly by using 'mode': 'acceptor/donor/both'" + ) def dump(self, fname: str) -> None: with open(fname, "wb") as outp: @@ -185,8 +216,9 @@ def set_allowed_updates( # if name in state: # return self.states[name]["canonical_name"] + # this one is the problematic one def get_residue_name_for_coupled_state(self, name: str): - """get_residue_name_of_paired_ion returns the paired residue name given a reisue name. + """get_residue_name_of_paired_ion returns the paired residue name given a residue name. Parameters ---------- @@ -214,32 +246,19 @@ def get_residue_name_for_coupled_state(self, name: str): else: raise RuntimeError("something went wrong") - # Not used - def get_charge_template_for(self, name: str): - """get_charge_template_for returns the charge template for a residue. - - Parameters - ---------- - name : str - Name of the residue - - Returns - ------- - list - charge state of residue - - Raises - ------ - RuntimeError - [description] - """ - assert name in self.names - - return self.states[name]["charge"] + def get_other_resnames(self, resname: str) -> list(str): + assert resname in self.names + for pair in self.pairs: + if resname in pair: + pair_copy = pair[:] + pair_copy.remove(resname) + return pair_copy + else: + raise RuntimeError("resname not found") class ProtexSystem: - """This class defines the full system, performs the MD steps and offers an + """Defines the full system, performs the MD steps and offers an interface for protonation state updates. Parameters @@ -728,7 +747,7 @@ def write_psf( new_psf_outfname: str, psf_for_parameters: str = None, ) -> None: - """write a new psf file, which reflects the occured transfer events and changed residues + """Write a new psf file, which reflects the occured transfer events and changed residues to load the written psf create a new ionic_liquid instance and load the new psf via OpenMM. Parameters diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index 858f5eee..fd4579bf 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -20,10 +20,13 @@ from ..testsystems import ( IM1H_IM1, OAC_HOAC, + HOAC_H2OAC, + OAC_HOAC_H2OAC, generate_im1h_oac_dummy_system, generate_im1h_oac_system, generate_single_im1h_oac_system, generate_small_box, + generate_h2oac_system, ) from ..update import KeepHUpdate, NaiveMCUpdate, StateUpdate, Update @@ -217,7 +220,7 @@ def test_get_and_interpolate_forces(): def test_setting_forces(): - #simulation = generate_im1h_oac_system() + # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) allowed_updates = {} # allowed updates according to simple protonation scheme @@ -631,7 +634,7 @@ def test_setting_forces(): def test_single_update(caplog): # caplog.set_level(logging.DEBUG) - #simulation = generate_im1h_oac_system() + # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) # get ionic liquid templates allowed_updates = {} @@ -705,7 +708,7 @@ def test_single_update(caplog): def test_check_updated_charges(caplog, tmp_path): caplog.set_level(logging.DEBUG) - #simulation = generate_im1h_oac_system() + # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) # get ionic liquid templates allowed_updates = {} @@ -870,7 +873,7 @@ def test_transfer_with_distance_matrix(tmp_path): def test_updates(caplog): caplog.set_level(logging.DEBUG) - #simulation = generate_im1h_oac_system() + # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=True) allowed_updates = {} # allowed updates according to simple protonation scheme @@ -902,7 +905,7 @@ def test_updates(caplog): def test_adapt_probabilities(caplog): - #simulation = generate_im1h_oac_system() + # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) allowed_updates = {} # allowed updates according to simple protonation scheme @@ -952,7 +955,7 @@ def test_adapt_probabilities(caplog): def test_dry_updates(caplog): caplog.set_level(logging.DEBUG) - #simulation = generate_im1h_oac_system() + # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) # get ionic liquid templates allowed_updates = {} @@ -993,7 +996,7 @@ def test_dry_updates(caplog): ) def test_parameters_after_update(tmp_path): simulation = generate_im1h_oac_system() - #simulation = generate_small_box() + # simulation = generate_small_box() # get ionic liquid templates allowed_updates = {} allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} @@ -1241,7 +1244,7 @@ def test_parameters_after_update(tmp_path): # reason="Will fail sporadicaly.", # ) def test_pbc(): - #simulation = generate_im1h_oac_system() + # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) # get ionic liquid templates allowed_updates = {} @@ -1452,7 +1455,7 @@ def test_force_selection(): def test_update_all_forces(caplog): caplog.set_level(logging.DEBUG) - #simulation = generate_im1h_oac_system() + # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) allowed_updates = {} # allowed updates according to simple protonation scheme @@ -2239,7 +2242,7 @@ def get_angle_contrib_from_(ionic_liquid, name=None): def test_wrong_atom_name(caplog): caplog.set_level(logging.DEBUG) - #simulation = generate_im1h_oac_system() + # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) allowed_updates = {} # allowed updates according to simple protonation scheme @@ -2270,7 +2273,7 @@ def test_wrong_atom_name(caplog): def test_save_load_updates(caplog, tmp_path): caplog.set_level(logging.DEBUG) - #simulation = generate_im1h_oac_system() + # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) # get ionic liquid templates allowed_updates = {} @@ -2301,3 +2304,35 @@ def test_save_load_updates(caplog, tmp_path): state_update = StateUpdate.load(f"{tmp_path}/stateupdate.pkl", update) assert update.all_forces is False assert state_update.update_trial == 100 + + +def test_h2oac(): + simulation = generate_h2oac_system(use_plugin=False) + # get ionic liquid templates + allowed_updates = {} + # allowed updates according to simple protonation scheme + allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.16, "prob": 1} + # advanced + allowed_updates[frozenset(["HOAC", "HOAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["OAC", "H2OAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["HOAC", "H2OAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["IM1", "H2OAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["IM1H", "HOAC"])] = {"r_max": 0.16, "prob": 1} + + print(allowed_updates.keys()) + templates = ProtexTemplates( + # [OAC_HOAC_chelpg, IM1H_IM1_chelpg], (set(["IM1H", "OAC"]), set(["IM1", "HOAC"])) + [IM1H_IM1, OAC_HOAC_H2OAC], + (allowed_updates), + ) + print(templates.get_atom_name_for("HOAC")) + print(templates.get_other_resnames("HOAC")) + # wrap system in IonicLiquidSystem + # ionic_liquid = ProtexSystem(simulation, templates) + # update = NaiveMCUpdate(ionic_liquid) + # initialize state update class + # state_update = StateUpdate(update) + # print(state_update) diff --git a/protex/testsystems.py b/protex/testsystems.py index 87dce3bb..c4baea54 100644 --- a/protex/testsystems.py +++ b/protex/testsystems.py @@ -56,7 +56,12 @@ def load_charmm_files( return psf, crd, params -def setup_system(psf: CharmmPsfFile, params: CharmmParameterSet, constraints=None, dummy_atom_type: str = "DUMH"): +def setup_system( + psf: CharmmPsfFile, + params: CharmmParameterSet, + constraints=None, + dummy_atom_type: str = "DUMH", +): if dummy_atom_type is not None: # print(params.atom_types_str["DUM"].epsilon) # print(params.atom_types_str["DUM"].rmin) @@ -114,7 +119,7 @@ def setup_simulation( coll_freq: int = 10, drude_coll_freq: int = 100, dummies: list[tuple[str, str]] = [("IM1", "H7"), ("OAC", "H")], - use_plugin: bool = True + use_plugin: bool = True, ): if use_plugin: # plugin @@ -200,22 +205,25 @@ def setup_simulation( idx2 = f[1] chargeProd, sigma, epsilon = f[2:] if idx1 in dummy_atoms or idx2 in dummy_atoms: - nonbonded_force.setExceptionParameters(exc_id, idx1, idx2, 0.0, sigma, 0.0) + nonbonded_force.setExceptionParameters( + exc_id, idx1, idx2, 0.0, sigma, 0.0 + ) return simulation -def generate_complete_system( #currently not in use + +def generate_complete_system( # currently not in use psf_file: str, crd_file: str, - restart_file: str, # | None, - constraints: str, # | None, + restart_file: str, # | None, + constraints: str, # | None, boxl: float, para_files: list[str], coll_freq: int, drude_coll_freq: int, dummy_atom_type: str, - dummies: list[tuple[str,str]], - use_plugin: bool + dummies: list[tuple[str, str]], + use_plugin: bool, ): psf, crd, params = load_charmm_files( psf_file=psf_file, @@ -235,11 +243,12 @@ def generate_complete_system( #currently not in use coll_freq=coll_freq, drude_coll_freq=drude_coll_freq, dummies=dummies, - use_plugin=use_plugin + use_plugin=use_plugin, ) return simulation + # def generate_im1h_oac_system( # using generate_complete_system # psf_file: str = None, # crd_file: str = None, @@ -297,11 +306,11 @@ def generate_im1h_oac_system( constraints: str = None, boxl: float = 48.0, para_files: list[str] = None, - coll_freq: int=10, - drude_coll_freq: int=100, - dummy_atom_type: str="DUMH", - dummies: list[tuple[str,str]] = [("IM1", "H7"), ("OAC", "H")], - use_plugin: bool =True + coll_freq: int = 10, + drude_coll_freq: int = 100, + dummy_atom_type: str = "DUMH", + dummies: list[tuple[str, str]] = [("IM1", "H7"), ("OAC", "H")], + use_plugin: bool = True, ): """Set up a solvated and parametrized system for IM1H/OAC.""" base = f"{protex.__path__[0]}/forcefield/" @@ -340,11 +349,12 @@ def generate_im1h_oac_system( coll_freq=coll_freq, drude_coll_freq=drude_coll_freq, dummies=dummies, - use_plugin=use_plugin + use_plugin=use_plugin, ) return simulation + # used for faster tests, not for production! def generate_small_box( psf_file: str = None, @@ -353,11 +363,11 @@ def generate_small_box( constraints: str = None, boxl: float = 22.0, para_files: list[str] = None, - coll_freq: int=10, - drude_coll_freq: int=100, - dummy_atom_type: str="DUMH", - dummies: list[tuple[str,str]]=[("IM1", "H7"), ("OAC", "H")], - use_plugin: bool=True, + coll_freq: int = 10, + drude_coll_freq: int = 100, + dummy_atom_type: str = "DUMH", + dummies: list[tuple[str, str]] = [("IM1", "H7"), ("OAC", "H")], + use_plugin: bool = True, ): """Set up a solvated and parametrized system for IM1H/OAC.""" print( @@ -396,24 +406,87 @@ def generate_small_box( coll_freq=coll_freq, drude_coll_freq=drude_coll_freq, dummies=dummies, - use_plugin=use_plugin + use_plugin=use_plugin, + ) + + return simulation + + +def generate_h2oac_system( + psf_file: str = None, + crd_file: str = None, + restart_file: str = None, + constraints: str = None, + boxl: float = 22.0, + para_files: list[str] = None, + coll_freq: int = 10, + drude_coll_freq: int = 100, + dummy_atom_type: str = "DUMH", + dummies: list[tuple[str, str]] = [ + ("IM1", "H7"), + ("OAC", "H"), + ("OAC", "HO2"), + ("HOAC", "HO2"), + ], + use_plugin: bool = True, +): + """Set up a solvated and parametrized system for IM1H/OAC.""" + print( + "This function should not be used for production. It uses a small system intended for testing" + ) + base = f"{protex.__path__[0]}/forcefield" + if psf_file is None: + psf_file = f"{base}/h2oac/small_box.psf" + if crd_file is None: + crd_file = f"{base}/h2oac/small_box.crd" + if para_files is None: + PARA_FILES = [ + "toppar_drude_master_protein_2013f_lj025.str", + "hoac_d_dummy.str", + "im1h_d.str", + "im1_d_dummy.str", + "oac_d_dummy2.str", + "h2oac_d.str", + ] + para_files = [f"{base}/toppar/{para_files}" for para_files in PARA_FILES] + + psf, crd, params = load_charmm_files( + psf_file=psf_file, + crd_file=crd_file, + para_files=para_files, + boxl=boxl, + ) + system = setup_system( + psf, params, constraints=constraints, dummy_atom_type=dummy_atom_type + ) + + simulation = setup_simulation( + psf, + crd, + system, + restart_file=restart_file, + coll_freq=coll_freq, + drude_coll_freq=drude_coll_freq, + dummies=dummies, + use_plugin=use_plugin, ) return simulation -def generate_single_im1h_oac_system( #does not have dummies + +def generate_single_im1h_oac_system( # does not have dummies psf_file: str = None, crd_file: str = None, restart_file: str = None, constraints: str = None, boxl: float = 22.0, para_files: list[str] = None, - coll_freq: int=10, - drude_coll_freq: int=100, - dummy_atom_type: str=None, #"DUMH", - dummies: list[tuple[str,str]] = None, #[("IM1", "H7"), ("OAC", "H")] - use_plugin: bool=True, - ): + coll_freq: int = 10, + drude_coll_freq: int = 100, + dummy_atom_type: str = None, # "DUMH", + dummies: list[tuple[str, str]] = None, # [("IM1", "H7"), ("OAC", "H")] + use_plugin: bool = True, +): """Set up a system with 1 IM1H, 1OAC, 1IM1 and 1 HOAC. Was for testing the deformation of the imidazole ring -> solved by adding the nonbonded exception to the updates. @@ -454,11 +527,12 @@ def generate_single_im1h_oac_system( #does not have dummies coll_freq=coll_freq, drude_coll_freq=drude_coll_freq, dummies=dummies, - use_plugin=use_plugin + use_plugin=use_plugin, ) return simulation + def generate_im1h_oac_dummy_system( psf_file: str = None, crd_file: str = None, @@ -468,9 +542,9 @@ def generate_im1h_oac_dummy_system( para_files: list[str] = None, coll_freq=10, drude_coll_freq=100, - dummy_atom_type: str="DUMH", - dummies: list[tuple[str,str]]=[("IM1", "H7"), ("OAC", "H")], - use_plugin: bool=True, + dummy_atom_type: str = "DUMH", + dummies: list[tuple[str, str]] = [("IM1", "H7"), ("OAC", "H")], + use_plugin: bool = True, ): """Set up a solvated and parametrized system for IM1H/OAC.""" base = f"{protex.__path__[0]}/forcefield" @@ -506,24 +580,25 @@ def generate_im1h_oac_dummy_system( coll_freq=coll_freq, drude_coll_freq=drude_coll_freq, dummies=dummies, - use_plugin=use_plugin + use_plugin=use_plugin, ) return simulation + ### new generate -def generate_hpts_system( #not in use? -> delete? +def generate_hpts_system( # not in use? -> delete? psf_file: str = None, crd_file: str = None, restart_file: str = None, constraints: str = None, boxl: float = 48.0, para_files: list[str] = None, - coll_freq: int=10, - drude_coll_freq: int=100, - dummy_atom_type: str="DUMH", - dummies: list[tuple[str,str]] = [("IM1", "H7"), ("OAC", "H"), ("HPTS", "H7")], - use_plugin: bool=True, + coll_freq: int = 10, + drude_coll_freq: int = 100, + dummy_atom_type: str = "DUMH", + dummies: list[tuple[str, str]] = [("IM1", "H7"), ("OAC", "H"), ("HPTS", "H7")], + use_plugin: bool = True, ): """Set up a solvated and parametrized system for IM1H/OAC/HPTS.""" base = f"{protex.__path__[0]}/forcefield/" @@ -565,7 +640,7 @@ def generate_hpts_system( #not in use? -> delete? coll_freq=coll_freq, drude_coll_freq=drude_coll_freq, dummies=dummies, - use_plugin=use_plugin + use_plugin=use_plugin, ) return simulation @@ -578,11 +653,16 @@ def generate_hpts_meoh_system( constraints: str = None, boxl: float = 70.0, para_files: list[str] = None, - coll_freq: int =10, - drude_coll_freq: int =100, - dummy_atom_type: str="DUMH", - dummies: list[tuple[str,str]] = [("IM1", "H7"), ("OAC", "H"), ("HPTS", "H7"), ("MEOH", "HO2")], - use_plugin: bool=True, + coll_freq: int = 10, + drude_coll_freq: int = 100, + dummy_atom_type: str = "DUMH", + dummies: list[tuple[str, str]] = [ + ("IM1", "H7"), + ("OAC", "H"), + ("HPTS", "H7"), + ("MEOH", "HO2"), + ], + use_plugin: bool = True, ): """Set up a solvated and parametrized system for IM1H/OAC/HPTS/MEOH.""" base = f"{protex.__path__[0]}/forcefield/" @@ -622,11 +702,12 @@ def generate_hpts_meoh_system( coll_freq=coll_freq, drude_coll_freq=drude_coll_freq, dummies=dummies, - use_plugin=use_plugin + use_plugin=use_plugin, ) return simulation + def generate_hpts_meoh_lj04_system( psf_file: str = None, crd_file: str = None, @@ -636,9 +717,14 @@ def generate_hpts_meoh_lj04_system( para_files: list[str] = None, coll_freq=10, drude_coll_freq=100, - dummy_atom_type: str="DUMH", - dummies: list[tuple[str,str]] = [("IM1", "H7"), ("OAC", "H"), ("HPTS", "H7"), ("MEOH", "HO2")], - use_plugin: bool=True, + dummy_atom_type: str = "DUMH", + dummies: list[tuple[str, str]] = [ + ("IM1", "H7"), + ("OAC", "H"), + ("HPTS", "H7"), + ("MEOH", "HO2"), + ], + use_plugin: bool = True, ): """Set up a solvated and parametrized system for IM1H/OAC/HPTS/MEOH.""" base = f"{protex.__path__[0]}/forcefield/" @@ -678,11 +764,12 @@ def generate_hpts_meoh_lj04_system( coll_freq=coll_freq, drude_coll_freq=drude_coll_freq, dummies=dummies, - use_plugin=use_plugin + use_plugin=use_plugin, ) return simulation + # used for faster tests, not for production! def generate_single_hpts_meoh_system( psf_file: str = None, @@ -694,7 +781,12 @@ def generate_single_hpts_meoh_system( coll_freq=10, drude_coll_freq=100, dummy_atom_type="DUMH", - dummies: list[tuple[str,str]] = [("IM1", "H7"), ("OAC", "H"), ("HPTS", "H7"), ("MEOH", "HO2")], + dummies: list[tuple[str, str]] = [ + ("IM1", "H7"), + ("OAC", "H"), + ("HPTS", "H7"), + ("MEOH", "HO2"), + ], use_plugin=True, ): """Set up a solvated and parametrized system for IM1H/OAC.""" @@ -738,14 +830,12 @@ def generate_single_hpts_meoh_system( coll_freq=coll_freq, drude_coll_freq=drude_coll_freq, dummies=dummies, - use_plugin=use_plugin + use_plugin=use_plugin, ) return simulation - - IM1H_IM1 = { "IM1H": { "atom_name": "H7", @@ -760,8 +850,24 @@ def generate_single_hpts_meoh_system( "atom_name": "O2", "equivalent_atom": "O1", }, - "HOAC": { - "atom_name": "H", + "HOAC": {"atom_name": "H", "mode": "both"}, +} + +HOAC_H2OAC = { + "HOAC": {"atom_name": "H", "mode": "both"}, + "H2OAC": { + "atom_name": "HO1", + }, +} + +OAC_HOAC_H2OAC = { + "OAC": { + "atom_name": "O2", + "equivalent_atom": "O1", + }, + "HOAC": {"atom_name": "H", "mode": "both"}, + "H2OAC": { + "atom_name": "HO1", }, } diff --git a/pyproject.toml b/pyproject.toml index b4bc24d5..967da812 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -92,6 +92,8 @@ ignore = [ "B023", # Functions defined inside a loop must not use variables redefined in the loop # "B301", # not yet implemented + # Blank line between summary line and description + "D205", ] # Allow autofix for all enabled rules (when `--fix`) is provided. From da0ea28d0574e06b7388abaf4be35c4ba32303f9 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 6 Mar 2023 15:19:24 +0000 Subject: [PATCH 02/22] =?UTF-8?q?=F0=9F=9B=A0=EF=B8=8F=20[pre-commit.ci]?= =?UTF-8?q?=20Auto=20format=20from=20pre-commit.com=20hooks?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- protex/tests/test_update.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index fd4579bf..3723b06d 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -18,15 +18,15 @@ from ..system import ProtexSystem, ProtexTemplates from ..testsystems import ( + HOAC_H2OAC, IM1H_IM1, OAC_HOAC, - HOAC_H2OAC, OAC_HOAC_H2OAC, + generate_h2oac_system, generate_im1h_oac_dummy_system, generate_im1h_oac_system, generate_single_im1h_oac_system, generate_small_box, - generate_h2oac_system, ) from ..update import KeepHUpdate, NaiveMCUpdate, StateUpdate, Update From c861c98badf84d548b67221db6e9712087a5ecc9 Mon Sep 17 00:00:00 2001 From: florianj77 Date: Tue, 7 Mar 2023 16:30:39 +0100 Subject: [PATCH 03/22] further ideas for h2oac --- protex/residue.py | 124 +++++++++++++++++++++++++++++---- protex/system.py | 133 ++++++++++++++++++++++++++++-------- protex/tests/test_update.py | 9 ++- protex/testsystems.py | 46 +++++++++---- protex/update.py | 17 ++--- 5 files changed, 263 insertions(+), 66 deletions(-) diff --git a/protex/residue.py b/protex/residue.py index 87d31026..e7b32370 100644 --- a/protex/residue.py +++ b/protex/residue.py @@ -48,39 +48,84 @@ class Residue: equivalent_atoms: dict[str, bool] if orignal_name and alternative name have equivalent atoms """ - + def __init__( self, residue, - alternativ_name, + ordered_names, system, - inital_parameters, - alternativ_parameters, + parameters, pair_12_13_exclusion_list, has_equivalent_atoms, + modes ) -> None: self.residue = residue self.original_name = residue.name self.current_name = self.original_name + self.ordered_names = ordered_names self.atom_idxs = [atom.index for atom in residue.atoms()] self.atom_names = [atom.name for atom in residue.atoms()] - self.parameters = { - self.original_name: inital_parameters, - alternativ_name: alternativ_parameters, - } + # self.parameters = { + # self.original_name: inital_parameters, + # alternativ_name: alternativ_parameters, + # } + self.parameters = parameters self.record_charge_state = [] self.system = system self.record_charge_state.append(self.endstate_charge) # Not used anywhere? self.pair_12_13_list = pair_12_13_exclusion_list - self.equivalent_atoms: dict[str, bool] = { - self.original_name: has_equivalent_atoms[0], - self.alternativ_name: has_equivalent_atoms[1], - } + # self.equivalent_atoms: dict[str, bool] = { + # self.original_name: has_equivalent_atoms[0], + # self.alternativ_name: has_equivalent_atoms[1], + # } + self.has_equivalent_atoms = has_equivalent_atoms + self.modes = modes self.equivalent_atom_pos_in_list: int = None self.used_equivalent_atom: bool = False - def __str__(self): + def __str__(self)->str: + """Return the description of the current residue. + + Returns + ------- + str + The current name and the residue object + """ return f"Residue {self.current_name}, {self.residue}" + + @property + def is_acceptor(self) -> bool: + """Determine if current molecule is an acceptor. + + Returns + ------- + bool + True if the current resname is an acceptor (can accept a H from another residue) + False otherwise + """ + return self.modes[self.current_name] in ["acceptor", "both"] + + @property + def is_donor(self) -> bool: + """Determine if current molecule is a donor. + + Returns + ------- + bool + True if the current resname is a donor (can give a H to another residue) + False otherwise + """ + return self.modes[self.current_name] in ["donor", "both"] + + def get_mode(self) -> str: + """Return the mode of the current resname. + + Returns + ------- + str + The mode + """ + return self.modes[self.current_name] @property def has_equivalent_atom(self) -> bool: @@ -93,7 +138,7 @@ def has_equivalent_atom(self) -> bool: bool True if this residue currently has an equivalent atom, else otherwise """ - return self.equivalent_atoms[self.current_name] + return self.has_equivalent_atoms[self.current_name] @property def alternativ_name(self) -> str: @@ -745,3 +790,54 @@ def current_charge(self) -> int: charge += charge_idx._value return np.round(charge, 3) + +def update_names(residue1: Residue, residue2: Residue) -> None: + """Change the current name of the two given residues to the respective new ones after the update. + + Parameters + ---------- + residue1 : Residue + Residue instance which was part of a transfer + residue2 : Residue + Residue instance which was part of a transfer + """ + def _used_as(mode1, mode2): + if mode1 == "both" and mode2 == "both": + # well.. anything is possible now, we just use the first as donor and the second as acceptor + # TODO: we shoud check which atom was part? or sth like that????? + return ("donor", "acceptor") + if mode1 == "both": + if mode2 == "acceptor": + return ("donor", mode2) + elif mode2 == "donor": + return ("acceptor", mode2) + elif mode2 == "both": + if mode1 == "acceptor": + return (mode1, "donor") + elif mode1 == "donor": + return (mode1, "acceptor") + else: + return (mode1, mode2) + + def _get_shift(mode): + if mode == "acceptor": + return 1 + if mode == "donor": + return -1 + + # check posiotion in ordered names and then decide if go to left (= less H -> donated), or right ->more H + name1 = residue1.current_name + current_pos1 = residue1.ordered_names.index(name1) + mode1 = residue1.get_mode() + + name2 = residue2.current_name + current_pos2 = residue2.ordered_names.index(name2) + mode2 = residue2.get_mode() + + acutal_mode1, actual_mode2 = _used_as(mode1, mode2) + + new_name1 = residue1.ordered_names[current_pos1+_get_shift(acutal_mode1)] + residue1.current_name = new_name1 + + new_name2 = residue2.ordered_names[current_pos2+_get_shift(actual_mode2)] + residue2.current_name = new_name2 diff --git a/protex/system.py b/protex/system.py index 78dfca5f..2e19b2ac 100644 --- a/protex/system.py +++ b/protex/system.py @@ -104,10 +104,34 @@ def __init__( self.names: list[str] = list( itertools.chain(*self.pairs) ) # also what about duplicates + self.ordered_names: list[tuple[str]] = self._setup_ordered_names() self.allowed_updates: dict[frozenset[str], dict[str, float]] = allowed_updates self.overall_max_distance: float = max( [value["r_max"] for value in self.allowed_updates.values()] ) + + def _setup_ordered_names(self) -> list[tuple[str]]: + #from low H to many H + #TODO: implement + return [("IM1", "IM1H"), ("OAC", "HOAC", "H2OAC")] + + def get_ordered_names_for(self, resname: str) -> tuple[str]: + """Get the tuple of the correct resname sequences for a given resname. + + Parameters + ---------- + resname : str + The resname + + Returns + ------- + tuple[str] + A tuple with the order of resnames from low H (acceptor) to high H (donor) count + """ + for tup in self.ordered_names: + if resname in tup: + return tup + return RuntimeError(f"Resname {resname} not found in the present names.") def _set_mode(self): allowed_modes = ["acceptor", "donor", "both"] @@ -144,6 +168,21 @@ def dump(self, fname: str) -> None: """ with open(fname, "wb") as outp: pickle.dump(self, outp, pickle.HIGHEST_PROTOCOL) + + def get_mode_for(self, resname: str) -> str: + """Get the mode for the given residue. + + Parameters + ---------- + resname : str + The resname + + Returns + ------- + str + The mode of the given resname + """ + return self.states[resname]["mode"] def get_atom_name_for(self, resname: str) -> str: """Get the atom name for a specific residue. @@ -301,7 +340,24 @@ def get_residue_name_for_coupled_state(self, name: str): else: raise RuntimeError("something went wrong") - def get_other_resnames(self, resname: str) -> list(str): + def get_other_resnames(self, resname: str) -> list[str]: + """Return the corresponding alternative resname to the given one. + + Parameters + ---------- + resname : str + The resname + + Returns + ------- + list[str] + The other resnames connected to the current one + + Raises + ------ + RuntimeError + The given resname does not exist + """ assert resname in self.names for pair in self.pairs: if resname in pair: @@ -594,7 +650,8 @@ def _set_initial_states(self) -> list: # for each residue type get forces for r in self.topology.residues(): name = r.name - name_of_paired_ion = self.templates.get_residue_name_for_coupled_state(name) + #name_of_paired_ion = self.templates.get_residue_name_for_coupled_state(name) + other_names = self.templates.get_other_resnames(name) ### do something like this, to precess meoh without having a template #### problem: residues for psf are collected this way @@ -606,40 +663,62 @@ def _set_initial_states(self) -> list: # templates[name] = self._extract_templates(name) # templates[name_of_paired_ion] = self._extract_templates(name_of_paired_ion) - if name in templates or name_of_paired_ion in templates: + #if name in templates or name_of_paired_ion in templates: + if name in templates or all(oname in templates for oname in other_names): continue templates[name] = self._extract_templates(name) - templates[name_of_paired_ion] = self._extract_templates(name_of_paired_ion) + for oname in other_names: + templates[oname] = self._extract_templates(oname) + #templates[name_of_paired_ion] = self._extract_templates(name_of_paired_ion) for r in self.topology.residues(): name = r.name if name in self.templates.names: - name_of_paired_ion = self.templates.get_residue_name_for_coupled_state( - name - ) + # name_of_paired_ion = self.templates.get_residue_name_for_coupled_state(name) + other_names = self.templates.get_other_resnames(name) + parameters = {} + has_equivalent_atoms = {} + modes = {} + parameters[name] = templates[name] + has_equivalent_atoms[name] = self.templates.has_equivalent_atom(name) + modes[name] = self.templates.get_mode_for(name) + for oname in other_names: + parameters[oname] = templates[oname] + has_equivalent_atoms[oname] = self.templates.has_equivalent_atom(oname) + modes[oname] = self.templates.get_mode_for(oname) + + for name1, name2 in itertools.combinations(parameters, 2): + # check that we have the same number of parameters + self._check_nr_of_forces( + parameters[name1], parameters[name2], name1, name2 + ) - parameters_state1 = templates[name] - parameters_state2 = templates[name_of_paired_ion] + #parameters_state1 = templates[name] + #parameters_state2 = templates[name_of_paired_ion] # check that we have the same number of parameters - self._check_nr_of_forces( - parameters_state1, parameters_state2, name, name_of_paired_ion - ) - - residues.append( - Residue( - r, - name_of_paired_ion, - self.system, - parameters_state1, - parameters_state2, - pair_12_13_list, - ( - self.templates.has_equivalent_atom(name), - self.templates.has_equivalent_atom(name_of_paired_ion), - ), - ) - ) + #self._check_nr_of_forces( + # parameters_state1, parameters_state2, name, name_of_paired_ion + #) + + + residue = Residue(r, self.templates.get_ordered_names_for(name), self.system, parameters, pair_12_13_list, has_equivalent_atoms, modes) + residues.append(residue) + + # residues.append( + # Residue( + # r, + # name_of_paired_ion, + # self.system, + # parameters_state1, + # parameters_state2, + # pair_12_13_list, + # ( + # self.templates.has_equivalent_atom(name), + # self.templates.has_equivalent_atom(name_of_paired_ion), + # ), + # ) + # ) residues[ -1 ].current_name = ( diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index 3723b06d..e72258e0 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -18,8 +18,8 @@ from ..system import ProtexSystem, ProtexTemplates from ..testsystems import ( - HOAC_H2OAC, IM1H_IM1, + IM1H_IM1_2, OAC_HOAC, OAC_HOAC_H2OAC, generate_h2oac_system, @@ -2330,8 +2330,13 @@ def test_h2oac(): ) print(templates.get_atom_name_for("HOAC")) print(templates.get_other_resnames("HOAC")) + print(templates.get_mode_for("HOAC")) # wrap system in IonicLiquidSystem - # ionic_liquid = ProtexSystem(simulation, templates) + ionic_liquid = ProtexSystem(simulation, templates) + h2oac = ionic_liquid.residues[-1] + print(h2oac) + assert h2oac.is_donor + assert not h2oac.is_acceptor # update = NaiveMCUpdate(ionic_liquid) # initialize state update class # state_update = StateUpdate(update) diff --git a/protex/testsystems.py b/protex/testsystems.py index c4baea54..fe7a791d 100644 --- a/protex/testsystems.py +++ b/protex/testsystems.py @@ -845,6 +845,11 @@ def generate_single_hpts_meoh_system( }, } +IM1H_IM1_2 = { + "IM1H": {"atoms": [{"name": "H7", "mode": "donor"}]}, + "IM1": {"atoms": [{"name": "N2", "mode": "acceptor"}]} + } + OAC_HOAC = { "OAC": { "atom_name": "O2", @@ -853,24 +858,35 @@ def generate_single_hpts_meoh_system( "HOAC": {"atom_name": "H", "mode": "both"}, } -HOAC_H2OAC = { - "HOAC": {"atom_name": "H", "mode": "both"}, - "H2OAC": { - "atom_name": "HO1", - }, -} - +# HOAC_H2OAC = { +# "HOAC": {"atom_name": "H", "mode": "both"}, +# "H2OAC": { +# "atom_name": "HO1", +# }, +# } + +# OAC_HOAC_H2OAC = { +# "OAC": { +# "atom_name": "O2", +# "equivalent_atom": "O1", +# }, +# "HOAC": {"atom_name": "H", "mode": "both"}, +# "H2OAC": { +# "atom_name": "HO1", +# }, +# } + +#auch blöd ohne equivalent atom falls es kein definiertes H/Dummy gibt! OAC_HOAC_H2OAC = { - "OAC": { - "atom_name": "O2", - "equivalent_atom": "O1", - }, - "HOAC": {"atom_name": "H", "mode": "both"}, - "H2OAC": { - "atom_name": "HO1", - }, + "OAC": {"atoms": [{"name": "O2", "mode": "acceptor"}, + {"name": "O1", "mode": "acceptor"}]}, + "HOAC": {"atoms": [{"name": "H", "mode": "donor"}, + {"name": "O1", "mode": "acceptor"}]}, + "H2OAC": {"atoms": [{"name": "HO1","mode": "donor"}, + {"name": "HO2","mode": "donor"}]}, } + HPTSH_HPTS = { "HPTSH": { "atom_name": "H7", diff --git a/protex/update.py b/protex/update.py index 0722c0b1..6152f7c1 100644 --- a/protex/update.py +++ b/protex/update.py @@ -15,7 +15,7 @@ except ImportError: from simtk.unit import nanometers -from protex.residue import Residue +from protex.residue import Residue, update_names from protex.system import ProtexSystem logger = logging.getLogger(__name__) @@ -518,13 +518,14 @@ def _update(self, candidates: list[tuple], nr_of_steps: int) -> None: self.ionic_liquid.simulation.step(1) for candidate in candidates: - candidate1_residue, candidate2_residue = candidate + update_names(*candidate) + #candidate1_residue, candidate2_residue = candidate # after the update is finished the current_name attribute is updated (and since alternative_name depends on current_name it too is updated) - candidate1_residue.current_name = candidate1_residue.alternativ_name - candidate2_residue.current_name = candidate2_residue.alternativ_name + #candidate1_residue.current_name = candidate1_residue.alternativ_name + #candidate2_residue.current_name = candidate2_residue.alternativ_name - assert candidate1_residue.current_name != candidate1_residue.alternativ_name - assert candidate2_residue.current_name != candidate2_residue.alternativ_name + #assert candidate1_residue.current_name != candidate1_residue.alternativ_name + #assert candidate2_residue.current_name != candidate2_residue.alternativ_name # get new energy state = self.ionic_liquid.simulation.context.getState(getEnergy=True) @@ -662,7 +663,7 @@ def _print_stop(self): ) def update(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: - r"""updates the current state using the method defined in the UpdateMethod class. + r"""Update the current state using the method defined in the UpdateMethod class. Parameters ---------- @@ -703,7 +704,7 @@ def update(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: def _propose_candidate_pair( self, pos_list: list[float], res_list: list[Residue], use_pbc: bool = True ) -> list[tuple[Residue, Residue]]: - """Takes the return value of _get_positions_of_mutation_sites.""" + """Take the return value of _get_positions_of_mutation_sites.""" assert len(pos_list) == len( res_list ), "Should be equal length and same order, because residue is found by index of pos list" From 35fb5bb8e2258c186376835da05374b4ee8fdd60 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 7 Mar 2023 15:30:55 +0000 Subject: [PATCH 04/22] =?UTF-8?q?=F0=9F=9B=A0=EF=B8=8F=20[pre-commit.ci]?= =?UTF-8?q?=20Auto=20format=20from=20pre-commit.com=20hooks?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- protex/residue.py | 14 +++++++------- protex/system.py | 8 ++++---- 2 files changed, 11 insertions(+), 11 deletions(-) diff --git a/protex/residue.py b/protex/residue.py index e7b32370..feba6c90 100644 --- a/protex/residue.py +++ b/protex/residue.py @@ -48,7 +48,7 @@ class Residue: equivalent_atoms: dict[str, bool] if orignal_name and alternative name have equivalent atoms """ - + def __init__( self, residue, @@ -92,7 +92,7 @@ def __str__(self)->str: The current name and the residue object """ return f"Residue {self.current_name}, {self.residue}" - + @property def is_acceptor(self) -> bool: """Determine if current molecule is an acceptor. @@ -104,7 +104,7 @@ def is_acceptor(self) -> bool: False otherwise """ return self.modes[self.current_name] in ["acceptor", "both"] - + @property def is_donor(self) -> bool: """Determine if current molecule is a donor. @@ -804,7 +804,7 @@ def update_names(residue1: Residue, residue2: Residue) -> None: def _used_as(mode1, mode2): if mode1 == "both" and mode2 == "both": # well.. anything is possible now, we just use the first as donor and the second as acceptor - # TODO: we shoud check which atom was part? or sth like that????? + # TODO: we shoud check which atom was part? or sth like that????? return ("donor", "acceptor") if mode1 == "both": if mode2 == "acceptor": @@ -818,18 +818,18 @@ def _used_as(mode1, mode2): return (mode1, "acceptor") else: return (mode1, mode2) - + def _get_shift(mode): if mode == "acceptor": return 1 if mode == "donor": return -1 - + # check posiotion in ordered names and then decide if go to left (= less H -> donated), or right ->more H name1 = residue1.current_name current_pos1 = residue1.ordered_names.index(name1) mode1 = residue1.get_mode() - + name2 = residue2.current_name current_pos2 = residue2.ordered_names.index(name2) mode2 = residue2.get_mode() diff --git a/protex/system.py b/protex/system.py index 2e19b2ac..fbf4be9b 100644 --- a/protex/system.py +++ b/protex/system.py @@ -109,7 +109,7 @@ def __init__( self.overall_max_distance: float = max( [value["r_max"] for value in self.allowed_updates.values()] ) - + def _setup_ordered_names(self) -> list[tuple[str]]: #from low H to many H #TODO: implement @@ -168,7 +168,7 @@ def dump(self, fname: str) -> None: """ with open(fname, "wb") as outp: pickle.dump(self, outp, pickle.HIGHEST_PROTOCOL) - + def get_mode_for(self, resname: str) -> str: """Get the mode for the given residue. @@ -676,7 +676,7 @@ def _set_initial_states(self) -> list: name = r.name if name in self.templates.names: # name_of_paired_ion = self.templates.get_residue_name_for_coupled_state(name) - other_names = self.templates.get_other_resnames(name) + other_names = self.templates.get_other_resnames(name) parameters = {} has_equivalent_atoms = {} modes = {} @@ -687,7 +687,7 @@ def _set_initial_states(self) -> list: parameters[oname] = templates[oname] has_equivalent_atoms[oname] = self.templates.has_equivalent_atom(oname) modes[oname] = self.templates.get_mode_for(oname) - + for name1, name2 in itertools.combinations(parameters, 2): # check that we have the same number of parameters self._check_nr_of_forces( From a676be5fd4b3d1fcfacc4612f82d9f18ec9814e5 Mon Sep 17 00:00:00 2001 From: florianj77 Date: Wed, 8 Mar 2023 12:44:19 +0100 Subject: [PATCH 05/22] work further on h2oac --- protex/forcefield/h2oac/small_box.crd | 140 ++++++------ protex/forcefield/h2oac/small_box.psf | 140 ++++++------ protex/forcefield/toppar/h2oac_d.str | 8 +- protex/forcefield/toppar/hoac_d_dummy.str | 8 +- protex/forcefield/toppar/oac_d_dummy2.str | 8 +- protex/residue.py | 254 ++++++++++++++-------- protex/system.py | 165 +++++++++++--- protex/tests/test_system.py | 29 +++ protex/tests/test_update.py | 45 ++-- protex/testsystems.py | 99 ++++----- protex/update.py | 224 +++++++++++++++++-- 11 files changed, 757 insertions(+), 363 deletions(-) diff --git a/protex/forcefield/h2oac/small_box.crd b/protex/forcefield/h2oac/small_box.crd index ee4d43f0..8b133f94 100644 --- a/protex/forcefield/h2oac/small_box.crd +++ b/protex/forcefield/h2oac/small_box.crd @@ -316,7 +316,7 @@ 310 16 OAC O2 7.2345692447 -7.5965404325 -5.1263458476 OAC 1 0.0000000000 311 16 OAC DO2 7.3538816900 -7.2968459381 -5.3212561485 OAC 1 0.0000000000 312 16 OAC H 6.9153764202 -8.2026883112 -4.4410271696 OAC 1 0.0000000000 - 313 16 OAC HO2 7.4959529655 -8.3399663922 -5.4069353635 OAC 1 0.0000000000 + 313 16 OAC HO1 7.4959529655 -8.3399663922 -5.4069353635 OAC 1 0.0000000000 314 16 OAC LPO11 6.9392008202 -8.8551312221 -4.3376756034 OAC 1 0.0000000000 315 16 OAC LPO12 7.2295911744 -8.7026786300 -4.9078620097 OAC 1 0.0000000000 316 16 OAC LPO21 7.3182342570 -7.3049503918 -5.3009179354 OAC 1 0.0000000000 @@ -333,7 +333,7 @@ 327 17 OAC O2 -2.7394722364 -5.8197393559 -6.3191558914 OAC 2 0.0000000000 328 17 OAC DO2 -2.5093102027 -5.5314340263 -6.2461433464 OAC 2 0.0000000000 329 17 OAC H -3.1153554709 -6.7080407180 -6.4118569403 OAC 2 0.0000000000 - 330 17 OAC HO2 -3.5287387484 -5.6664388176 -6.5252867918 OAC 2 0.0000000000 + 330 17 OAC HO1 -3.5287387484 -5.6664388176 -6.5252867918 OAC 2 0.0000000000 331 17 OAC LPO11 -3.7488679625 -6.9616224463 -6.5529633127 OAC 2 0.0000000000 332 17 OAC LPO12 -3.7651299654 -6.3052649851 -6.5931045501 OAC 2 0.0000000000 333 17 OAC LPO21 -2.5171383630 -5.5574218705 -6.2539087798 OAC 2 0.0000000000 @@ -350,7 +350,7 @@ 344 18 OAC O2 10.2255074746 3.9545192946 -7.0238278096 OAC 3 0.0000000000 345 18 OAC DO2 10.2109957326 4.4428727417 -6.7526582566 OAC 3 0.0000000000 346 18 OAC H 10.3815520072 3.0673483448 -7.3809535719 OAC 3 0.0000000000 - 347 18 OAC HO2 10.3310168509 4.2101756558 -7.8939953661 OAC 3 0.0000000000 + 347 18 OAC HO1 10.3310168509 4.2101756558 -7.8939953661 OAC 3 0.0000000000 348 18 OAC LPO11 10.5205155823 2.9139109905 -7.9786261870 OAC 3 0.0000000000 349 18 OAC LPO12 10.3934645432 3.5527536536 -8.0703811530 OAC 3 0.0000000000 350 18 OAC LPO21 10.1394452428 4.2593698497 -6.8749673671 OAC 3 0.0000000000 @@ -367,7 +367,7 @@ 361 19 OAC O2 -0.1878553560 4.4321050050 -7.5914093962 OAC 4 0.0000000000 362 19 OAC DO2 0.0314690706 4.7295202871 -7.6292869550 OAC 4 0.0000000000 363 19 OAC H -0.7374323987 3.6739121635 -7.8405472888 OAC 4 0.0000000000 - 364 19 OAC HO2 -0.4049414600 4.1265517436 -6.8576705254 OAC 4 0.0000000000 + 364 19 OAC HO1 -0.4049414600 4.1265517436 -6.8576705254 OAC 4 0.0000000000 365 19 OAC LPO11 -1.0535697121 3.1776852606 -7.4964110203 OAC 4 0.0000000000 366 19 OAC LPO12 -0.7885283257 3.5920157164 -7.0596453789 OAC 4 0.0000000000 367 19 OAC LPO21 0.0151596424 4.7171050850 -7.5991466315 OAC 4 0.0000000000 @@ -384,7 +384,7 @@ 378 20 OAC O2 -2.2033194542 -9.6425713783 -7.9183259653 OAC 5 0.0000000000 379 20 OAC DO2 -2.0192880764 -9.5290105710 -8.2166430188 OAC 5 0.0000000000 380 20 OAC H -2.3535861625 -9.9980828632 -7.0295107421 OAC 5 0.0000000000 - 381 20 OAC HO2 -3.0084704193 -9.4882306519 -7.7747956609 OAC 5 0.0000000000 + 381 20 OAC HO1 -3.0084704193 -9.4882306519 -7.7747956609 OAC 5 0.0000000000 382 20 OAC LPO11 -2.8717699196 -10.0072440670 -6.5755609581 OAC 5 0.0000000000 383 20 OAC LPO12 -3.0738626798 -9.7503012621 -7.1463672299 OAC 5 0.0000000000 384 20 OAC LPO21 -2.0441781629 -9.5477634597 -8.2152864138 OAC 5 0.0000000000 @@ -401,7 +401,7 @@ 395 21 OAC O2 -7.7530761775 9.7651711883 -5.5714341195 OAC 6 0.0000000000 396 21 OAC DO2 -7.5462584938 9.6306831766 -5.3298609972 OAC 6 0.0000000000 397 21 OAC H -8.4700837513 10.0050549081 -6.1775008989 OAC 6 0.0000000000 - 398 21 OAC HO2 -7.9860162841 10.4679660953 -5.9258632632 OAC 6 0.0000000000 + 398 21 OAC HO1 -7.9860162841 10.4679660953 -5.9258632632 OAC 6 0.0000000000 399 21 OAC LPO11 -9.1636930469 10.0114545854 -6.2899381766 OAC 6 0.0000000000 400 21 OAC LPO12 -8.6234323065 10.3612182456 -6.1540536560 OAC 6 0.0000000000 401 21 OAC LPO21 -7.5102483174 9.6267873770 -5.3607577061 OAC 6 0.0000000000 @@ -418,7 +418,7 @@ 412 22 OAC O2 1.1560395760 -7.3948090077 8.6059505322 OAC 7 0.0000000000 413 22 OAC DO2 1.4701901769 -7.4755932883 8.8101995438 OAC 7 0.0000000000 414 22 OAC H 0.2647991196 -7.0546991981 8.4357248982 OAC 7 0.0000000000 - 415 22 OAC HO2 1.1139806806 -7.4488909492 7.8152885600 OAC 7 0.0000000000 + 415 22 OAC HO1 1.1139806806 -7.4488909492 7.8152885600 OAC 7 0.0000000000 416 22 OAC LPO11 -0.1034214941 -6.9533725278 7.8621231343 OAC 7 0.0000000000 417 22 OAC LPO12 0.4646785558 -7.2394295230 7.6944489940 OAC 7 0.0000000000 418 22 OAC LPO21 1.4488987370 -7.4923067985 8.7709586915 OAC 7 0.0000000000 @@ -435,7 +435,7 @@ 429 23 OAC O2 -8.9840419915 -1.8304070491 -1.1483763012 OAC 8 0.0000000000 430 23 OAC DO2 -9.2677284636 -1.6652803061 -1.2780037560 OAC 8 0.0000000000 431 23 OAC H -8.1274334583 -2.2767006972 -1.0708856508 OAC 8 0.0000000000 - 432 23 OAC HO2 -8.8319068306 -1.7971580971 -0.3253523219 OAC 8 0.0000000000 + 432 23 OAC HO1 -8.8319068306 -1.7971580971 -0.3253523219 OAC 8 0.0000000000 433 23 OAC LPO11 -7.6826529603 -2.3594673946 -0.6075323273 OAC 8 0.0000000000 434 23 OAC LPO12 -8.2254926741 -2.0750327689 -0.3685702438 OAC 8 0.0000000000 435 23 OAC LPO21 -9.2904409547 -1.7220261657 -1.2782734124 OAC 8 0.0000000000 @@ -452,7 +452,7 @@ 446 24 OAC O2 -8.1965452217 -0.6376703702 9.5554485085 OAC 9 0.0000000000 447 24 OAC DO2 -8.3780974484 -0.9149361909 9.9062387624 OAC 9 0.0000000000 448 24 OAC H -8.1445247316 0.0445874472 8.8693150379 OAC 9 0.0000000000 - 449 24 OAC HO2 -7.4519629066 -0.3949653907 9.7676159987 OAC 9 0.0000000000 + 449 24 OAC HO1 -7.4519629066 -0.3949653907 9.7676159987 OAC 9 0.0000000000 450 24 OAC LPO11 -7.6164556423 0.4370343968 8.7630783167 OAC 9 0.0000000000 451 24 OAC LPO12 -7.3858817481 0.0527736802 9.2445970282 OAC 9 0.0000000000 452 24 OAC LPO21 -8.2823292560 -0.9059432982 9.7632241942 OAC 9 0.0000000000 @@ -469,7 +469,7 @@ 463 25 OAC O2 3.0705862935 3.4909657378 -6.6054866088 OAC 10 0.0000000000 464 25 OAC DO2 2.9507727211 3.5738290961 -6.3085040370 OAC 10 0.0000000000 465 25 OAC H 3.0942707447 3.0385223900 -7.4620466268 OAC 10 0.0000000000 - 466 25 OAC HO2 3.4313146323 4.0588575200 -7.1153175441 OAC 10 0.0000000000 + 466 25 OAC HO1 3.4313146323 4.0588575200 -7.1153175441 OAC 10 0.0000000000 467 25 OAC LPO11 3.0820368477 3.2870511125 -8.1159452710 OAC 10 0.0000000000 468 25 OAC LPO12 3.2933905270 3.7438484818 -7.6924518540 OAC 10 0.0000000000 469 25 OAC LPO21 3.0883787036 3.5054148843 -6.2562379119 OAC 10 0.0000000000 @@ -486,7 +486,7 @@ 480 26 OAC O2 -7.3650571494 7.0790655912 -0.1007544916 OAC 11 0.0000000000 481 26 OAC DO2 -6.9964578494 7.1685216752 -0.1197667074 OAC 11 0.0000000000 482 26 OAC H -8.3322796376 7.1259688330 -0.0655160929 OAC 11 0.0000000000 - 483 26 OAC HO2 -7.5952314870 6.2851581922 -0.2378193054 OAC 11 0.0000000000 + 483 26 OAC HO1 -7.5952314870 6.2851581922 -0.2378193054 OAC 11 0.0000000000 484 26 OAC LPO11 -8.8482192862 6.6488882290 -0.0830761565 OAC 11 0.0000000000 485 26 OAC LPO12 -8.2713585675 6.3415339325 -0.1568727431 OAC 11 0.0000000000 486 26 OAC LPO21 -7.0267244178 7.1686684106 -0.0992387447 OAC 11 0.0000000000 @@ -503,7 +503,7 @@ 497 27 OAC O2 -8.0886763844 -9.5121069016 -0.1541918790 OAC 12 0.0000000000 498 27 OAC DO2 -8.1277329783 -9.3091612228 0.1692355230 OAC 12 0.0000000000 499 27 OAC H -7.7639355661 -10.1077329747 -0.8460979292 OAC 12 0.0000000000 - 500 27 OAC HO2 -8.6582593389 -9.4788686099 -0.7428311480 OAC 12 0.0000000000 + 500 27 OAC HO1 -8.6582593389 -9.4788686099 -0.7428311480 OAC 12 0.0000000000 501 27 OAC LPO11 -7.9414391752 -10.3298454844 -1.4402296765 OAC 12 0.0000000000 502 27 OAC LPO12 -8.3773117076 -9.9048942423 -1.1910059498 OAC 12 0.0000000000 503 27 OAC LPO21 -8.1156796536 -9.3239102879 0.1396666891 OAC 12 0.0000000000 @@ -520,7 +520,7 @@ 514 28 OAC O2 -1.6726359674 5.8476868059 -3.9688742374 OAC 13 0.0000000000 515 28 OAC DO2 -1.3949581947 5.6095523982 -3.7690275788 OAC 13 0.0000000000 516 28 OAC H -2.4381669225 6.4036520320 -4.1782208983 OAC 13 0.0000000000 - 517 28 OAC HO2 -1.3779808601 6.3498997332 -4.5595628743 OAC 13 0.0000000000 + 517 28 OAC HO1 -1.3779808601 6.3498997332 -4.5595628743 OAC 13 0.0000000000 518 28 OAC LPO11 -2.5329197872 6.9704695363 -4.5458648492 OAC 13 0.0000000000 519 28 OAC LPO12 -1.9427960482 6.7094704820 -4.6735925081 OAC 13 0.0000000000 520 28 OAC LPO21 -1.4562130591 5.6245494432 -3.8080300825 OAC 13 0.0000000000 @@ -537,7 +537,7 @@ 531 29 OAC O2 -1.9328039131 1.8162632360 -1.2577765996 OAC 14 0.0000000000 532 29 OAC DO2 -1.8034886735 2.1544806508 -1.2706631018 OAC 14 0.0000000000 533 29 OAC H -2.4474783662 1.0259347745 -1.0353982499 OAC 14 0.0000000000 - 534 29 OAC HO2 -1.7149562717 1.2999735240 -1.8578383755 OAC 14 0.0000000000 + 534 29 OAC HO1 -1.7149562717 1.2999735240 -1.8578383755 OAC 14 0.0000000000 535 29 OAC LPO11 -2.5172500349 0.4075616775 -1.3215586116 OAC 14 0.0000000000 536 29 OAC LPO12 -2.0794131143 0.7488878197 -1.6743704371 OAC 14 0.0000000000 537 29 OAC LPO21 -1.7991442239 2.1396992939 -1.2626963513 OAC 14 0.0000000000 @@ -554,7 +554,7 @@ 548 30 OAC O2 9.2584445951 -0.0825687716 8.4990076978 OAC 15 0.0000000000 549 30 OAC DO2 9.0088112147 -0.1603621859 8.2580069267 OAC 15 0.0000000000 550 30 OAC H 9.9091026268 -0.3984920453 9.1438314040 OAC 15 0.0000000000 - 551 30 OAC HO2 9.0569987748 0.3836112570 9.1268075710 OAC 15 0.0000000000 + 551 30 OAC HO1 9.0569987748 0.3836112570 9.1268075710 OAC 15 0.0000000000 552 30 OAC LPO11 9.8314529588 -0.2697835014 9.9566167506 OAC 15 0.0000000000 553 30 OAC LPO12 9.5308997938 0.2159947604 9.6304754255 OAC 15 0.0000000000 554 30 OAC LPO21 9.0999737993 -0.0544970436 8.1882039254 OAC 15 0.0000000000 @@ -571,7 +571,7 @@ 565 31 OAC O2 4.3435965335 -0.7310420080 -2.0265972149 OAC 16 0.0000000000 566 31 OAC DO2 4.2447352748 -0.6130907408 -2.3915001688 OAC 16 0.0000000000 567 31 OAC H 4.4421376975 -1.2462670255 -1.2118617851 OAC 16 0.0000000000 - 568 31 OAC HO2 4.9850694036 -0.3597232415 -1.6638741970 OAC 16 0.0000000000 + 568 31 OAC HO1 4.9850694036 -0.3597232415 -1.6638741970 OAC 16 0.0000000000 569 31 OAC LPO11 4.8742975034 -1.2386702523 -0.6946080230 OAC 16 0.0000000000 570 31 OAC LPO12 5.0150269580 -0.7415796299 -1.1017652681 OAC 16 0.0000000000 571 31 OAC LPO21 4.2404323220 -0.6162543441 -2.3407324369 OAC 16 0.0000000000 @@ -588,7 +588,7 @@ 582 32 OAC O2 0.1526855074 -9.5738669841 2.8872904234 OAC 17 0.0000000000 583 32 OAC DO2 0.5199942684 -9.6104709315 2.9230046804 OAC 17 0.0000000000 584 32 OAC H -0.7429223967 -9.2120543111 2.8102250478 OAC 17 0.0000000000 - 585 32 OAC HO2 -0.2923565223 -10.2850605522 2.9144868462 OAC 17 0.0000000000 + 585 32 OAC HO1 -0.2923565223 -10.2850605522 2.9144868462 OAC 17 0.0000000000 586 32 OAC LPO11 -1.3339300879 -9.4893007984 2.9050101297 OAC 17 0.0000000000 587 32 OAC LPO12 -0.8829402382 -9.9680042698 2.9165005824 OAC 17 0.0000000000 588 32 OAC LPO21 0.5009404817 -9.6085326262 2.8913850684 OAC 17 0.0000000000 @@ -605,7 +605,7 @@ 599 33 OAC O2 -3.0928755016 -1.0563622577 3.3389497374 OAC 18 0.0000000000 600 33 OAC DO2 -3.3493658304 -1.2595978894 3.5080139249 OAC 18 0.0000000000 601 33 OAC H -2.5985636101 -0.3042119339 2.9799418758 OAC 18 0.0000000000 - 602 33 OAC HO2 -2.4931713916 -1.4246343018 2.8960782933 OAC 18 0.0000000000 + 602 33 OAC HO1 -2.4931713916 -1.4246343018 2.8960782933 OAC 18 0.0000000000 603 33 OAC LPO11 -2.0112853293 -0.2341248087 2.6140558640 OAC 18 0.0000000000 604 33 OAC LPO12 -2.1438147209 -0.8757236175 2.6729440414 OAC 18 0.0000000000 605 33 OAC LPO21 -3.3219838936 -1.2540812606 3.5147807376 OAC 18 0.0000000000 @@ -622,7 +622,7 @@ 616 34 OAC O2 -4.0164322071 3.1847126576 -9.8936879184 OAC 19 0.0000000000 617 34 OAC DO2 -3.7792240539 3.0494167096 -9.7096633594 OAC 19 0.0000000000 618 34 OAC H -4.6866704871 3.6372746017 -10.4274756440 OAC 19 0.0000000000 - 619 34 OAC HO2 -4.0017972664 3.4192567699 -10.7018155937 OAC 19 0.0000000000 + 619 34 OAC HO1 -4.0017972664 3.4192567699 -10.7018155937 OAC 19 0.0000000000 620 34 OAC LPO11 -5.0776813506 4.1309061454 -10.4782461782 OAC 19 0.0000000000 621 34 OAC LPO12 -4.5569735883 3.7876618385 -10.6873577768 OAC 19 0.0000000000 622 34 OAC LPO21 -3.8064188352 3.0042770481 -9.6795912710 OAC 19 0.0000000000 @@ -639,7 +639,7 @@ 633 35 OAC O2 -2.7593464267 9.8738312975 -1.6569006849 OAC 20 0.0000000000 634 35 OAC DO2 -2.9105039390 11.0113444318 -1.4937057577 OAC 20 0.0000000000 635 35 OAC H -3.0184241182 8.9955250990 -1.9737886329 OAC 20 0.0000000000 - 636 35 OAC HO2 -2.7914935773 9.8382605867 -0.8770123488 OAC 20 0.0000000000 + 636 35 OAC HO1 -2.7914935773 9.8382605867 -0.8770123488 OAC 20 0.0000000000 637 35 OAC LPO11 -3.1462875037 8.7143292206 -1.3714546902 OAC 20 0.0000000000 638 35 OAC LPO12 -2.7264114235 9.1347132241 -1.0892096630 OAC 20 0.0000000000 639 35 OAC LPO21 -2.7363249722 10.2090830841 -1.5590423579 OAC 20 0.0000000000 @@ -656,7 +656,7 @@ 650 36 OAC O2 1.6495076414 -3.7149079569 8.2842676759 OAC 21 0.0000000000 651 36 OAC DO2 1.7266377271 -4.0601778109 8.4924296109 OAC 21 0.0000000000 652 36 OAC H 1.5269297851 -2.9772401233 7.6680032549 OAC 21 0.0000000000 - 653 36 OAC HO2 1.4458442720 -3.1030845594 8.8112175505 OAC 21 0.0000000000 + 653 36 OAC HO1 1.4458442720 -3.1030845594 8.8112175505 OAC 21 0.0000000000 654 36 OAC LPO11 1.3610587739 -2.3299425880 7.7519422975 OAC 21 0.0000000000 655 36 OAC LPO12 1.3690385641 -2.6045749715 8.3495996119 OAC 21 0.0000000000 656 36 OAC LPO21 1.7252810053 -4.0207761954 8.4365930449 OAC 21 0.0000000000 @@ -673,7 +673,7 @@ 667 37 OAC O2 0.7732778868 2.4648623021 0.2622975431 OAC 22 0.0000000000 668 37 OAC DO2 0.5988177413 2.7249853437 0.3970755674 OAC 22 0.0000000000 669 37 OAC H 1.5734388558 1.9704441223 0.0293724742 OAC 22 0.0000000000 - 670 37 OAC HO2 0.5119166117 1.6751563025 0.2266435855 OAC 22 0.0000000000 + 670 37 OAC HO1 0.5119166117 1.6751563025 0.2266435855 OAC 22 0.0000000000 671 37 OAC LPO11 1.7300716866 1.2955686604 -0.0919174735 OAC 22 0.0000000000 672 37 OAC LPO12 1.0857196810 1.3450014808 0.0307519104 OAC 22 0.0000000000 673 37 OAC LPO21 0.5584272700 2.7277530279 0.3473132989 OAC 22 0.0000000000 @@ -690,7 +690,7 @@ 684 38 OAC O2 4.5497008988 6.7133726660 -6.5402803061 OAC 23 0.0000000000 685 38 OAC DO2 4.2826108304 6.7272728850 -6.3075437903 OAC 23 0.0000000000 686 38 OAC H 5.4399761988 6.5557068859 -6.8888665828 OAC 23 0.0000000000 - 687 38 OAC HO2 4.4848645487 6.9553622068 -7.3296382626 OAC 23 0.0000000000 + 687 38 OAC HO1 4.4848645487 6.9553622068 -7.3296382626 OAC 23 0.0000000000 688 38 OAC LPO11 5.7528706656 6.6552530496 -7.5082988443 OAC 23 0.0000000000 689 38 OAC LPO12 5.1228454755 6.8360123638 -7.5637534989 OAC 23 0.0000000000 690 38 OAC LPO21 4.2837721913 6.7517666054 -6.3159862403 OAC 23 0.0000000000 @@ -707,7 +707,7 @@ 701 39 OAC O2 7.0347917817 -3.4679843771 5.3568720619 OAC 24 0.0000000000 702 39 OAC DO2 6.9111737215 -3.2798502199 5.0475675074 OAC 24 0.0000000000 703 39 OAC H 7.2790336051 -4.1383500735 6.0125524452 OAC 24 0.0000000000 - 704 39 OAC HO2 7.3899041655 -3.0245955062 5.9549295684 OAC 24 0.0000000000 + 704 39 OAC HO1 7.3899041655 -3.0245955062 5.9549295684 OAC 24 0.0000000000 705 39 OAC LPO11 7.6059389208 -4.1457133537 6.6040970849 OAC 24 0.0000000000 706 39 OAC LPO12 7.5583043349 -3.5297257833 6.3783291776 OAC 24 0.0000000000 707 39 OAC LPO21 6.8969786462 -3.3088459855 5.0772607030 OAC 24 0.0000000000 @@ -724,7 +724,7 @@ 718 40 OAC O2 -4.1812586330 4.6824305378 -5.5608738523 OAC 25 0.0000000000 719 40 OAC DO2 -4.2352928964 5.0077633332 -5.3828457741 OAC 25 0.0000000000 720 40 OAC H -3.8859153104 3.9769008518 -6.1558202232 OAC 25 0.0000000000 - 721 40 OAC HO2 -4.6116270040 4.0290554248 -5.3340168988 OAC 25 0.0000000000 + 721 40 OAC HO1 -4.6116270040 4.0290554248 -5.3340168988 OAC 25 0.0000000000 722 40 OAC LPO11 -4.0835511281 3.4243784719 -6.3689088232 OAC 25 0.0000000000 723 40 OAC LPO12 -4.3858745211 3.6357191936 -5.8242836732 OAC 25 0.0000000000 724 40 OAC LPO21 -4.2255709791 4.9892394435 -5.3983785865 OAC 25 0.0000000000 @@ -1441,7 +1441,7 @@ 1435 76 HOAC O2 -7.6306662786 -6.6186132559 3.6940771091 HOAC 1 0.0000000000 1436 76 HOAC DO2 -7.4586610969 -6.4907529669 3.5309035502 HOAC 1 0.0000000000 1437 76 HOAC H -8.4613321787 -6.9689983250 4.0493030457 HOAC 1 0.0000000000 - 1438 76 HOAC HO2 -7.8835151448 -5.8188336357 2.9671268100 HOAC 1 0.0000000000 + 1438 76 HOAC HO1 -7.8835151448 -5.8188336357 2.9671268100 HOAC 1 0.0000000000 1439 76 HOAC LPO11 -8.5179813475 -5.9971735619 3.1319115044 HOAC 1 0.0000000000 1440 76 HOAC LPO12 -8.9909221710 -6.2821605723 3.3664317173 HOAC 1 0.0000000000 1441 76 HOAC LPO21 -7.5026248993 -6.3720416526 3.9069335152 HOAC 1 0.0000000000 @@ -1458,7 +1458,7 @@ 1452 77 HOAC O2 5.7427089282 -10.7716670072 -4.6406989876 HOAC 2 0.0000000000 1453 77 HOAC DO2 5.5176396591 -10.8175728967 -4.4787094717 HOAC 2 0.0000000000 1454 77 HOAC H 6.6962622955 -10.7949262888 -4.8114502155 HOAC 2 0.0000000000 - 1455 77 HOAC HO2 5.6669610127 -11.0201023574 -3.5825083330 HOAC 2 0.0000000000 + 1455 77 HOAC HO1 5.6669610127 -11.0201023574 -3.5825083330 HOAC 2 0.0000000000 1456 77 HOAC LPO11 6.3506352025 -11.0810345073 -3.5410201205 HOAC 2 0.0000000000 1457 77 HOAC LPO12 6.9166150089 -11.0853597650 -3.7398630227 HOAC 2 0.0000000000 1458 77 HOAC LPO21 5.6491276046 -10.4535689135 -4.5286448104 HOAC 2 0.0000000000 @@ -1475,7 +1475,7 @@ 1469 78 HOAC O2 -10.8885737490 6.0051805462 -8.9505878984 HOAC 3 0.0000000000 1470 78 HOAC DO2 -10.7590760512 6.2474947503 -8.7580922690 HOAC 3 0.0000000000 1471 78 HOAC H -10.9027625897 5.2552486331 -8.3371045628 HOAC 3 0.0000000000 - 1472 78 HOAC HO2 -10.9644209161 6.6776132447 -7.9629245002 HOAC 3 0.0000000000 + 1472 78 HOAC HO1 -10.9644209161 6.6776132447 -7.9629245002 HOAC 3 0.0000000000 1473 78 HOAC LPO11 -11.0213517760 6.1588256246 -7.4897178058 HOAC 3 0.0000000000 1474 78 HOAC LPO12 -10.8521608710 5.6089668251 -7.3196587361 HOAC 3 0.0000000000 1475 78 HOAC LPO21 -10.6561703603 6.2387752675 -8.8325956483 HOAC 3 0.0000000000 @@ -1492,7 +1492,7 @@ 1486 79 HOAC O2 -1.9680796693 -10.4002634103 -0.1071415881 HOAC 4 0.0000000000 1487 79 HOAC DO2 -1.7232672938 -10.5449938494 -0.0027876646 HOAC 4 0.0000000000 1488 79 HOAC H -2.6021334871 -9.6678736944 -0.1304237877 HOAC 4 0.0000000000 - 1489 79 HOAC HO2 -1.3634410786 -10.2891002655 0.8068907860 HOAC 4 0.0000000000 + 1489 79 HOAC HO1 -1.3634410786 -10.2891002655 0.8068907860 HOAC 4 0.0000000000 1490 79 HOAC LPO11 -1.7462010179 -9.7333791749 0.9059905403 HOAC 4 0.0000000000 1491 79 HOAC LPO12 -2.1693871962 -9.3157284153 0.8261679222 HOAC 4 0.0000000000 1492 79 HOAC LPO21 -2.0859828882 -10.6402753951 0.1186748818 HOAC 4 0.0000000000 @@ -1509,7 +1509,7 @@ 1503 80 HOAC O2 7.9523200987 -7.4332720819 0.5550017239 HOAC 5 0.0000000000 1504 80 HOAC DO2 7.9538437012 -7.5106924483 0.7800085858 HOAC 5 0.0000000000 1505 80 HOAC H 7.7817228385 -7.5329736861 -0.3936379153 HOAC 5 0.0000000000 - 1506 80 HOAC HO2 7.7916760329 -8.4436368512 0.9418988070 HOAC 5 0.0000000000 + 1506 80 HOAC HO1 7.7916760329 -8.4436368512 0.9418988070 HOAC 5 0.0000000000 1507 80 HOAC LPO11 7.6594614140 -8.6764083408 0.3063810379 HOAC 5 0.0000000000 1508 80 HOAC LPO12 7.5923476818 -8.6322418229 -0.2881233056 HOAC 5 0.0000000000 1509 80 HOAC LPO21 8.2740018580 -7.5482323629 0.6311921405 HOAC 5 0.0000000000 @@ -1526,7 +1526,7 @@ 1520 81 HOAC O2 0.9375327270 6.3223667855 4.3062370301 HOAC 6 0.0000000000 1521 81 HOAC DO2 0.6898257617 6.3249978797 4.3759550013 HOAC 6 0.0000000000 1522 81 HOAC H 1.6387212296 6.2195549101 3.6453850027 HOAC 6 0.0000000000 - 1523 81 HOAC HO2 0.1127798490 5.7282231665 3.8939058124 HOAC 6 0.0000000000 + 1523 81 HOAC HO1 0.1127798490 5.7282231665 3.8939058124 HOAC 6 0.0000000000 1524 81 HOAC LPO11 0.5017679621 5.5813728118 3.3437115419 HOAC 6 0.0000000000 1525 81 HOAC LPO12 0.9476931786 5.6684450371 2.9519724990 HOAC 6 0.0000000000 1526 81 HOAC LPO21 1.0323856720 6.1663160042 4.6048187986 HOAC 6 0.0000000000 @@ -1543,7 +1543,7 @@ 1537 82 HOAC O2 -3.6886868296 -6.3005488277 11.0468513653 HOAC 7 0.0000000000 1538 82 HOAC DO2 -3.4970831255 -5.7880466711 10.7861941804 HOAC 7 0.0000000000 1539 82 HOAC H -3.5983734985 -7.2429038413 10.8400385714 HOAC 7 0.0000000000 - 1540 82 HOAC HO2 -2.6344121404 -6.0110986199 10.7979021416 HOAC 7 0.0000000000 + 1540 82 HOAC HO1 -2.6344121404 -6.0110986199 10.7979021416 HOAC 7 0.0000000000 1541 82 HOAC LPO11 -2.9434679517 -6.4866321279 10.2687210622 HOAC 7 0.0000000000 1542 82 HOAC LPO12 -3.2002875481 -6.2835954672 9.7660182094 HOAC 7 0.0000000000 1543 82 HOAC LPO21 -3.3394458444 -6.2814314968 11.0339959410 HOAC 7 0.0000000000 @@ -1560,7 +1560,7 @@ 1554 83 HOAC O2 -7.0678123404 2.1733237096 -0.9614415117 HOAC 8 0.0000000000 1555 83 HOAC DO2 -7.2183526911 2.4060175751 -0.9016918630 HOAC 8 0.0000000000 1556 83 HOAC H -6.2489466291 1.6553653093 -0.9496498814 HOAC 8 0.0000000000 - 1557 83 HOAC HO2 -6.7186700257 3.2100584060 -0.9183072415 HOAC 8 0.0000000000 + 1557 83 HOAC HO1 -6.7186700257 3.2100584060 -0.9183072415 HOAC 8 0.0000000000 1558 83 HOAC LPO11 -6.0702214442 2.9844056019 -0.8980107671 HOAC 8 0.0000000000 1559 83 HOAC LPO12 -5.6246639972 2.5837595084 -0.8688282705 HOAC 8 0.0000000000 1560 83 HOAC LPO21 -7.1582668659 2.2451240461 -1.2918392879 HOAC 8 0.0000000000 @@ -1577,7 +1577,7 @@ 1571 84 HOAC O2 -8.8439550298 -4.8991666479 -1.2346672102 HOAC 9 0.0000000000 1572 84 HOAC DO2 -8.6387240143 -5.0896643970 -1.1796497626 HOAC 9 0.0000000000 1573 84 HOAC H -9.5704189220 -4.3026987556 -0.9992160104 HOAC 9 0.0000000000 - 1574 84 HOAC HO2 -8.1477721881 -4.8260481024 -0.3842822234 HOAC 9 0.0000000000 + 1574 84 HOAC HO1 -8.1477721881 -4.8260481024 -0.3842822234 HOAC 9 0.0000000000 1575 84 HOAC LPO11 -8.6044323885 -4.4099240945 -0.0869057779 HOAC 9 0.0000000000 1576 84 HOAC LPO12 -9.1331460488 -4.1443539931 0.0122140259 HOAC 9 0.0000000000 1577 84 HOAC LPO21 -8.8015816399 -5.1399248765 -0.9841877276 HOAC 9 0.0000000000 @@ -1594,7 +1594,7 @@ 1588 85 HOAC O2 3.6461220813 -1.0130992748 -10.2670434441 HOAC 10 0.0000000000 1589 85 HOAC DO2 3.9178407499 -0.8627798213 -10.5611422183 HOAC 10 0.0000000000 1590 85 HOAC H 3.5821272795 -1.6434663593 -9.5338974798 HOAC 10 0.0000000000 - 1591 85 HOAC HO2 4.4694570794 -0.3617937276 -10.0230103951 HOAC 10 0.0000000000 + 1591 85 HOAC HO1 4.4694570794 -0.3617937276 -10.0230103951 HOAC 10 0.0000000000 1592 85 HOAC LPO11 4.2456660707 -0.6079519856 -9.4114554112 HOAC 10 0.0000000000 1593 85 HOAC LPO12 4.2969154873 -0.9871790478 -8.9494481803 HOAC 10 0.0000000000 1594 85 HOAC LPO21 3.9827648789 -1.0282651593 -10.3616035983 HOAC 10 0.0000000000 @@ -1611,7 +1611,7 @@ 1605 86 HOAC O2 -10.4602346055 -10.3321153449 -1.5933478707 HOAC 11 0.0000000000 1606 86 HOAC DO2 -10.4145534563 -10.4978064534 -1.3964704080 HOAC 11 0.0000000000 1607 86 HOAC H -10.6555378282 -9.4964516560 -2.0433299262 HOAC 11 0.0000000000 - 1608 86 HOAC HO2 -10.5881339351 -10.0697684273 -0.5363168932 HOAC 11 0.0000000000 + 1608 86 HOAC HO1 -10.5881339351 -10.0697684273 -0.5363168932 HOAC 11 0.0000000000 1609 86 HOAC LPO11 -10.8107676832 -9.4362868127 -0.7125886501 HOAC 11 0.0000000000 1610 86 HOAC LPO12 -10.8228625063 -8.9566100921 -1.0726640698 HOAC 11 0.0000000000 1611 86 HOAC LPO21 -10.7186133900 -10.5609838697 -1.6513099454 HOAC 11 0.0000000000 @@ -1628,7 +1628,7 @@ 1622 87 HOAC O2 10.2319402467 4.7028563849 6.0444347996 HOAC 12 0.0000000000 1623 87 HOAC DO2 10.2099877481 5.0354426695 5.8826131359 HOAC 12 0.0000000000 1624 87 HOAC H 9.6563245997 3.9407958791 5.8804487843 HOAC 12 0.0000000000 - 1625 87 HOAC HO2 10.3522858696 5.1049918459 4.9822884692 HOAC 12 0.0000000000 + 1625 87 HOAC HO1 10.3522858696 5.1049918459 4.9822884692 HOAC 12 0.0000000000 1626 87 HOAC LPO11 9.8454864351 4.6392211888 4.8019250445 HOAC 12 0.0000000000 1627 87 HOAC LPO12 9.2630271608 4.5087972678 4.8621009824 HOAC 12 0.0000000000 1628 87 HOAC LPO21 10.3064895448 4.8361697404 5.7295221904 HOAC 12 0.0000000000 @@ -1645,7 +1645,7 @@ 1639 88 HOAC O2 1.2566690311 -8.1356564325 5.7949395988 HOAC 13 0.0000000000 1640 88 HOAC DO2 1.3465746016 -7.8856584469 5.7624138426 HOAC 13 0.0000000000 1641 88 HOAC H 1.3413887675 -9.0990034433 5.8561450171 HOAC 13 0.0000000000 - 1642 88 HOAC HO2 2.2975198670 -7.7934432145 5.7712613591 HOAC 13 0.0000000000 + 1642 88 HOAC HO1 2.2975198670 -7.7934432145 5.7712613591 HOAC 13 0.0000000000 1643 88 HOAC LPO11 2.5136536809 -8.4456841673 5.8185679124 HOAC 13 0.0000000000 1644 88 HOAC LPO12 2.4629047971 -9.0331889203 5.9288088521 HOAC 13 0.0000000000 1645 88 HOAC LPO21 1.1722536457 -8.0445776265 5.4677107892 HOAC 13 0.0000000000 @@ -1662,7 +1662,7 @@ 1656 89 HOAC O2 9.1996026356 -10.0537095848 7.2778157859 HOAC 14 0.0000000000 1657 89 HOAC DO2 9.5821543932 -10.4548240873 7.6898055115 HOAC 14 0.0000000000 1658 89 HOAC H 9.3284561506 -9.1415842633 6.9771745218 HOAC 14 0.0000000000 - 1659 89 HOAC HO2 9.6729737990 -10.0350353228 8.4306048507 HOAC 14 0.0000000000 + 1659 89 HOAC HO1 9.6729737990 -10.0350353228 8.4306048507 HOAC 14 0.0000000000 1660 89 HOAC LPO11 9.4740151538 -9.2968023942 8.2381422064 HOAC 14 0.0000000000 1661 89 HOAC LPO12 9.8770273606 -8.9496910154 7.9606801356 HOAC 14 0.0000000000 1662 89 HOAC LPO21 8.9168607993 -10.1686852086 7.1065333876 HOAC 14 0.0000000000 @@ -1679,7 +1679,7 @@ 1673 90 HOAC O2 -4.9438217273 3.7476866101 2.4715365667 HOAC 15 0.0000000000 1674 90 HOAC DO2 -4.7197372031 3.8415971307 2.3898729092 HOAC 15 0.0000000000 1675 90 HOAC H -5.5557804416 3.4432601526 3.1584077804 HOAC 15 0.0000000000 - 1676 90 HOAC HO2 -3.9672082340 3.6991072714 2.9698171629 HOAC 15 0.0000000000 + 1676 90 HOAC HO1 -3.9672082340 3.6991072714 2.9698171629 HOAC 15 0.0000000000 1677 90 HOAC LPO11 -4.2692458820 3.4629054516 3.5422382224 HOAC 15 0.0000000000 1678 90 HOAC LPO12 -4.7292450462 3.3311760234 3.9040924411 HOAC 15 0.0000000000 1679 90 HOAC LPO21 -4.8550653302 3.4801113757 2.2641099631 HOAC 15 0.0000000000 @@ -1696,7 +1696,7 @@ 1690 91 HOAC O2 4.4012893739 -3.6114771557 -6.0891210340 HOAC 16 0.0000000000 1691 91 HOAC DO2 4.3001721423 -3.3638962629 -6.0315535667 HOAC 16 0.0000000000 1692 91 HOAC H 4.4434933381 -4.5776614508 -6.0285592183 HOAC 16 0.0000000000 - 1693 91 HOAC HO2 3.3306031296 -3.4028923903 -6.0792328167 HOAC 16 0.0000000000 + 1693 91 HOAC HO1 3.3306031296 -3.4028923903 -6.0792328167 HOAC 16 0.0000000000 1694 91 HOAC LPO11 3.2010338486 -4.0749766496 -6.0165277468 HOAC 16 0.0000000000 1695 91 HOAC LPO12 3.3276542769 -4.6596118508 -5.9711482641 HOAC 16 0.0000000000 1696 91 HOAC LPO21 4.3513172317 -3.4736710345 -5.7712967775 HOAC 16 0.0000000000 @@ -1713,7 +1713,7 @@ 1707 92 HOAC O2 7.3276743566 3.5412685696 -1.1363255007 HOAC 17 0.0000000000 1708 92 HOAC DO2 7.5693014753 3.5149274047 -1.0754891050 HOAC 17 0.0000000000 1709 92 HOAC H 6.3851336467 3.3330789468 -1.2213848404 HOAC 17 0.0000000000 - 1710 92 HOAC HO2 7.8249657789 2.6268862533 -0.7533991171 HOAC 17 0.0000000000 + 1710 92 HOAC HO1 7.8249657789 2.6268862533 -0.7533991171 HOAC 17 0.0000000000 1711 92 HOAC LPO11 7.2018898536 2.3566282248 -0.8054254611 HOAC 17 0.0000000000 1712 92 HOAC LPO12 6.6107088938 2.3034206483 -0.8923988794 HOAC 17 0.0000000000 1713 92 HOAC LPO21 7.5019246856 3.4279988242 -1.4179401091 HOAC 17 0.0000000000 @@ -1730,7 +1730,7 @@ 1724 93 HOAC O2 -0.7753460695 -0.9667969441 9.7820603420 HOAC 18 0.0000000000 1725 93 HOAC DO2 -1.0108643775 -0.9530523091 9.7055174818 HOAC 18 0.0000000000 1726 93 HOAC H -0.0226619042 -1.3299937259 10.2724842864 HOAC 18 0.0000000000 - 1727 93 HOAC HO2 -1.5850952575 -1.6736235710 9.9826745351 HOAC 18 0.0000000000 + 1727 93 HOAC HO1 -1.5850952575 -1.6736235710 9.9826745351 HOAC 18 0.0000000000 1728 93 HOAC LPO11 -1.1371831961 -2.0693968680 10.3207423160 HOAC 18 0.0000000000 1729 93 HOAC LPO12 -0.6016140252 -2.2605249605 10.5118602490 HOAC 18 0.0000000000 1730 93 HOAC LPO21 -0.8927164048 -0.6779155346 9.9410312062 HOAC 18 0.0000000000 @@ -1747,7 +1747,7 @@ 1741 94 HOAC O2 -8.7597859868 -8.3889605233 -7.1099302670 HOAC 19 0.0000000000 1742 94 HOAC DO2 -8.9129382913 -8.5531461435 -7.1226752336 HOAC 19 0.0000000000 1743 94 HOAC H -8.4396681163 -7.4906706746 -7.2818630942 HOAC 19 0.0000000000 - 1744 94 HOAC HO2 -9.8137089755 -8.3993629061 -7.4176597497 HOAC 19 0.0000000000 + 1744 94 HOAC HO1 -9.8137089755 -8.3993629061 -7.4176597497 HOAC 19 0.0000000000 1745 94 HOAC LPO11 -9.7203385988 -7.7507652053 -7.6152376093 HOAC 19 0.0000000000 1746 94 HOAC LPO12 -9.4396940679 -7.2286835521 -7.7077564914 HOAC 19 0.0000000000 1747 94 HOAC LPO21 -8.7681955192 -8.5723442964 -7.4079230044 HOAC 19 0.0000000000 @@ -1764,7 +1764,7 @@ 1758 95 HOAC O2 -9.8481377466 3.8307236134 10.5957389310 HOAC 20 0.0000000000 1759 95 HOAC DO2 -10.0672838311 3.4756614982 10.4179800536 HOAC 20 0.0000000000 1760 95 HOAC H -10.4099743389 4.5982881237 10.7805235814 HOAC 20 0.0000000000 - 1761 95 HOAC HO2 -10.7155738783 3.0591485081 10.9682717397 HOAC 20 0.0000000000 + 1761 95 HOAC HO1 -10.7155738783 3.0591485081 10.9682717397 HOAC 20 0.0000000000 1762 95 HOAC LPO11 -10.9346091480 3.5350884855 10.5477643093 HOAC 20 0.0000000000 1763 95 HOAC LPO12 -11.1292559203 3.8876539169 10.1031289537 HOAC 20 0.0000000000 1764 95 HOAC LPO21 -10.0821172776 3.5714056012 10.6182721882 HOAC 20 0.0000000000 @@ -1781,7 +1781,7 @@ 1775 96 HOAC O2 -2.6996859377 9.7260579100 8.8964149852 HOAC 21 0.0000000000 1776 96 HOAC DO2 -2.5343890305 9.8332135387 8.7257919596 HOAC 21 0.0000000000 1777 96 HOAC H -3.0488748022 9.0685205576 9.5166349200 HOAC 21 0.0000000000 - 1778 96 HOAC HO2 -1.6953357610 9.3534810484 8.6677406263 HOAC 21 0.0000000000 + 1778 96 HOAC HO1 -1.6953357610 9.3534810484 8.6677406263 HOAC 21 0.0000000000 1779 96 HOAC LPO11 -1.7894465721 8.8504244535 9.1261507179 HOAC 21 0.0000000000 1780 96 HOAC LPO12 -2.0875808412 8.5115753414 9.5213564689 HOAC 21 0.0000000000 1781 96 HOAC LPO21 -2.7656533168 9.6278872136 8.5670051808 HOAC 21 0.0000000000 @@ -1798,7 +1798,7 @@ 1792 97 HOAC O2 8.2281730408 -1.6017604184 -7.7842526545 HOAC 22 0.0000000000 1793 97 HOAC DO2 7.9825995641 -1.6534198527 -7.7507548013 HOAC 22 0.0000000000 1794 97 HOAC H 9.0767199484 -1.2061719752 -7.5343748253 HOAC 22 0.0000000000 - 1795 97 HOAC HO2 7.4576876623 -1.1011337789 -7.1757920537 HOAC 22 0.0000000000 + 1795 97 HOAC HO1 7.4576876623 -1.1011337789 -7.1757920537 HOAC 22 0.0000000000 1796 97 HOAC LPO11 7.9796541620 -0.7554176523 -6.9046032404 HOAC 22 0.0000000000 1797 97 HOAC LPO12 8.5387690169 -0.5630401167 -6.8032532941 HOAC 22 0.0000000000 1798 97 HOAC LPO21 8.0704888514 -1.4043614074 -8.0264701743 HOAC 22 0.0000000000 @@ -1815,7 +1815,7 @@ 1809 98 HOAC O2 -1.5145100731 7.6691111588 -10.1027767614 HOAC 23 0.0000000000 1810 98 HOAC DO2 -1.2784389487 7.7112254510 -10.2725440394 HOAC 23 0.0000000000 1811 98 HOAC H -2.0938939588 7.7876979405 -9.3351749843 HOAC 23 0.0000000000 - 1812 98 HOAC HO2 -0.7323545474 8.4128126121 -9.9419715426 HOAC 23 0.0000000000 + 1812 98 HOAC HO1 -0.7323545474 8.4128126121 -9.9419715426 HOAC 23 0.0000000000 1813 98 HOAC LPO11 -1.0396693000 8.6159453771 -9.3620894078 HOAC 23 0.0000000000 1814 98 HOAC LPO12 -1.4590755590 8.6269899614 -8.9332925376 HOAC 23 0.0000000000 1815 98 HOAC LPO21 -1.2581590151 7.4437970303 -10.0252030636 HOAC 23 0.0000000000 @@ -1832,7 +1832,7 @@ 1826 99 HOAC O2 -9.4721056037 2.5585711208 -2.8219291125 HOAC 24 0.0000000000 1827 99 HOAC DO2 -9.4621148346 2.3266325824 -2.7595851665 HOAC 24 0.0000000000 1828 99 HOAC H -9.9958631821 3.3544384931 -2.9986609011 HOAC 24 0.0000000000 - 1829 99 HOAC HO2 -10.2016525756 1.8788056439 -2.3642848629 HOAC 24 0.0000000000 + 1829 99 HOAC HO1 -10.2016525756 1.8788056439 -2.3642848629 HOAC 24 0.0000000000 1830 99 HOAC LPO11 -10.6959662438 2.3575803106 -2.4174876151 HOAC 24 0.0000000000 1831 99 HOAC LPO12 -10.9179790468 2.8975203606 -2.5555651535 HOAC 24 0.0000000000 1832 99 HOAC LPO21 -9.5008475232 2.3360514269 -3.0905531768 HOAC 24 0.0000000000 @@ -1849,7 +1849,7 @@ 1843 100 HOAC O2 4.4134581913 -5.0912398752 10.0642133929 HOAC 25 0.0000000000 1844 100 HOAC DO2 4.0300012311 -5.0739044875 10.1640241305 HOAC 25 0.0000000000 1845 100 HOAC H 5.0611632390 -4.8982584293 9.3698090920 HOAC 25 0.0000000000 - 1846 100 HOAC HO2 2.5860764377 -5.1507284355 10.2841687800 HOAC 25 0.0000000000 + 1846 100 HOAC HO1 2.5860764377 -5.1507284355 10.2841687800 HOAC 25 0.0000000000 1847 100 HOAC LPO11 2.3681371972 -4.5166791568 10.4498099797 HOAC 25 0.0000000000 1848 100 HOAC LPO12 2.4261695541 -3.9238576271 10.5211207669 HOAC 25 0.0000000000 1849 100 HOAC LPO21 4.6822283373 -5.1716112605 10.2735051726 HOAC 25 0.0000000000 @@ -1866,7 +1866,7 @@ 1860 101 HOAC O2 5.4034795316 10.2871182029 9.2307021899 HOAC 26 0.0000000000 1861 101 HOAC DO2 5.6728387151 10.2108317516 9.1294638519 HOAC 26 0.0000000000 1862 101 HOAC H 4.7738121301 10.6224278579 9.8864821837 HOAC 26 0.0000000000 - 1863 101 HOAC HO2 6.3911566239 10.2199746464 9.7544745846 HOAC 26 0.0000000000 + 1863 101 HOAC HO1 6.3911566239 10.2199746464 9.7544745846 HOAC 26 0.0000000000 1864 101 HOAC LPO11 6.0371415093 10.4042988803 10.3000899869 HOAC 26 0.0000000000 1865 101 HOAC LPO12 5.6566127735 10.6577819871 10.6884642195 HOAC 26 0.0000000000 1866 101 HOAC LPO21 5.3579846945 9.9432061881 9.1842829496 HOAC 26 0.0000000000 @@ -1883,7 +1883,7 @@ 1877 102 HOAC O2 -10.0874580413 -1.4521153457 5.3826958540 HOAC 27 0.0000000000 1878 102 HOAC DO2 -10.3591595467 -1.9906439730 5.4011564537 HOAC 27 0.0000000000 1879 102 HOAC H -10.2395898786 -0.7499742678 4.7324537365 HOAC 27 0.0000000000 - 1880 102 HOAC HO2 -10.7769050176 -2.0846095378 6.3532979866 HOAC 27 0.0000000000 + 1880 102 HOAC HO1 -10.7769050176 -2.0846095378 6.3532979866 HOAC 27 0.0000000000 1881 102 HOAC LPO11 -10.8067242762 -1.8266132267 5.6732738054 HOAC 27 0.0000000000 1882 102 HOAC LPO12 -11.2278197351 -1.7779238102 5.2487760974 HOAC 27 0.0000000000 1883 102 HOAC LPO21 -10.1973448768 -1.3131594259 5.6845503483 HOAC 27 0.0000000000 @@ -1900,7 +1900,7 @@ 1894 103 HOAC O2 3.5588891837 -9.1273967589 -2.9354631820 HOAC 28 0.0000000000 1895 103 HOAC DO2 3.6107013508 -8.9131731256 -3.0753608394 HOAC 28 0.0000000000 1896 103 HOAC H 2.9980627887 -9.8209496173 -2.5567559238 HOAC 28 0.0000000000 - 1897 103 HOAC HO2 3.0227257902 -8.8661086512 -3.8463602440 HOAC 28 0.0000000000 + 1897 103 HOAC HO1 3.0227257902 -8.8661086512 -3.8463602440 HOAC 28 0.0000000000 1898 103 HOAC LPO11 2.5656364863 -9.3762873015 -3.7465754506 HOAC 28 0.0000000000 1899 103 HOAC LPO12 2.2930973775 -9.7991240498 -3.4197393031 HOAC 28 0.0000000000 1900 103 HOAC LPO21 3.4207676310 -8.8126828434 -2.8692998383 HOAC 28 0.0000000000 @@ -1917,7 +1917,7 @@ 1911 104 HOAC O2 -3.4597479106 5.9190615327 5.9779159030 HOAC 29 0.0000000000 1912 104 HOAC DO2 -3.6078238544 5.9392196142 6.1711993419 HOAC 29 0.0000000000 1913 104 HOAC H -3.0646798300 5.4340919383 5.2378573213 HOAC 29 0.0000000000 - 1914 104 HOAC HO2 -3.8358698308 5.1412288286 6.6598800692 HOAC 29 0.0000000000 + 1914 104 HOAC HO1 -3.8358698308 5.1412288286 6.6598800692 HOAC 29 0.0000000000 1915 104 HOAC LPO11 -3.6245615077 4.6778449981 6.2009209038 HOAC 29 0.0000000000 1916 104 HOAC LPO12 -3.3945668438 4.4664599871 5.6887596201 HOAC 29 0.0000000000 1917 104 HOAC LPO21 -3.2140974777 5.9950232973 6.2153725835 HOAC 29 0.0000000000 @@ -1934,7 +1934,7 @@ 1928 105 HOAC O2 10.6455238207 9.1354941630 9.2885643267 HOAC 30 0.0000000000 1929 105 HOAC DO2 10.5264758771 8.6225781581 9.0033985455 HOAC 30 0.0000000000 1930 105 HOAC H 10.8388925625 9.6606547834 8.4975043712 HOAC 30 0.0000000000 - 1931 105 HOAC HO2 10.9522687038 7.6264147604 8.7700614142 HOAC 30 0.0000000000 + 1931 105 HOAC HO1 10.9522687038 7.6264147604 8.7700614142 HOAC 30 0.0000000000 1932 105 HOAC LPO11 10.3114906474 7.9506494945 8.4977266750 HOAC 30 0.0000000000 1933 105 HOAC LPO12 10.2080772270 8.0506396153 7.9153196103 HOAC 30 0.0000000000 1934 105 HOAC LPO21 10.4125318400 9.3138443165 9.4793677850 HOAC 30 0.0000000000 @@ -1951,7 +1951,7 @@ 1945 106 HOAC O2 4.0703444969 -9.6197800993 -9.4729407136 HOAC 31 0.0000000000 1946 106 HOAC DO2 4.4996219905 -9.9208341072 -9.3994330057 HOAC 31 0.0000000000 1947 106 HOAC H 3.3910180759 -9.9550523930 -10.0771501997 HOAC 31 0.0000000000 - 1948 106 HOAC HO2 4.9786671368 -10.1833774746 -10.1333171370 HOAC 31 0.0000000000 + 1948 106 HOAC HO1 4.9786671368 -10.1833774746 -10.1333171370 HOAC 31 0.0000000000 1949 106 HOAC LPO11 4.3433847089 -10.5602303815 -10.1219921802 HOAC 31 0.0000000000 1950 106 HOAC LPO12 4.1480598949 -11.0265185392 -9.7990155248 HOAC 31 0.0000000000 1951 106 HOAC LPO21 3.8933038320 -9.3280784671 -9.3950513002 HOAC 31 0.0000000000 @@ -1968,7 +1968,7 @@ 1962 107 HOAC O2 3.3674778736 -10.1603346499 10.1537421034 HOAC 32 0.0000000000 1963 107 HOAC DO2 3.8218002668 -10.5915146970 10.0798286178 HOAC 32 0.0000000000 1964 107 HOAC H 2.8975577551 -9.3881427123 10.5028204528 HOAC 32 0.0000000000 - 1965 107 HOAC HO2 4.4182950329 -9.9207635647 10.5017104637 HOAC 32 0.0000000000 + 1965 107 HOAC HO1 4.4182950329 -9.9207635647 10.5017104637 HOAC 32 0.0000000000 1966 107 HOAC LPO11 4.1558415112 -9.1909535215 10.2241191397 HOAC 32 0.0000000000 1967 107 HOAC LPO12 3.9377280376 -8.8599775384 10.6744209942 HOAC 32 0.0000000000 1968 107 HOAC LPO21 3.7108808172 -10.0931836007 10.1618139653 HOAC 32 0.0000000000 @@ -1985,7 +1985,7 @@ 1979 108 HOAC O2 -9.9406502674 -8.0149637136 1.9766044616 HOAC 33 0.0000000000 1980 108 HOAC DO2 -10.1874184681 -8.1157480303 2.0003432501 HOAC 33 0.0000000000 1981 108 HOAC H -8.9770367579 -8.0719668884 2.0612250410 HOAC 33 0.0000000000 - 1982 108 HOAC HO2 -10.2896152090 -8.8696283575 2.5741875335 HOAC 33 0.0000000000 + 1982 108 HOAC HO1 -10.2896152090 -8.8696283575 2.5741875335 HOAC 33 0.0000000000 1983 108 HOAC LPO11 -9.6387452784 -9.0251977648 2.7391364799 HOAC 33 0.0000000000 1984 108 HOAC LPO12 -9.0425631045 -9.0233626576 2.6723997070 HOAC 33 0.0000000000 1985 108 HOAC LPO21 -10.0621936414 -7.7519728803 2.1729791795 HOAC 33 0.0000000000 @@ -2002,7 +2002,7 @@ 1996 109 HOAC O2 -5.0085876420 -2.6176759910 -9.5750338275 HOAC 34 0.0000000000 1997 109 HOAC DO2 -5.1571688582 -2.5145893682 -9.3985254165 HOAC 34 0.0000000000 1998 109 HOAC H -4.6828546676 -3.3119581436 -10.1673439846 HOAC 34 0.0000000000 - 1999 109 HOAC HO2 -6.0650316413 -2.8476575385 -9.3383056234 HOAC 34 0.0000000000 + 1999 109 HOAC HO1 -6.0650316413 -2.8476575385 -9.3383056234 HOAC 34 0.0000000000 2000 109 HOAC LPO11 -5.9600401230 -3.3508245576 -9.7827325553 HOAC 34 0.0000000000 2001 109 HOAC LPO12 -5.7160602987 -3.7020965266 -10.2034131918 HOAC 34 0.0000000000 2002 109 HOAC LPO21 -4.8711895184 -2.6571988856 -9.2555659943 HOAC 34 0.0000000000 @@ -2019,7 +2019,7 @@ 2013 110 HOAC O2 7.9858827375 9.4173716559 6.0859482438 HOAC 35 0.0000000000 2014 110 HOAC DO2 7.6513906213 9.4894344747 6.0231279720 HOAC 35 0.0000000000 2015 110 HOAC H 8.6827895525 9.1583207341 5.4645188338 HOAC 35 0.0000000000 - 2016 110 HOAC HO2 7.4518360927 10.2170908366 5.4842902499 HOAC 35 0.0000000000 + 2016 110 HOAC HO1 7.4518360927 10.2170908366 5.4842902499 HOAC 35 0.0000000000 2017 110 HOAC LPO11 7.8625355115 10.0525724321 4.9403602937 HOAC 35 0.0000000000 2018 110 HOAC LPO12 8.0682203057 9.6371795845 4.5595284457 HOAC 35 0.0000000000 2019 110 HOAC LPO21 7.7667828988 9.6323264416 5.9177528192 HOAC 35 0.0000000000 @@ -2036,7 +2036,7 @@ 2030 111 H2OAC O2 10.6323196069 4.8112965663 0.7591969421 H2OAC 1 0.0000000000 2031 111 H2OAC DO2 10.5734340884 5.1503455206 0.6699863164 H2OAC 1 0.0000000000 2032 111 H2OAC H 10.8019753035 3.8755630708 0.5732378868 H2OAC 1 0.0000000000 - 2033 111 H2OAC HO2 10.9033275758 5.4717216512 -0.3568324082 H2OAC 1 0.0000000000 + 2033 111 H2OAC HO1 10.9033275758 5.4717216512 -0.3568324082 H2OAC 1 0.0000000000 2034 111 H2OAC LPO11 10.9019670520 4.8030085083 -0.4137503896 H2OAC 1 0.0000000000 2035 111 H2OAC LPO12 10.8443961099 4.2185567448 -0.5361925052 H2OAC 1 0.0000000000 2036 111 H2OAC LPO21 10.3937775641 4.9204167729 0.5274848917 H2OAC 1 0.0000000000 @@ -2053,7 +2053,7 @@ 2047 112 H2OAC O2 5.6289662745 -0.0124365580 5.3044971691 H2OAC 2 0.0000000000 2048 112 H2OAC DO2 5.8210032345 -0.2720178263 5.0055958130 H2OAC 2 0.0000000000 2049 112 H2OAC H 5.7618721347 -0.0295225313 6.2641872765 H2OAC 2 0.0000000000 - 2050 112 H2OAC HO2 6.7951310925 -0.5140768758 4.8024532124 H2OAC 2 0.0000000000 + 2050 112 H2OAC HO1 6.7951310925 -0.5140768758 4.8024532124 H2OAC 2 0.0000000000 2051 112 H2OAC LPO11 6.7909349371 -0.2839342286 5.5050136048 H2OAC 2 0.0000000000 2052 112 H2OAC LPO12 6.7941848021 -0.5748372072 6.0296613383 H2OAC 2 0.0000000000 2053 112 H2OAC LPO21 5.8876113314 -0.1993223676 5.1607041628 H2OAC 2 0.0000000000 @@ -2070,7 +2070,7 @@ 2064 113 H2OAC O2 9.9575751263 -7.8980176251 -6.2191076363 H2OAC 3 0.0000000000 2065 113 H2OAC DO2 10.2901049777 -8.0172661608 -6.5237518993 H2OAC 3 0.0000000000 2066 113 H2OAC H 9.8414872487 -6.9601539764 -6.0048732287 H2OAC 3 0.0000000000 - 2067 113 H2OAC HO2 10.5670627542 -7.9364675926 -7.4373538162 H2OAC 3 0.0000000000 + 2067 113 H2OAC HO1 10.5670627542 -7.9364675926 -7.4373538162 H2OAC 3 0.0000000000 2068 113 H2OAC LPO11 10.0608245044 -7.3893408695 -7.2457534121 H2OAC 3 0.0000000000 2069 113 H2OAC LPO12 10.2155279867 -6.8250272786 -7.1134380593 H2OAC 3 0.0000000000 2070 113 H2OAC LPO21 10.1871195646 -7.9222100209 -6.4822123281 H2OAC 3 0.0000000000 @@ -2087,7 +2087,7 @@ 2081 114 H2OAC O2 0.2154635220 5.0710631946 -2.1008264076 H2OAC 4 0.0000000000 2082 114 H2OAC DO2 0.3441253527 4.7500713695 -1.8026107090 H2OAC 4 0.0000000000 2083 114 H2OAC H 0.9127369669 5.6152321563 -2.4966178733 H2OAC 4 0.0000000000 - 2084 114 H2OAC HO2 0.7340187513 3.8333213149 -1.8865691325 H2OAC 4 0.0000000000 + 2084 114 H2OAC HO1 0.7340187513 3.8333213149 -1.8865691325 H2OAC 4 0.0000000000 2085 114 H2OAC LPO11 1.0247129261 4.2923796101 -2.3897759299 H2OAC 4 0.0000000000 2086 114 H2OAC LPO12 1.5308990853 4.6142227198 -2.3988827311 H2OAC 4 0.0000000000 2087 114 H2OAC LPO21 0.3664585596 4.7910551126 -1.9548950106 H2OAC 4 0.0000000000 @@ -2104,7 +2104,7 @@ 2098 115 H2OAC O2 6.3696825566 2.5318661062 -7.8216322595 H2OAC 5 0.0000000000 2099 115 H2OAC DO2 6.1898487301 2.3393181311 -8.2131189568 H2OAC 5 0.0000000000 2100 115 H2OAC H 6.1919017769 3.4213775483 -7.4808619717 H2OAC 5 0.0000000000 - 2101 115 H2OAC HO2 5.3020096925 2.0366336666 -8.5395762027 H2OAC 5 0.0000000000 + 2101 115 H2OAC HO1 5.3020096925 2.0366336666 -8.5395762027 H2OAC 5 0.0000000000 2102 115 H2OAC LPO11 5.3488212313 2.6203274794 -8.0528112909 H2OAC 5 0.0000000000 2103 115 H2OAC LPO12 5.2777094742 3.1994529944 -8.1922641672 H2OAC 5 0.0000000000 2104 115 H2OAC LPO21 6.1123506927 2.4617892296 -8.0482807610 H2OAC 5 0.0000000000 @@ -2121,7 +2121,7 @@ 2115 116 H2OAC O2 -7.9997519700 6.2248467989 -9.6434865598 H2OAC 6 0.0000000000 2116 116 H2OAC DO2 -7.7101942619 6.2499088445 -9.9129751984 H2OAC 6 0.0000000000 2117 116 H2OAC H -8.3799734904 6.8825934251 -9.0420200425 H2OAC 6 0.0000000000 - 2118 116 H2OAC HO2 -7.4786733462 6.8758150843 -10.6930768589 H2OAC 6 0.0000000000 + 2118 116 H2OAC HO1 -7.4786733462 6.8758150843 -10.6930768589 H2OAC 6 0.0000000000 2119 116 H2OAC LPO11 -7.8901988432 7.2234616796 -10.2362496829 H2OAC 6 0.0000000000 2120 116 H2OAC LPO12 -7.9067365714 7.6368486421 -9.8018212405 H2OAC 6 0.0000000000 2121 116 H2OAC LPO21 -7.7263043044 6.3729469544 -9.8040876749 H2OAC 6 0.0000000000 @@ -2138,7 +2138,7 @@ 2132 117 H2OAC O2 9.2262408042 7.2742244920 2.1494843665 H2OAC 7 0.0000000000 2133 117 H2OAC DO2 9.4983392902 7.2501021322 2.4071292944 H2OAC 7 0.0000000000 2134 117 H2OAC H 8.8021854808 6.5506960749 1.6640518654 H2OAC 7 0.0000000000 - 2135 117 H2OAC HO2 9.7606197093 6.7311149513 3.2663164234 H2OAC 7 0.0000000000 + 2135 117 H2OAC HO1 9.7606197093 6.7311149513 3.2663164234 H2OAC 7 0.0000000000 2136 117 H2OAC LPO11 9.3294010617 6.3295813328 2.8635911938 H2OAC 7 0.0000000000 2137 117 H2OAC LPO12 9.3306097708 5.8614375665 2.4884508175 H2OAC 7 0.0000000000 2138 117 H2OAC LPO21 9.4627494779 7.1321375286 2.3648327867 H2OAC 7 0.0000000000 @@ -2155,7 +2155,7 @@ 2149 118 H2OAC O2 6.3929115469 2.2338545561 1.3298860975 H2OAC 8 0.0000000000 2150 118 H2OAC DO2 6.7028691749 2.4363484864 1.3400851320 H2OAC 8 0.0000000000 2151 118 H2OAC H 5.4296256426 2.3247075757 1.3826781066 H2OAC 8 0.0000000000 - 2152 118 H2OAC HO2 6.9614133266 3.4201812442 1.4403515603 H2OAC 8 0.0000000000 + 2152 118 H2OAC HO1 6.9614133266 3.4201812442 1.4403515603 H2OAC 8 0.0000000000 2153 118 H2OAC LPO11 6.2902293323 3.3751900994 1.4715836935 H2OAC 8 0.0000000000 2154 118 H2OAC LPO12 5.7051384033 3.4246014103 1.5945368391 H2OAC 8 0.0000000000 2155 118 H2OAC LPO21 6.5281899821 2.3343502845 1.6366439068 H2OAC 8 0.0000000000 @@ -2172,7 +2172,7 @@ 2166 119 H2OAC O2 4.6324433828 -0.2047849450 -5.4275514669 H2OAC 9 0.0000000000 2167 119 H2OAC DO2 4.6425586450 0.1159711706 -5.6027263509 H2OAC 9 0.0000000000 2168 119 H2OAC H 4.1120122687 -0.7540070621 -4.8221858568 H2OAC 9 0.0000000000 - 2169 119 H2OAC HO2 3.9173361164 0.7678387793 -5.9654083459 H2OAC 9 0.0000000000 + 2169 119 H2OAC HO1 3.9173361164 0.7678387793 -5.9654083459 H2OAC 9 0.0000000000 2170 119 H2OAC LPO11 3.6556315493 0.2579119326 -5.6012504119 H2OAC 9 0.0000000000 2171 119 H2OAC LPO12 3.3067158302 -0.0491706593 -5.2219768278 H2OAC 9 0.0000000000 2172 119 H2OAC LPO21 4.6865299842 0.1070346852 -5.2780751885 H2OAC 9 0.0000000000 @@ -2189,7 +2189,7 @@ 2183 120 H2OAC O2 -0.2389011010 -0.5635630130 -9.7629622472 H2OAC 10 0.0000000000 2184 120 H2OAC DO2 -0.2552249121 -0.9004381455 -9.7766610901 H2OAC 10 0.0000000000 2185 120 H2OAC H -0.7733151592 0.2348552665 -9.8890212241 H2OAC 10 0.0000000000 - 2186 120 H2OAC HO2 -1.0684029722 -1.6056931566 -9.7235637940 H2OAC 10 0.0000000000 + 2186 120 H2OAC HO1 -1.0684029722 -1.6056931566 -9.7235637940 H2OAC 10 0.0000000000 2187 120 H2OAC LPO11 -1.3216785189 -0.9802695182 -9.6644380723 H2OAC 10 0.0000000000 2188 120 H2OAC LPO12 -1.6332403596 -0.4756410394 -9.7548242809 H2OAC 10 0.0000000000 2189 120 H2OAC LPO21 -0.2491508283 -0.7472463750 -10.0607127561 H2OAC 10 0.0000000000 diff --git a/protex/forcefield/h2oac/small_box.psf b/protex/forcefield/h2oac/small_box.psf index a6c50779..ee6a34a0 100644 --- a/protex/forcefield/h2oac/small_box.psf +++ b/protex/forcefield/h2oac/small_box.psf @@ -319,7 +319,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 310 OAC 1 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 311 OAC 1 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 312 OAC 1 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 313 OAC 1 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 313 OAC 1 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 314 OAC 1 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 315 OAC 1 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 316 OAC 1 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -336,7 +336,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 327 OAC 2 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 328 OAC 2 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 329 OAC 2 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 330 OAC 2 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 330 OAC 2 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 331 OAC 2 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 332 OAC 2 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 333 OAC 2 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -353,7 +353,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 344 OAC 3 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 345 OAC 3 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 346 OAC 3 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 347 OAC 3 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 347 OAC 3 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 348 OAC 3 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 349 OAC 3 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 350 OAC 3 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -370,7 +370,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 361 OAC 4 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 362 OAC 4 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 363 OAC 4 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 364 OAC 4 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 364 OAC 4 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 365 OAC 4 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 366 OAC 4 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 367 OAC 4 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -387,7 +387,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 378 OAC 5 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 379 OAC 5 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 380 OAC 5 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 381 OAC 5 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 381 OAC 5 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 382 OAC 5 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 383 OAC 5 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 384 OAC 5 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -404,7 +404,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 395 OAC 6 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 396 OAC 6 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 397 OAC 6 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 398 OAC 6 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 398 OAC 6 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 399 OAC 6 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 400 OAC 6 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 401 OAC 6 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -421,7 +421,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 412 OAC 7 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 413 OAC 7 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 414 OAC 7 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 415 OAC 7 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 415 OAC 7 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 416 OAC 7 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 417 OAC 7 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 418 OAC 7 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -438,7 +438,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 429 OAC 8 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 430 OAC 8 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 431 OAC 8 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 432 OAC 8 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 432 OAC 8 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 433 OAC 8 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 434 OAC 8 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 435 OAC 8 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -455,7 +455,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 446 OAC 9 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 447 OAC 9 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 448 OAC 9 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 449 OAC 9 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 449 OAC 9 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 450 OAC 9 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 451 OAC 9 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 452 OAC 9 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -472,7 +472,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 463 OAC 10 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 464 OAC 10 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 465 OAC 10 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 466 OAC 10 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 466 OAC 10 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 467 OAC 10 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 468 OAC 10 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 469 OAC 10 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -489,7 +489,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 480 OAC 11 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 481 OAC 11 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 482 OAC 11 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 483 OAC 11 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 483 OAC 11 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 484 OAC 11 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 485 OAC 11 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 486 OAC 11 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -506,7 +506,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 497 OAC 12 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 498 OAC 12 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 499 OAC 12 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 500 OAC 12 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 500 OAC 12 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 501 OAC 12 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 502 OAC 12 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 503 OAC 12 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -523,7 +523,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 514 OAC 13 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 515 OAC 13 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 516 OAC 13 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 517 OAC 13 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 517 OAC 13 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 518 OAC 13 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 519 OAC 13 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 520 OAC 13 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -540,7 +540,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 531 OAC 14 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 532 OAC 14 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 533 OAC 14 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 534 OAC 14 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 534 OAC 14 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 535 OAC 14 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 536 OAC 14 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 537 OAC 14 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -557,7 +557,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 548 OAC 15 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 549 OAC 15 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 550 OAC 15 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 551 OAC 15 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 551 OAC 15 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 552 OAC 15 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 553 OAC 15 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 554 OAC 15 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -574,7 +574,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 565 OAC 16 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 566 OAC 16 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 567 OAC 16 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 568 OAC 16 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 568 OAC 16 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 569 OAC 16 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 570 OAC 16 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 571 OAC 16 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -591,7 +591,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 582 OAC 17 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 583 OAC 17 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 584 OAC 17 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 585 OAC 17 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 585 OAC 17 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 586 OAC 17 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 587 OAC 17 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 588 OAC 17 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -608,7 +608,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 599 OAC 18 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 600 OAC 18 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 601 OAC 18 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 602 OAC 18 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 602 OAC 18 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 603 OAC 18 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 604 OAC 18 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 605 OAC 18 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -625,7 +625,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 616 OAC 19 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 617 OAC 19 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 618 OAC 19 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 619 OAC 19 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 619 OAC 19 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 620 OAC 19 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 621 OAC 19 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 622 OAC 19 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -642,7 +642,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 633 OAC 20 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 634 OAC 20 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 635 OAC 20 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 636 OAC 20 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 636 OAC 20 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 637 OAC 20 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 638 OAC 20 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 639 OAC 20 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -659,7 +659,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 650 OAC 21 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 651 OAC 21 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 652 OAC 21 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 653 OAC 21 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 653 OAC 21 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 654 OAC 21 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 655 OAC 21 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 656 OAC 21 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -676,7 +676,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 667 OAC 22 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 668 OAC 22 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 669 OAC 22 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 670 OAC 22 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 670 OAC 22 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 671 OAC 22 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 672 OAC 22 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 673 OAC 22 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -693,7 +693,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 684 OAC 23 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 685 OAC 23 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 686 OAC 23 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 687 OAC 23 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 687 OAC 23 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 688 OAC 23 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 689 OAC 23 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 690 OAC 23 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -710,7 +710,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 701 OAC 24 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 702 OAC 24 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 703 OAC 24 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 704 OAC 24 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 704 OAC 24 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 705 OAC 24 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 706 OAC 24 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 707 OAC 24 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -727,7 +727,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 718 OAC 25 OAC O2 OD2C2A 2.05480 15.5994 0 -0.699000 2.39900 719 OAC 25 OAC DO2 DRUD -2.05180 0.400000 0 0.00000 0.00000 720 OAC 25 OAC H DUMH 0.00000 1.00800 0 0.00000 0.00000 - 721 OAC 25 OAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 721 OAC 25 OAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 722 OAC 25 OAC LPO11 LPD -0.383000 0.00000 -1 0.00000 0.00000 723 OAC 25 OAC LPO12 LPD -0.383000 0.00000 -1 0.00000 0.00000 724 OAC 25 OAC LPO21 LPD -0.383000 0.00000 -1 0.00000 0.00000 @@ -1444,7 +1444,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1435 HOAC 1 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1436 HOAC 1 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1437 HOAC 1 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1438 HOAC 1 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1438 HOAC 1 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1439 HOAC 1 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1440 HOAC 1 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1441 HOAC 1 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1461,7 +1461,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1452 HOAC 2 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1453 HOAC 2 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1454 HOAC 2 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1455 HOAC 2 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1455 HOAC 2 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1456 HOAC 2 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1457 HOAC 2 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1458 HOAC 2 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1478,7 +1478,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1469 HOAC 3 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1470 HOAC 3 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1471 HOAC 3 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1472 HOAC 3 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1472 HOAC 3 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1473 HOAC 3 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1474 HOAC 3 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1475 HOAC 3 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1495,7 +1495,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1486 HOAC 4 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1487 HOAC 4 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1488 HOAC 4 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1489 HOAC 4 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1489 HOAC 4 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1490 HOAC 4 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1491 HOAC 4 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1492 HOAC 4 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1512,7 +1512,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1503 HOAC 5 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1504 HOAC 5 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1505 HOAC 5 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1506 HOAC 5 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1506 HOAC 5 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1507 HOAC 5 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1508 HOAC 5 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1509 HOAC 5 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1529,7 +1529,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1520 HOAC 6 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1521 HOAC 6 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1522 HOAC 6 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1523 HOAC 6 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1523 HOAC 6 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1524 HOAC 6 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1525 HOAC 6 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1526 HOAC 6 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1546,7 +1546,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1537 HOAC 7 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1538 HOAC 7 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1539 HOAC 7 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1540 HOAC 7 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1540 HOAC 7 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1541 HOAC 7 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1542 HOAC 7 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1543 HOAC 7 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1563,7 +1563,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1554 HOAC 8 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1555 HOAC 8 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1556 HOAC 8 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1557 HOAC 8 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1557 HOAC 8 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1558 HOAC 8 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1559 HOAC 8 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1560 HOAC 8 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1580,7 +1580,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1571 HOAC 9 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1572 HOAC 9 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1573 HOAC 9 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1574 HOAC 9 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1574 HOAC 9 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1575 HOAC 9 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1576 HOAC 9 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1577 HOAC 9 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1597,7 +1597,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1588 HOAC 10 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1589 HOAC 10 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1590 HOAC 10 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1591 HOAC 10 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1591 HOAC 10 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1592 HOAC 10 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1593 HOAC 10 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1594 HOAC 10 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1614,7 +1614,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1605 HOAC 11 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1606 HOAC 11 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1607 HOAC 11 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1608 HOAC 11 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1608 HOAC 11 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1609 HOAC 11 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1610 HOAC 11 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1611 HOAC 11 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1631,7 +1631,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1622 HOAC 12 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1623 HOAC 12 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1624 HOAC 12 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1625 HOAC 12 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1625 HOAC 12 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1626 HOAC 12 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1627 HOAC 12 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1628 HOAC 12 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1648,7 +1648,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1639 HOAC 13 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1640 HOAC 13 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1641 HOAC 13 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1642 HOAC 13 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1642 HOAC 13 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1643 HOAC 13 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1644 HOAC 13 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1645 HOAC 13 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1665,7 +1665,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1656 HOAC 14 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1657 HOAC 14 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1658 HOAC 14 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1659 HOAC 14 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1659 HOAC 14 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1660 HOAC 14 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1661 HOAC 14 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1662 HOAC 14 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1682,7 +1682,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1673 HOAC 15 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1674 HOAC 15 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1675 HOAC 15 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1676 HOAC 15 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1676 HOAC 15 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1677 HOAC 15 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1678 HOAC 15 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1679 HOAC 15 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1699,7 +1699,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1690 HOAC 16 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1691 HOAC 16 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1692 HOAC 16 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1693 HOAC 16 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1693 HOAC 16 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1694 HOAC 16 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1695 HOAC 16 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1696 HOAC 16 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1716,7 +1716,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1707 HOAC 17 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1708 HOAC 17 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1709 HOAC 17 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1710 HOAC 17 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1710 HOAC 17 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1711 HOAC 17 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1712 HOAC 17 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1713 HOAC 17 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1733,7 +1733,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1724 HOAC 18 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1725 HOAC 18 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1726 HOAC 18 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1727 HOAC 18 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1727 HOAC 18 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1728 HOAC 18 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1729 HOAC 18 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1730 HOAC 18 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1750,7 +1750,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1741 HOAC 19 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1742 HOAC 19 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1743 HOAC 19 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1744 HOAC 19 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1744 HOAC 19 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1745 HOAC 19 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1746 HOAC 19 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1747 HOAC 19 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1767,7 +1767,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1758 HOAC 20 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1759 HOAC 20 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1760 HOAC 20 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1761 HOAC 20 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1761 HOAC 20 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1762 HOAC 20 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1763 HOAC 20 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1764 HOAC 20 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1784,7 +1784,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1775 HOAC 21 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1776 HOAC 21 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1777 HOAC 21 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1778 HOAC 21 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1778 HOAC 21 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1779 HOAC 21 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1780 HOAC 21 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1781 HOAC 21 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1801,7 +1801,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1792 HOAC 22 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1793 HOAC 22 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1794 HOAC 22 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1795 HOAC 22 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1795 HOAC 22 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1796 HOAC 22 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1797 HOAC 22 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1798 HOAC 22 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1818,7 +1818,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1809 HOAC 23 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1810 HOAC 23 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1811 HOAC 23 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1812 HOAC 23 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1812 HOAC 23 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1813 HOAC 23 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1814 HOAC 23 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1815 HOAC 23 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1835,7 +1835,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1826 HOAC 24 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1827 HOAC 24 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1828 HOAC 24 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1829 HOAC 24 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1829 HOAC 24 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1830 HOAC 24 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1831 HOAC 24 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1832 HOAC 24 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1852,7 +1852,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1843 HOAC 25 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1844 HOAC 25 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1845 HOAC 25 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1846 HOAC 25 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1846 HOAC 25 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1847 HOAC 25 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1848 HOAC 25 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1849 HOAC 25 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1869,7 +1869,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1860 HOAC 26 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1861 HOAC 26 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1862 HOAC 26 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1863 HOAC 26 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1863 HOAC 26 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1864 HOAC 26 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1865 HOAC 26 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1866 HOAC 26 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1886,7 +1886,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1877 HOAC 27 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1878 HOAC 27 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1879 HOAC 27 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1880 HOAC 27 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1880 HOAC 27 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1881 HOAC 27 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1882 HOAC 27 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1883 HOAC 27 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1903,7 +1903,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1894 HOAC 28 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1895 HOAC 28 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1896 HOAC 28 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1897 HOAC 28 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1897 HOAC 28 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1898 HOAC 28 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1899 HOAC 28 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1900 HOAC 28 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1920,7 +1920,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1911 HOAC 29 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1912 HOAC 29 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1913 HOAC 29 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1914 HOAC 29 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1914 HOAC 29 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1915 HOAC 29 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1916 HOAC 29 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1917 HOAC 29 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1937,7 +1937,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1928 HOAC 30 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1929 HOAC 30 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1930 HOAC 30 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1931 HOAC 30 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1931 HOAC 30 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1932 HOAC 30 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1933 HOAC 30 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1934 HOAC 30 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1954,7 +1954,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1945 HOAC 31 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1946 HOAC 31 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1947 HOAC 31 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1948 HOAC 31 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1948 HOAC 31 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1949 HOAC 31 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1950 HOAC 31 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1951 HOAC 31 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1971,7 +1971,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1962 HOAC 32 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1963 HOAC 32 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1964 HOAC 32 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1965 HOAC 32 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1965 HOAC 32 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1966 HOAC 32 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1967 HOAC 32 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1968 HOAC 32 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -1988,7 +1988,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1979 HOAC 33 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1980 HOAC 33 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1981 HOAC 33 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1982 HOAC 33 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1982 HOAC 33 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 1983 HOAC 33 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 1984 HOAC 33 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 1985 HOAC 33 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -2005,7 +2005,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 1996 HOAC 34 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 1997 HOAC 34 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 1998 HOAC 34 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 1999 HOAC 34 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1999 HOAC 34 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 2000 HOAC 34 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 2001 HOAC 34 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 2002 HOAC 34 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -2022,7 +2022,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 2013 HOAC 35 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 2014 HOAC 35 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 2015 HOAC 35 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 - 2016 HOAC 35 HOAC HO2 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 2016 HOAC 35 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 2017 HOAC 35 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 2018 HOAC 35 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 2019 HOAC 35 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 @@ -2039,7 +2039,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 2030 H2OAC 1 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 2031 H2OAC 1 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 2032 H2OAC 1 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 - 2033 H2OAC 1 H2OAC HO2 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2033 H2OAC 1 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 2034 H2OAC 1 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 2035 H2OAC 1 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 2036 H2OAC 1 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 @@ -2056,7 +2056,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 2047 H2OAC 2 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 2048 H2OAC 2 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 2049 H2OAC 2 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 - 2050 H2OAC 2 H2OAC HO2 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2050 H2OAC 2 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 2051 H2OAC 2 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 2052 H2OAC 2 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 2053 H2OAC 2 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 @@ -2073,7 +2073,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 2064 H2OAC 3 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 2065 H2OAC 3 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 2066 H2OAC 3 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 - 2067 H2OAC 3 H2OAC HO2 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2067 H2OAC 3 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 2068 H2OAC 3 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 2069 H2OAC 3 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 2070 H2OAC 3 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 @@ -2090,7 +2090,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 2081 H2OAC 4 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 2082 H2OAC 4 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 2083 H2OAC 4 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 - 2084 H2OAC 4 H2OAC HO2 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2084 H2OAC 4 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 2085 H2OAC 4 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 2086 H2OAC 4 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 2087 H2OAC 4 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 @@ -2107,7 +2107,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 2098 H2OAC 5 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 2099 H2OAC 5 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 2100 H2OAC 5 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 - 2101 H2OAC 5 H2OAC HO2 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2101 H2OAC 5 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 2102 H2OAC 5 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 2103 H2OAC 5 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 2104 H2OAC 5 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 @@ -2124,7 +2124,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 2115 H2OAC 6 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 2116 H2OAC 6 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 2117 H2OAC 6 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 - 2118 H2OAC 6 H2OAC HO2 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2118 H2OAC 6 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 2119 H2OAC 6 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 2120 H2OAC 6 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 2121 H2OAC 6 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 @@ -2141,7 +2141,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 2132 H2OAC 7 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 2133 H2OAC 7 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 2134 H2OAC 7 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 - 2135 H2OAC 7 H2OAC HO2 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2135 H2OAC 7 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 2136 H2OAC 7 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 2137 H2OAC 7 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 2138 H2OAC 7 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 @@ -2158,7 +2158,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 2149 H2OAC 8 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 2150 H2OAC 8 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 2151 H2OAC 8 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 - 2152 H2OAC 8 H2OAC HO2 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2152 H2OAC 8 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 2153 H2OAC 8 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 2154 H2OAC 8 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 2155 H2OAC 8 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 @@ -2175,7 +2175,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 2166 H2OAC 9 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 2167 H2OAC 9 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 2168 H2OAC 9 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 - 2169 H2OAC 9 H2OAC HO2 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2169 H2OAC 9 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 2170 H2OAC 9 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 2171 H2OAC 9 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 2172 H2OAC 9 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 @@ -2192,7 +2192,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR 2183 H2OAC 10 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 2184 H2OAC 10 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 2185 H2OAC 10 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 - 2186 H2OAC 10 H2OAC HO2 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2186 H2OAC 10 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 2187 H2OAC 10 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 2188 H2OAC 10 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 2189 H2OAC 10 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 diff --git a/protex/forcefield/toppar/h2oac_d.str b/protex/forcefield/toppar/h2oac_d.str index c6eb070f..5b5e0bfb 100644 --- a/protex/forcefield/toppar/h2oac_d.str +++ b/protex/forcefield/toppar/h2oac_d.str @@ -20,11 +20,11 @@ AUTO ANGL DIHE DRUD !types like OAC, charges not checked, alpha,thole o just averaged from HOAC, c not touched from hoac RESI H2OAC 1.000 ! protonated acetic acid ! -! H1 O1-HO2 +! H1 O1-HO1 ! \ // ! H2-C2--C1 ! / \ -! H3 O2-HO1 +! H3 O2-H GROUP ATOM C1 CD2O2A 0.980 ALPHA -1.207 THOLE 0.708 ATOM C2 CD33A -0.276 ALPHA -2.114 THOLE 0.750 @@ -34,7 +34,7 @@ ATOM H3 HDA3A 0.092 ATOM O1 OD2C2A 0.000 ALPHA -1.100 THOLE 1.332 ATOM O2 OD2C2A 0.000 ALPHA -1.100 THOLE 1.332 ATOM H HDP1A 0.370 -ATOM HO2 HDP1A 0.370 +ATOM HO1 HDP1A 0.370 ATOM LPO11 LPD -0.180 ATOM LPO12 LPD -0.180 ATOM LPO21 LPD -0.180 @@ -48,7 +48,7 @@ BOND C2 H1 BOND C2 H2 BOND C2 H3 BOND O2 H -BOND O1 HO2 +BOND O1 HO1 BOND O1 LPO11 BOND O1 LPO12 BOND O2 LPO21 diff --git a/protex/forcefield/toppar/hoac_d_dummy.str b/protex/forcefield/toppar/hoac_d_dummy.str index 2b51e9d7..b2ac8c04 100644 --- a/protex/forcefield/toppar/hoac_d_dummy.str +++ b/protex/forcefield/toppar/hoac_d_dummy.str @@ -20,11 +20,11 @@ AUTO ANGL DIHE DRUD !copied from drude model, dort ACEH (acetic acid) vorhanden RESI HOAC 0.000 ! acetic acid ! -! H1 O1-HO2 +! H1 O1-HO1(DUM) ! \ // ! H2-C2--C1 ! / \ -! H3 O2-HO1 +! H3 O2-H GROUP ATOM C1 CD2O3A 0.858 ALPHA -1.207 THOLE 0.708 ATOM C2 CD33C -0.300 ALPHA -2.114 THOLE 0.750 @@ -34,7 +34,7 @@ ATOM H3 HDA3A 0.092 ATOM O1 OD2C3A 0.000 ALPHA -0.922 THOLE 1.539 ATOM O2 OD31F 0.000 ALPHA -1.280 THOLE 1.124 ATOM H HDP1A 0.374 -ATOM HO2 DUMH 0.000 !dummy H for pt +ATOM HO1 DUMH 0.000 !dummy H for pt ATOM LPO11 LPD -0.319 ATOM LPO12 LPD -0.319 ATOM LPO21 LPD -0.285 @@ -48,7 +48,7 @@ BOND C2 H1 BOND C2 H2 BOND C2 H3 BOND O2 H -BOND O1 HO2 +BOND O1 HO1 BOND O1 LPO11 BOND O1 LPO12 BOND O2 LPO21 diff --git a/protex/forcefield/toppar/oac_d_dummy2.str b/protex/forcefield/toppar/oac_d_dummy2.str index 08f5cb66..f57dba3b 100644 --- a/protex/forcefield/toppar/oac_d_dummy2.str +++ b/protex/forcefield/toppar/oac_d_dummy2.str @@ -15,11 +15,11 @@ AUTO ANGL DIHE DRUD RESI OAC -1.000 ! acetate, Harder, Sep 09 ! Topologies copied from /site/raid9/florian/im1h_oac_500/drude_toppar/toppar_drude_model_2013f.str ! -! H1 O1-HO2 +! H1 O1-HO1(DUM) ! \ // ! H2--C2--C1 (-1) ! / \ -! H3 O2-H +! H3 O2-H(DUM) GROUP ATOM C1 CD2O2A 0.708 ALPHA -1.016 THOLE 0.899 ATOM C2 CD33A -0.194 ALPHA -1.681 THOLE 1.414 @@ -29,7 +29,7 @@ ATOM H3 HDA3A 0.004 ATOM O1 OD2C2A 0.003 ALPHA -0.699 THOLE 2.399 ATOM O2 OD2C2A 0.003 ALPHA -0.699 THOLE 2.399 ATOM H DUMH 0.000 ! dummy H for proton transfer -ATOM HO2 DUMH 0.000 ! dummy H for proton transfer +ATOM HO1 DUMH 0.000 ! dummy H for proton transfer ATOM LPO11 LPD -0.383 ATOM LPO12 LPD -0.383 ATOM LPO21 LPD -0.383 @@ -42,7 +42,7 @@ BOND C2 H1 BOND C2 H2 BOND C2 H3 BOND O2 H -BOND O1 HO2 +BOND O1 HO1 BOND O1 LPO11 BOND O1 LPO12 BOND O2 LPO21 diff --git a/protex/residue.py b/protex/residue.py index feba6c90..9cfcd34c 100644 --- a/protex/residue.py +++ b/protex/residue.py @@ -1,3 +1,5 @@ +from __future__ import annotations + import itertools from collections import deque @@ -56,8 +58,9 @@ def __init__( system, parameters, pair_12_13_exclusion_list, - has_equivalent_atoms, - modes + # has_equivalent_atoms, + # modes, + states, ) -> None: self.residue = residue self.original_name = residue.name @@ -78,12 +81,14 @@ def __init__( # self.original_name: has_equivalent_atoms[0], # self.alternativ_name: has_equivalent_atoms[1], # } - self.has_equivalent_atoms = has_equivalent_atoms - self.modes = modes + # self.has_equivalent_atoms = has_equivalent_atoms + # self.modes = modes + self.states = states self.equivalent_atom_pos_in_list: int = None self.used_equivalent_atom: bool = False + self.used_atom: str | None = None - def __str__(self)->str: + def __str__(self) -> str: """Return the description of the current residue. Returns @@ -94,8 +99,27 @@ def __str__(self)->str: return f"Residue {self.current_name}, {self.residue}" @property - def is_acceptor(self) -> bool: - """Determine if current molecule is an acceptor. + def update_name(self): + assert self.used_atom is not None + + def _get_shift(mode): + if mode == "acceptor": + return 1 + if mode == "donor": + return -1 + + # check posiotion in ordered names and then decide if go to left (= less H -> donated), or right ->more H + name = self.current_name + atom_name = self.used_atom + current_pos = self.ordered_names.index(name) + mode = self.get_mode_for(atom_name) + new_name = self.ordered_names[current_pos + _get_shift(mode)] + self.current_name = new_name + + self.used_atom = None + + def is_acceptor(self, atom_name) -> bool: + """Determine if given atom_name for current molecule is an acceptor. Returns ------- @@ -103,10 +127,12 @@ def is_acceptor(self) -> bool: True if the current resname is an acceptor (can accept a H from another residue) False otherwise """ - return self.modes[self.current_name] in ["acceptor", "both"] + for atom in self.states[self.current_name]["atoms"]: + if atom["name"] == atom_name: + return atom["mode"] == "acceptor" + return False - @property - def is_donor(self) -> bool: + def is_donor(self, atom_name) -> bool: """Determine if current molecule is a donor. Returns @@ -115,9 +141,12 @@ def is_donor(self) -> bool: True if the current resname is a donor (can give a H to another residue) False otherwise """ - return self.modes[self.current_name] in ["donor", "both"] + for atom in self.states[self.current_name]["atoms"]: + if atom["name"] == atom_name: + return atom["mode"] == "donor" + return False - def get_mode(self) -> str: + def get_mode_for(self, atom_name) -> str: """Return the mode of the current resname. Returns @@ -125,7 +154,9 @@ def get_mode(self) -> str: str The mode """ - return self.modes[self.current_name] + for atom in self.states[self.current_name]["atoms"]: + if atom["name"] == atom_name: + return atom["mode"] @property def has_equivalent_atom(self) -> bool: @@ -190,7 +221,9 @@ def update( parms = self._get_DrudeForce_parameters_at_lambda(lamb) self._set_DrudeForce_parameters(parms) else: - raise RuntimeWarning("Force name {force_name=} is not covered, no updates will happen on this one!") + raise RuntimeWarning( + "Force name {force_name=} is not covered, no updates will happen on this one!" + ) def _set_NonbondedForce_parameters(self, parms): parms_nonb = deque(parms[0]) @@ -364,9 +397,10 @@ def _get_NonbondedForce_parameters_at_lambda(self, lamb: float) -> list[list[int for old_idx, old_parm in enumerate(self.parameters[current_name][force_name]): idx1, idx2 = old_parm[0], old_parm[1] for new_idx, new_parm in enumerate(self.parameters[new_name][force_name]): - if { - new_parm[0] - new_parms_offset, new_parm[1] - new_parms_offset - } == {idx1 - old_parms_offset, idx2 - old_parms_offset}: + if {new_parm[0] - new_parms_offset, new_parm[1] - new_parms_offset} == { + idx1 - old_parms_offset, + idx2 - old_parms_offset, + }: if old_idx != new_idx: raise RuntimeError( "Odering of Nonbonded Exception parameters is different between the two topologies." @@ -434,9 +468,10 @@ def _get_HarmonicBondForce_parameters_at_lambda(self, lamb): for old_idx, old_parm in enumerate(self.parameters[old_name][force_name]): idx1, idx2 = old_parm[0], old_parm[1] for new_idx, new_parm in enumerate(self.parameters[new_name][force_name]): - if { - new_parm[0] - new_parms_offset, new_parm[1] - new_parms_offset - } == {idx1 - old_parms_offset, idx2 - old_parms_offset}: + if {new_parm[0] - new_parms_offset, new_parm[1] - new_parms_offset} == { + idx1 - old_parms_offset, + idx2 - old_parms_offset, + }: if old_idx != new_idx: raise RuntimeError( "Odering of bond parameters is different between the two topologies.\n" @@ -480,13 +515,13 @@ def _get_HarmonicAngleForce_parameters_at_lambda(self, lamb): idx1, idx2, idx3 = old_parm[0], old_parm[1], old_parm[2] for new_idx, new_parm in enumerate(self.parameters[new_name][force_name]): if { - new_parm[0] - new_parms_offset, - new_parm[1] - new_parms_offset, - new_parm[2] - new_parms_offset, + new_parm[0] - new_parms_offset, + new_parm[1] - new_parms_offset, + new_parm[2] - new_parms_offset, } == { - idx1 - old_parms_offset, - idx2 - old_parms_offset, - idx3 - old_parms_offset, + idx1 - old_parms_offset, + idx2 - old_parms_offset, + idx3 - old_parms_offset, }: if old_idx != new_idx: raise RuntimeError( @@ -558,10 +593,10 @@ def _get_PeriodicTorsionForce_parameters_at_lambda(self, lamb): self.parameters[new_name][force_name] ): if { - new_parm[0] - new_parms_offset, - new_parm[1] - new_parms_offset, - new_parm[2] - new_parms_offset, - new_parm[3] - new_parms_offset, + new_parm[0] - new_parms_offset, + new_parm[1] - new_parms_offset, + new_parm[2] - new_parms_offset, + new_parm[3] - new_parms_offset, } == {idx1, idx2, idx3, idx4}: if old_idx != new_idx: raise RuntimeError( @@ -579,11 +614,11 @@ def _get_PeriodicTorsionForce_parameters_at_lambda(self, lamb): self.parameters[new_name][force_name] ): if { - new_parm[0] - new_parms_offset, - new_parm[1] - new_parms_offset, - new_parm[2] - new_parms_offset, - new_parm[3] - new_parms_offset, - new_parm[4], + new_parm[0] - new_parms_offset, + new_parm[1] - new_parms_offset, + new_parm[2] - new_parms_offset, + new_parm[3] - new_parms_offset, + new_parm[4], } == {idx1, idx2, idx3, idx4, idx5}: if old_idx != new_idx: raise RuntimeError( @@ -630,15 +665,15 @@ def _get_CustomTorsionForce_parameters_at_lambda(self, lamb): idx1, idx2, idx3, idx4 = old_parm[0], old_parm[1], old_parm[2], old_parm[3] for new_idx, new_parm in enumerate(self.parameters[new_name][force_name]): if { - new_parm[0] - new_parms_offset, - new_parm[1] - new_parms_offset, - new_parm[2] - new_parms_offset, - new_parm[3] - new_parms_offset, + new_parm[0] - new_parms_offset, + new_parm[1] - new_parms_offset, + new_parm[2] - new_parms_offset, + new_parm[3] - new_parms_offset, } == { - idx1 - old_parms_offset, - idx2 - old_parms_offset, - idx3 - old_parms_offset, - idx4 - old_parms_offset, + idx1 - old_parms_offset, + idx2 - old_parms_offset, + idx3 - old_parms_offset, + idx4 - old_parms_offset, }: if old_idx != new_idx: raise RuntimeError( @@ -684,9 +719,10 @@ def _get_DrudeForce_parameters_at_lambda(self, lamb): for old_idx, old_parm in enumerate(self.parameters[old_name][force_name]): idx1, idx2 = old_parm[0], old_parm[1] for new_idx, new_parm in enumerate(self.parameters[new_name][force_name]): - if { - new_parm[0] - new_parms_offset, new_parm[1] - new_parms_offset - } == {idx1 - old_parms_offset, idx2 - old_parms_offset}: + if {new_parm[0] - new_parms_offset, new_parm[1] - new_parms_offset} == { + idx1 - old_parms_offset, + idx2 - old_parms_offset, + }: if old_idx != new_idx: raise RuntimeError( "Odering of bond parameters is different between the two topologies." @@ -730,9 +766,10 @@ def _get_DrudeForce_parameters_at_lambda(self, lamb): for old_idx, old_parm in enumerate(self.parameters[old_name][force_name]): idx1, idx2 = old_parm[0], old_parm[1] for new_idx, new_parm in enumerate(self.parameters[new_name][force_name]): - if { - new_parm[0] - new_parms_offset, new_parm[1] - new_parms_offset - } == {idx1 - old_parms_offset, idx2 - old_parms_offset}: + if {new_parm[0] - new_parms_offset, new_parm[1] - new_parms_offset} == { + idx1 - old_parms_offset, + idx2 - old_parms_offset, + }: if old_idx != new_idx: raise RuntimeError( "Odering of bond parameters is different between the two topologies." @@ -791,53 +828,80 @@ def current_charge(self) -> int: return np.round(charge, 3) -def update_names(residue1: Residue, residue2: Residue) -> None: - """Change the current name of the two given residues to the respective new ones after the update. + +def is_allowed_mode_combination(mode1: str, mode2: str) -> bool: + """Determine if the two modes are once acceptor and once donor. Parameters ---------- - residue1 : Residue - Residue instance which was part of a transfer - residue2 : Residue - Residue instance which was part of a transfer + mode1 : str + first mode, either 'donor' or 'acceptor' + mode2 : str + second mode, either 'donor' or 'acceptor' + + Returns + ------- + bool + True if once acceptor once donor, false otherwise """ - def _used_as(mode1, mode2): - if mode1 == "both" and mode2 == "both": - # well.. anything is possible now, we just use the first as donor and the second as acceptor - # TODO: we shoud check which atom was part? or sth like that????? - return ("donor", "acceptor") - if mode1 == "both": - if mode2 == "acceptor": - return ("donor", mode2) - elif mode2 == "donor": - return ("acceptor", mode2) - elif mode2 == "both": - if mode1 == "acceptor": - return (mode1, "donor") - elif mode1 == "donor": - return (mode1, "acceptor") - else: - return (mode1, mode2) - - def _get_shift(mode): - if mode == "acceptor": - return 1 - if mode == "donor": - return -1 - - # check posiotion in ordered names and then decide if go to left (= less H -> donated), or right ->more H - name1 = residue1.current_name - current_pos1 = residue1.ordered_names.index(name1) - mode1 = residue1.get_mode() - - name2 = residue2.current_name - current_pos2 = residue2.ordered_names.index(name2) - mode2 = residue2.get_mode() - - acutal_mode1, actual_mode2 = _used_as(mode1, mode2) - - new_name1 = residue1.ordered_names[current_pos1+_get_shift(acutal_mode1)] - residue1.current_name = new_name1 - - new_name2 = residue2.ordered_names[current_pos2+_get_shift(actual_mode2)] - residue2.current_name = new_name2 + if mode1 == "acceptor" and mode2 == "donor": + return True + elif mode1 == "donor" and mode2 == "acceptor": + return True + else: + return False + + +# def update_names(residue1: Residue, residue2: Residue) -> None: +# """Change the current name of the two given residues to the respective new ones after the update. + +# Parameters +# ---------- +# residue1 : Residue +# Residue instance which was part of a transfer +# residue2 : Residue +# Residue instance which was part of a transfer +# """ + +# def _used_as(mode1, mode2): +# if mode1 == "both" and mode2 == "both": +# # well.. anything is possible now, we just use the first as donor and the second as acceptor +# # TODO: we shoud check which atom was part? or sth like that????? +# return ("donor", "acceptor") +# if mode1 == "both": +# if mode2 == "acceptor": +# return ("donor", mode2) +# elif mode2 == "donor": +# return ("acceptor", mode2) +# elif mode2 == "both": +# if mode1 == "acceptor": +# return (mode1, "donor") +# elif mode1 == "donor": +# return (mode1, "acceptor") +# else: +# return (mode1, mode2) + +# def _get_shift(mode): +# if mode == "acceptor": +# return 1 +# if mode == "donor": +# return -1 + +# # check posiotion in ordered names and then decide if go to left (= less H -> donated), or right ->more H +# name1 = residue1.current_name +# atom_name1 = residue1.used_atom +# current_pos1 = residue1.ordered_names.index(name1) +# mode1 = residue1.get_mode_for(atom_name1) + +# name2 = residue2.current_name +# atom_name2 = residue2.used_atom +# current_pos2 = residue2.ordered_names.index(name2) +# mode2 = residue2.get_mode_for(atom_name2) + +# # acutal_mode1, actual_mode2 = _used_as(mode1, mode2) + +# new_name1 = residue1.ordered_names[current_pos1 + _get_shift(mode1)] +# residue1.current_name = new_name1 + +# new_name2 = residue2.ordered_names[current_pos2 + _get_shift(mode2)] +# residue2.current_name = new_name2 diff --git a/protex/system.py b/protex/system.py index fbf4be9b..abaa2f1b 100644 --- a/protex/system.py +++ b/protex/system.py @@ -90,29 +90,51 @@ def __init__( self, states: list[dict[str, dict[str, str]]], allowed_updates: dict[frozenset[str], dict[str, float]], + legacy_mode: bool = True, ) -> None: # store names in variables, in case syntax for states dict changes self._atom_name: str = "atom_name" self._equivalent_atom: str = "equivalent_atom" self.__states = states - self.pairs: list[list[str]] = [list(i.keys()) for i in states] - self.states: dict[str, dict[str, str]] = dict( + self.legacy_mode: bool = legacy_mode + self.pairs: list[list[str]] = [list(i.keys()) for i in states] # same + self.states: dict[str, dict[str, str]] | dict[ + str, dict[str, list[dict[str, str]]] + ] = dict( # different ChainMap(*states) ) # first check that names are unique? - self._set_mode() - self.names: list[str] = list( + # self._set_mode() + self.names: list[str] = list( # same itertools.chain(*self.pairs) ) # also what about duplicates - self.ordered_names: list[tuple[str]] = self._setup_ordered_names() + self.ordered_names: list[ + tuple[str] + ] = self._setup_ordered_names() # TODO, needed? self.allowed_updates: dict[frozenset[str], dict[str, float]] = allowed_updates self.overall_max_distance: float = max( [value["r_max"] for value in self.allowed_updates.values()] ) + def get_states(self): + assert not self.legacy_mode + return self.__states + + def get_all_states_for(self, resname: str): + # return all info correpsonding to one pair tuple, i.e all for oac,hoac,h2oac + current_states = {} + # print(self.pairs) + for pair in self.pairs: + # print(pair) + if resname in pair: + for name in pair: + current_states[name] = self.states[name] + return current_states + raise RuntimeError("Resname {resname} not found. Typo?") + def _setup_ordered_names(self) -> list[tuple[str]]: - #from low H to many H - #TODO: implement + # from low H to many H + # TODO: implement return [("IM1", "IM1H"), ("OAC", "HOAC", "H2OAC")] def get_ordered_names_for(self, resname: str) -> tuple[str]: @@ -133,6 +155,7 @@ def get_ordered_names_for(self, resname: str) -> tuple[str]: return tup return RuntimeError(f"Resname {resname} not found in the present names.") + # needed? def _set_mode(self): allowed_modes = ["acceptor", "donor", "both"] for name, value in self.states.items(): @@ -169,8 +192,8 @@ def dump(self, fname: str) -> None: with open(fname, "wb") as outp: pickle.dump(self, outp, pickle.HIGHEST_PROTOCOL) - def get_mode_for(self, resname: str) -> str: - """Get the mode for the given residue. + def get_mode_for(self, resname: str, atom_name: str) -> str: + """Get the mode for the given residue and atom name. Parameters ---------- @@ -182,7 +205,31 @@ def get_mode_for(self, resname: str) -> str: str The mode of the given resname """ - return self.states[resname]["mode"] + assert not self.legacy_mode # only in not legacy available + + for atom in self.states[resname]["atoms"]: + if atom["name"] == atom_name: + return atom["mode"] + return RuntimeError("There was a problem.") + + def get_modes_for(self, resname: str) -> list[tuple[str]]: + """Get the modes for the given residue. + + Parameters + ---------- + resname : str + The resname + + Returns + ------- + list[tuple[str]] + Tuple of atom name and mode for all different names defined in this resname + """ + assert not self.legacy_mode # only in not legacy available + modes = [] + for atom in self.states[resname]["atoms"]: + modes.append((atom["name"], atom["mode"])) + return modes def get_atom_name_for(self, resname: str) -> str: """Get the atom name for a specific residue. @@ -197,10 +244,31 @@ def get_atom_name_for(self, resname: str) -> str: str The atom name """ + assert self.legacy_mode + return self.states[resname][self._atom_name] - def has_equivalent_atom(self, resname: str) -> bool: - """Checks if a given residue has an equivalent atom defined. + def get_atom_names_for(self, resname: str) -> str: + """Get the atom names for a specific residue. + + Parameters + ---------- + resname : str + The residue name + + Returns + ------- + str + The atom name + """ + assert not self.legacy_mode + names = [] + for atom in self.states[resname]["atoms"]: + names.append(atom["name"]) + return names + + def has_equivalent_atom(self, resname: str, atom_name: str | None = None) -> bool: + """Check if a given residue has an equivalent atom defined. Parameters ---------- @@ -212,9 +280,21 @@ def has_equivalent_atom(self, resname: str) -> bool: bool True if this residue has an equivalent atom defined, false otherwise """ - return self._equivalent_atom in self.states[resname] + if atom_name is None: + assert self.legacy_mode + + return self._equivalent_atom in self.states[resname] - def get_equivalent_atom_for(self, resname: str) -> str: + assert not self.legacy_mode + + for atom in self.states[resname]["atoms"]: + if atom["name"] == atom_name: + return self._equivalent_atom in atom + raise RuntimeError("Something went wrong") + + def get_equivalent_atom_for( + self, resname: str, atom_name: str | None = None + ) -> str: """Get the name of the equivalent atom for a given residue name. Parameters @@ -227,10 +307,19 @@ def get_equivalent_atom_for(self, resname: str) -> str: str The atom name """ - return self.states[resname][self._equivalent_atom] + if atom_name is None: + assert self.legacy_mode + return self.states[resname][self._equivalent_atom] + + assert not self.legacy_mode + + for atom in self.states[resname]["atoms"]: + if atom["name"] == atom_name: + return atom[self._equivalent_atom] + raise RuntimeError("Something went wrong") def get_update_value_for(self, residue_set: frozenset[str], property: str) -> float: - """returns the value in the allowed updates dictionary. + """Return the value in the allowed updates dictionary. Parameters ---------- @@ -262,7 +351,7 @@ def get_update_value_for(self, residue_set: frozenset[str], property: str) -> fl def set_update_value_for( self, residue_set: frozenset[str], property: str, value: float ): - """Updates a value in the allowed updates dictionary. + """Update a value in the allowed updates dictionary. Parameters ---------- @@ -328,6 +417,7 @@ def get_residue_name_for_coupled_state(self, name: str): RuntimeError is raised if no paired residue name can be found """ + assert self.legacy_mode assert name in self.names for pair in self.pairs: @@ -358,6 +448,7 @@ def get_other_resnames(self, resname: str) -> list[str]: RuntimeError The given resname does not exist """ + assert not self.legacy_mode assert resname in self.names for pair in self.pairs: if resname in pair: @@ -650,7 +741,7 @@ def _set_initial_states(self) -> list: # for each residue type get forces for r in self.topology.residues(): name = r.name - #name_of_paired_ion = self.templates.get_residue_name_for_coupled_state(name) + # name_of_paired_ion = self.templates.get_residue_name_for_coupled_state(name) other_names = self.templates.get_other_resnames(name) ### do something like this, to precess meoh without having a template @@ -663,14 +754,14 @@ def _set_initial_states(self) -> list: # templates[name] = self._extract_templates(name) # templates[name_of_paired_ion] = self._extract_templates(name_of_paired_ion) - #if name in templates or name_of_paired_ion in templates: + # if name in templates or name_of_paired_ion in templates: if name in templates or all(oname in templates for oname in other_names): continue templates[name] = self._extract_templates(name) for oname in other_names: templates[oname] = self._extract_templates(oname) - #templates[name_of_paired_ion] = self._extract_templates(name_of_paired_ion) + # templates[name_of_paired_ion] = self._extract_templates(name_of_paired_ion) for r in self.topology.residues(): name = r.name @@ -678,15 +769,17 @@ def _set_initial_states(self) -> list: # name_of_paired_ion = self.templates.get_residue_name_for_coupled_state(name) other_names = self.templates.get_other_resnames(name) parameters = {} - has_equivalent_atoms = {} - modes = {} + # has_equivalent_atoms = {} + # modes = {} parameters[name] = templates[name] - has_equivalent_atoms[name] = self.templates.has_equivalent_atom(name) - modes[name] = self.templates.get_mode_for(name) + # has_equivalent_atoms[name] = self.templates.has_equivalent_atom(name) + # modes[name] = self.templates.get_modes_for(name) for oname in other_names: parameters[oname] = templates[oname] - has_equivalent_atoms[oname] = self.templates.has_equivalent_atom(oname) - modes[oname] = self.templates.get_mode_for(oname) + # has_equivalent_atoms[oname] = self.templates.has_equivalent_atom( + # oname + # ) + # modes[oname] = self.templates.get_modes_for(oname) for name1, name2 in itertools.combinations(parameters, 2): # check that we have the same number of parameters @@ -694,15 +787,23 @@ def _set_initial_states(self) -> list: parameters[name1], parameters[name2], name1, name2 ) - #parameters_state1 = templates[name] - #parameters_state2 = templates[name_of_paired_ion] + # parameters_state1 = templates[name] + # parameters_state2 = templates[name_of_paired_ion] # check that we have the same number of parameters - #self._check_nr_of_forces( + # self._check_nr_of_forces( # parameters_state1, parameters_state2, name, name_of_paired_ion - #) - + # ) - residue = Residue(r, self.templates.get_ordered_names_for(name), self.system, parameters, pair_12_13_list, has_equivalent_atoms, modes) + residue = Residue( + r, + self.templates.get_ordered_names_for(name), + self.system, + parameters, + pair_12_13_list, + # has_equivalent_atoms, + # modes, + self.templates.get_all_states_for(name), + ) residues.append(residue) # residues.append( diff --git a/protex/tests/test_system.py b/protex/tests/test_system.py index e13bf5d4..d0648f53 100644 --- a/protex/tests/test_system.py +++ b/protex/tests/test_system.py @@ -44,7 +44,10 @@ from ..system import ProtexSystem, ProtexTemplates from ..testsystems import ( IM1H_IM1, + IM1H_IM1_2, OAC_HOAC, + OAC_HOAC_H2OAC, + generate_h2oac_system, generate_im1h_oac_dummy_system, generate_im1h_oac_system, generate_single_im1h_oac_system, @@ -53,6 +56,32 @@ from ..update import NaiveMCUpdate, StateUpdate +### +# H2OAC neue templates class test +### +def test_new_templates(): + states_old = [OAC_HOAC, IM1H_IM1] + states_new = [OAC_HOAC_H2OAC, IM1H_IM1_2] + allowed_updates = {} + # allowed updates according to simple protonation scheme + allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.16, "prob": 1} + # advanced + allowed_updates[frozenset(["HOAC", "HOAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["OAC", "H2OAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["HOAC", "H2OAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["IM1", "H2OAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["IM1H", "HOAC"])] = {"r_max": 0.16, "prob": 1} + + templates_old = ProtexTemplates(states_old, allowed_updates, legacy_mode=True) + print(templates_old) + + templates_new = ProtexTemplates(states_new, allowed_updates, legacy_mode=False) + print(templates_new) + + ################# # single ############# diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index e72258e0..355e62a8 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -2307,37 +2307,46 @@ def test_save_load_updates(caplog, tmp_path): def test_h2oac(): - simulation = generate_h2oac_system(use_plugin=False) + simulation = generate_h2oac_system(use_plugin=True) # get ionic liquid templates allowed_updates = {} # allowed updates according to simple protonation scheme - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.26, "prob": 1} + allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.26, "prob": 1} + allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.26, "prob": 1} + allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.26, "prob": 1} # advanced - allowed_updates[frozenset(["HOAC", "HOAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["OAC", "H2OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["HOAC", "H2OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "H2OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1H", "HOAC"])] = {"r_max": 0.16, "prob": 1} + # allowed_updates[frozenset(["HOAC", "HOAC"])] = {"r_max": 0.16, "prob": 1} + # allowed_updates[frozenset(["OAC", "H2OAC"])] = {"r_max": 0.16, "prob": 1} + # allowed_updates[frozenset(["HOAC", "H2OAC"])] = {"r_max": 0.16, "prob": 1} + # allowed_updates[frozenset(["IM1", "H2OAC"])] = {"r_max": 0.16, "prob": 1} + # allowed_updates[frozenset(["IM1H", "HOAC"])] = {"r_max": 0.16, "prob": 1} print(allowed_updates.keys()) templates = ProtexTemplates( # [OAC_HOAC_chelpg, IM1H_IM1_chelpg], (set(["IM1H", "OAC"]), set(["IM1", "HOAC"])) - [IM1H_IM1, OAC_HOAC_H2OAC], + [IM1H_IM1_2, OAC_HOAC_H2OAC], (allowed_updates), + legacy_mode=False, ) - print(templates.get_atom_name_for("HOAC")) + names = templates.get_atom_names_for("HOAC") + print(names) print(templates.get_other_resnames("HOAC")) - print(templates.get_mode_for("HOAC")) + print(templates.get_mode_for("HOAC", names[0])) + print(templates.get_all_states_for("H2OAC")) # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) h2oac = ionic_liquid.residues[-1] print(h2oac) - assert h2oac.is_donor - assert not h2oac.is_acceptor - # update = NaiveMCUpdate(ionic_liquid) + assert h2oac.is_donor("HO1") + assert not h2oac.is_acceptor("HO1") + update = NaiveMCUpdate(ionic_liquid) # initialize state update class - # state_update = StateUpdate(update) - # print(state_update) + state_update = StateUpdate(update) + state = ionic_liquid.simulation.context.getState(getEnergy=True) + print(state.getPotentialEnergy()) + ionic_liquid.simulation.step(1000) + state = ionic_liquid.simulation.context.getState(getEnergy=True) + print(state.getPotentialEnergy()) + state_update.update(2) + print(state_update) diff --git a/protex/testsystems.py b/protex/testsystems.py index fe7a791d..c9d48396 100644 --- a/protex/testsystems.py +++ b/protex/testsystems.py @@ -1,4 +1,5 @@ import os +import logging import protex @@ -39,6 +40,8 @@ ) from simtk.unit import angstroms, kelvin, picoseconds +logger = logging.getLogger(__name__) + # general functions def load_charmm_files( @@ -135,6 +138,7 @@ def setup_simulation( 0.0005 * picoseconds, ) print("Using VVIntegrator Plugin") + # logger.info("Using VVIntegrator Plugin") else: integrator = DrudeNoseHooverIntegrator( 300 * kelvin, @@ -150,30 +154,32 @@ def setup_simulation( # f"{coll_freq=}, {drude_coll_freq=}" # ) # tested with 20, 40, 80, 100, 120, 140, 160: 20,40 bad; 80 - 120 good; 140, 160 crashed integrator.setMaxDrudeDistance(0.25 * angstroms) - try: - platform = Platform.getPlatformByName("CUDA") - prop = dict(CudaPrecision="single") # default is single - # prop = dict(CudaPrecision="double") - # Moved creating the simulation object inside the try...except block, because i.e. - # Error loading CUDA module: CUDA_ERROR_INVALID_PTX (218) - # message was only thrown during simulation creation not by specifying the platform - simulation = Simulation( - psf.topology, - system, - integrator, - platform=platform, - platformProperties=prop, - ) - except OpenMMException: - platform = Platform.getPlatformByName("CPU") - prop = dict() - simulation = Simulation( - psf.topology, - system, - integrator, - platform=platform, - platformProperties=prop, - ) + # try: + platform = Platform.getPlatformByName("CUDA") + prop = dict(CudaPrecision="single") # default is single + logger.info("Using CUDA") + # prop = dict(CudaPrecision="double") + # Moved creating the simulation object inside the try...except block, because i.e. + # Error loading CUDA module: CUDA_ERROR_INVALID_PTX (218) + # message was only thrown during simulation creation not by specifying the platform + simulation = Simulation( + psf.topology, + system, + integrator, + platform=platform, + platformProperties=prop, + ) + # except OpenMMException: + # platform = Platform.getPlatformByName("CPU") + # prop = dict() + # logger.info("Using CPU") + # simulation = Simulation( + # psf.topology, + # system, + # integrator, + # platform=platform, + # platformProperties=prop, + # ) simulation.context.setPositions(crd.positions) # Try with positions from equilibrated system: @@ -425,8 +431,8 @@ def generate_h2oac_system( dummies: list[tuple[str, str]] = [ ("IM1", "H7"), ("OAC", "H"), - ("OAC", "HO2"), - ("HOAC", "HO2"), + ("OAC", "HO1"), + ("HOAC", "HO1"), ], use_plugin: bool = True, ): @@ -847,8 +853,8 @@ def generate_single_hpts_meoh_system( IM1H_IM1_2 = { "IM1H": {"atoms": [{"name": "H7", "mode": "donor"}]}, - "IM1": {"atoms": [{"name": "N2", "mode": "acceptor"}]} - } + "IM1": {"atoms": [{"name": "N2", "mode": "acceptor"}]}, +} OAC_HOAC = { "OAC": { @@ -858,34 +864,23 @@ def generate_single_hpts_meoh_system( "HOAC": {"atom_name": "H", "mode": "both"}, } -# HOAC_H2OAC = { -# "HOAC": {"atom_name": "H", "mode": "both"}, -# "H2OAC": { -# "atom_name": "HO1", -# }, -# } - +# use equivalent atom, if this atom is equivalent, but the dummy-real_atom conversion is fixed to the other topology - +# it is then internally managed to swap the two atoms +OAC_HOAC_H2OAC = { + "OAC": {"atoms": [{"name": "O2", "mode": "acceptor"}]}, + "HOAC": { + "atoms": [{"name": "H", "mode": "donor"}, {"name": "O1", "mode": "acceptor"}] + }, + "H2OAC": {"atoms": [{"name": "HO1", "mode": "donor"}]}, +} # OAC_HOAC_H2OAC = { -# "OAC": { -# "atom_name": "O2", -# "equivalent_atom": "O1", -# }, -# "HOAC": {"atom_name": "H", "mode": "both"}, -# "H2OAC": { -# "atom_name": "HO1", +# "OAC": {"atoms": [{"name": "O2", "mode": "acceptor", "equivalent_atom": "O1"}]}, +# "HOAC": { +# "atoms": [{"name": "H", "mode": "donor"}, {"name": "O1", "mode": "acceptor"}] # }, +# "H2OAC": {"atoms": [{"name": "HO1", "mode": "donor", "equivalent_atom:": "H"}]}, # } -#auch blöd ohne equivalent atom falls es kein definiertes H/Dummy gibt! -OAC_HOAC_H2OAC = { - "OAC": {"atoms": [{"name": "O2", "mode": "acceptor"}, - {"name": "O1", "mode": "acceptor"}]}, - "HOAC": {"atoms": [{"name": "H", "mode": "donor"}, - {"name": "O1", "mode": "acceptor"}]}, - "H2OAC": {"atoms": [{"name": "HO1","mode": "donor"}, - {"name": "HO2","mode": "donor"}]}, -} - HPTSH_HPTS = { "HPTSH": { diff --git a/protex/update.py b/protex/update.py index 6152f7c1..23308602 100644 --- a/protex/update.py +++ b/protex/update.py @@ -15,7 +15,7 @@ except ImportError: from simtk.unit import nanometers -from protex.residue import Residue, update_names +from protex.residue import Residue, is_allowed_mode_combination # , update_names from protex.system import ProtexSystem logger = logging.getLogger(__name__) @@ -237,7 +237,10 @@ def _reorient_atoms(self, candidate, positions, positions_copy): if "H" in self.ionic_liquid.templates.get_atom_name_for( candidate1_residue.current_name ) or ( - self.ionic_liquid.templates.has_equivalent_atom(candidate1_residue.current_name) is True + self.ionic_liquid.templates.has_equivalent_atom( + candidate1_residue.current_name + ) + is True and "H" in self.ionic_liquid.templates.get_equivalent_atom_for( candidate1_residue.current_name @@ -518,14 +521,16 @@ def _update(self, candidates: list[tuple], nr_of_steps: int) -> None: self.ionic_liquid.simulation.step(1) for candidate in candidates: - update_names(*candidate) - #candidate1_residue, candidate2_residue = candidate + # update_names(*candidate) + candidate1_residue, candidate2_residue = candidate # after the update is finished the current_name attribute is updated (and since alternative_name depends on current_name it too is updated) - #candidate1_residue.current_name = candidate1_residue.alternativ_name - #candidate2_residue.current_name = candidate2_residue.alternativ_name + candidate1_residue.update_name + candidate2_residue.update_name + # candidate1_residue.current_name = candidate1_residue.alternativ_name + # candidate2_residue.current_name = candidate2_residue.alternativ_name - #assert candidate1_residue.current_name != candidate1_residue.alternativ_name - #assert candidate2_residue.current_name != candidate2_residue.alternativ_name + # assert candidate1_residue.current_name != candidate1_residue.alternativ_name + # assert candidate2_residue.current_name != candidate2_residue.alternativ_name # get new energy state = self.ionic_liquid.simulation.context.getState(getEnergy=True) @@ -584,7 +589,7 @@ def dump(self, fname: str) -> None: with open(fname, "wb") as outp: pickle.dump(to_pickle, outp, pickle.HIGHEST_PROTOCOL) - def write_charges(self, filename: str) -> None: #deprecated? + def write_charges(self, filename: str) -> None: # deprecated? """Write current charges to a file. Parameters @@ -599,8 +604,9 @@ def write_charges(self, filename: str) -> None: #deprecated? f.write( f"{atom.residue.name:>4}:{int(atom.id): 4}:{int(atom.residue.id): 4}:{atom.name:>4}:{charge}\n" ) - #instead of these to functions use the ChargeReporter probably - def get_charges(self) -> list: #deprecated? + + # instead of these to functions use the ChargeReporter probably + def get_charges(self) -> list: # deprecated? """_summary_. Returns @@ -624,7 +630,7 @@ def get_charges(self) -> list: #deprecated? return par raise RuntimeError("Something went wrong. There was no NonbondedForce") - #redundant with ProtexSystem.get_current_number_of_each_residue_type + # redundant with ProtexSystem.get_current_number_of_each_residue_type def get_num_residues(self) -> dict: """deprecated 1.1.""" res_dict = { @@ -678,10 +684,10 @@ def update(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: A list with all the updated residue tuples """ # calculate the distance betwen updateable residues - pos_list, res_list = self._get_positions_for_mutation_sites() + pos_list, res_list = self._get_positions_for_mutation_sites2() # propose the update candidates based on distances self._print_start() - candidate_pairs = self._propose_candidate_pair(pos_list, res_list) + candidate_pairs = self._propose_candidate_pair2(pos_list, res_list) print(f"{len(candidate_pairs)=}") if len(candidate_pairs) == 0: @@ -877,3 +883,193 @@ def _get_positions_for_mutation_sites(self) -> tuple[list[float], list[Residue]] ) # add second time the residue to have same length of pos_list and res_list return pos_list, res_list + + def _get_positions_for_mutation_sites2( + self, + ) -> tuple[list[np.array[float]], list[tuple[Residue, str]]]: + """_get_positions_for_mutation_sites returns.""" + pos = self.ionic_liquid.simulation.context.getState( + getPositions=True + ).getPositions(asNumpy=True) + print(pos) + + # fill in the positions for each species + pos_list = [] + res_list = [] + + # loop over all residues and add the positions of the atoms that can be updated to the pos_dict + for residue in self.ionic_liquid.residues: + residue.equivalent_atom_pos_in_list = None + assert residue.current_name in self.ionic_liquid.templates.names + # get the position of the atom (Hydrogen or the possible acceptor) + # new idea: just make one list with all positions and then calc distances of everything with everything... -> not so fast, but i need i.e. IM1H-IM1 + for atom_name in self.ionic_liquid.templates.get_atom_names_for( + residue.current_name + ): + pos_list.append( + pos[ + residue.get_idx_for_atom_name(atom_name) + # this needs the atom idx to be the same for both topologies + # TODO: maybe get rid of this caveat + # maybe some mapping between possible residue states and corresponding atom positions + ] + ) + res_list.append((residue, atom_name)) + + # if there is an equivalent atom, there is currently only one atom_name allowed + if ( + self.updateMethod.include_equivalent_atom + and residue.has_equivalent_atom(residue.current_name) + ): + pos_list.append( + pos[ + residue.get_idx_for_atom_name( + self.ionic_liquid.templates.get_equivalent_atom_for( + residue.current_name + ) + ) + ] + ) + residue.equivalent_atom_pos_in_list = len( + res_list + ) # store idx to know which coordinates where used for distance + + res_list.append( + ( + residue, + self.ionic_liquid.templates.get_equivalent_atom_for( + residue.current_name + ), + ) + ) # add second time the residue to have same length of pos_list and res_list + + return pos_list, res_list + + def _propose_candidate_pair2( + self, + pos_list: list[np.array[float]], + res_list: list[tuple[Residue, str]], + use_pbc: bool = True, + ) -> list[tuple[Residue, Residue]]: + """Take the return value of _get_positions_of_mutation_sites.""" + assert len(pos_list) == len( + res_list + ), "Should be equal length and same order, because residue is found by index of pos list" + + from scipy.spatial.distance import cdist + + def _rPBC( + coor1, coor2, boxl=self.ionic_liquid.boxlength.value_in_unit(nanometers) + ): + dx = abs(coor1[0] - coor2[0]) + if dx > boxl / 2: + dx = boxl - dx + dy = abs(coor1[1] - coor2[1]) + if dy > boxl / 2: + dy = boxl - dy + dz = abs(coor1[2] - coor2[2]) + if dz > boxl / 2: + dz = boxl - dz + return np.sqrt(dx * dx + dy * dy + dz * dz) + + # calculate distance matrix between the two molecules + if use_pbc: + logger.debug("Using PBC correction for distance calculation") + distance = cdist(pos_list, pos_list, _rPBC) + else: + logger.debug("No PBC correction for distance calculation") + distance = distance_matrix(pos_list, pos_list) + # shape diagonal to not have self terms between ie same HOAC-HOAC + np.fill_diagonal(distance, np.inf) + # print(f"{distance=}, {distance_pbc=}") + # get a list of indices for elements in the distance matrix sorted by increasing distance + # also combinations which are not psossible are in list + # -> the selecion is then done with the check if both residues + # corresponiding to the distance index are an allowed update + shape = distance.shape + idx = np.dstack(np.unravel_index(np.argsort(distance.ravel()), shape))[0] + # print(f"{idx=}") + + proposed_candidate_pairs = [] + proposed_candidate_pair_sets = ( + [] + ) # didn't want to make sets from proposed_candidate_pairs altogether, second list for basically same information may be superfluous + used_residues = [] + # check if charge transfer is possible + for candidate_idx1, candidate_idx2 in idx: + residue1, atom_name1 = res_list[candidate_idx1] + mode1 = residue1.get_mode_for(atom_name1) + residue2, atom_name2 = res_list[candidate_idx2] + mode2 = residue2.get_mode_for(atom_name2) + # is this combination allowed? + if ( + frozenset([residue1.current_name, residue2.current_name]) + in self.ionic_liquid.templates.allowed_updates.keys() + ) and is_allowed_mode_combination(mode1, mode2): + r_max = self.ionic_liquid.templates.allowed_updates[ + frozenset([residue1.current_name, residue2.current_name]) + ]["r_max"] + prob = self.ionic_liquid.templates.allowed_updates[ + frozenset([residue1.current_name, residue2.current_name]) + ]["prob"] + # logger.debug(f"{r_max=}, {prob=}") + r = distance[candidate_idx1, candidate_idx2] + # break for loop if no pair can fulfill distance condition + if r > self.ionic_liquid.templates.overall_max_distance: + break + elif r <= r_max and random.random() <= prob: # random enough? + charge_candidate_idx1 = residue1.endstate_charge + charge_candidate_idx2 = residue2.endstate_charge + + logger.debug( + f"{residue1.original_name}:{residue1.current_name}:{residue1.residue.id}:{charge_candidate_idx1}-{residue2.original_name}:{residue2.current_name}:{residue2.residue.id}:{charge_candidate_idx2} pair suggested ..." + ) + logger.debug( + f"Distance between pairs: {distance[candidate_idx1,candidate_idx2]}" + ) + proposed_candidate_pair = (residue1, residue2) + # reject if already used in this transfer call + # print(f"{residue1=}, {residue2=}") + if ( + residue1 in used_residues or residue2 in used_residues + ): # TODO: is this working with changing some variables in the classes? + logger.debug( + f"{residue1.current_name}:{residue1.residue.id}:{charge_candidate_idx1}-{residue2.current_name}:{residue2.residue.id}:{charge_candidate_idx2} pair rejected, bc used this transfer call ..." + ) + continue + # reject if already in last 10 updates + if any( + set(proposed_candidate_pair) in sublist + for sublist in self.history + ): + logger.debug( + f"{residue1.current_name}:{residue1.residue.id}:{charge_candidate_idx1}-{residue2.current_name}:{residue2.residue.id}:{charge_candidate_idx2} pair rejected, bc in history ..." + ) + + continue + # accept otherwise + proposed_candidate_pairs.append(proposed_candidate_pair) + if ( + candidate_idx1 == residue1.equivalent_atom_pos_in_list + ): # check if we used the actual atom or onyl the equivalent + residue1.used_equivalent_atom = True + if candidate_idx2 == residue2.equivalent_atom_pos_in_list: + residue2.used_equivalent_atom = True + residue1.used_atom = atom_name1 + residue2.used_atom = atom_name2 + used_residues.append(residue1) + used_residues.append(residue2) + proposed_candidate_pair_sets.append(set(proposed_candidate_pair)) + print( + f"{residue1.current_name}:{residue1.residue.id}:{charge_candidate_idx1}-{residue2.current_name}:{residue2.residue.id}:{charge_candidate_idx2} pair accepted ..." + ) + # residue.index 0-based through whole topology + print( + f"UpdatePair:{residue1.current_name}:{residue1.residue.index}:{charge_candidate_idx1}:{residue2.current_name}:{residue2.residue.index}:{charge_candidate_idx2}" + ) + # return proposed_candidate_pair + if len(proposed_candidate_pair_sets) == 0: + self.history.append([]) + else: + self.history.append(proposed_candidate_pair_sets) + return proposed_candidate_pairs From 9f1f3c161904b5407b037e123a5d2293556be8f1 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 8 Mar 2023 11:45:01 +0000 Subject: [PATCH 06/22] =?UTF-8?q?=F0=9F=9B=A0=EF=B8=8F=20[pre-commit.ci]?= =?UTF-8?q?=20Auto=20format=20from=20pre-commit.com=20hooks?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- protex/testsystems.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/protex/testsystems.py b/protex/testsystems.py index c9d48396..5b3df7f1 100644 --- a/protex/testsystems.py +++ b/protex/testsystems.py @@ -1,5 +1,5 @@ -import os import logging +import os import protex From f01eaa0cbf1414e777988ca31418680c4a0e3f70 Mon Sep 17 00:00:00 2001 From: florianj77 Date: Wed, 8 Mar 2023 16:32:59 +0100 Subject: [PATCH 07/22] further considerations regarding h2oac --- protex/residue.py | 304 +++++++++++++++++++----------------- protex/tests/test_update.py | 74 +++++++++ protex/testsystems.py | 57 ++++--- protex/update.py | 143 +++++++++++++---- 4 files changed, 380 insertions(+), 198 deletions(-) diff --git a/protex/residue.py b/protex/residue.py index 9cfcd34c..529fdd12 100644 --- a/protex/residue.py +++ b/protex/residue.py @@ -6,6 +6,29 @@ import numpy as np +def is_allowed_mode_combination(mode1: str, mode2: str) -> bool: + """Determine if the two modes are one acceptor and one donor. + + Parameters + ---------- + mode1 : str + first mode, either 'donor' or 'acceptor' + mode2 : str + second mode, either 'donor' or 'acceptor' + + Returns + ------- + bool + True if one acceptor one donor, false otherwise + """ + if mode1 == "acceptor" and mode2 == "donor": + return True + elif mode1 == "donor" and mode2 == "acceptor": + return True + else: + return False + + class Residue: """Residue extends the OpenMM Residue Class by important features needed for the proton transfer. @@ -84,7 +107,7 @@ def __init__( # self.has_equivalent_atoms = has_equivalent_atoms # self.modes = modes self.states = states - self.equivalent_atom_pos_in_list: int = None + # self.equivalent_atom_pos_in_list: int = None self.used_equivalent_atom: bool = False self.used_atom: str | None = None @@ -118,59 +141,136 @@ def _get_shift(mode): self.used_atom = None - def is_acceptor(self, atom_name) -> bool: - """Determine if given atom_name for current molecule is an acceptor. + def get_mode_for(self, atom_name: str) -> str: + """Return the mode of the current resname and atom_name. + + Parameters + ---------- + atom_name: str + Name of the atom Returns ------- - bool - True if the current resname is an acceptor (can accept a H from another residue) - False otherwise + str + The mode """ + assert atom_name is not None for atom in self.states[self.current_name]["atoms"]: - if atom["name"] == atom_name: - return atom["mode"] == "acceptor" - return False + # also check if it is an equivalent atom, then the transfer is also fine + possible_atom_names = [atom["name"], atom.get("equivalent_atom", None)] + if atom_name in possible_atom_names: + return atom["mode"] - def is_donor(self, atom_name) -> bool: - """Determine if current molecule is a donor. + def has_equivalent_atom(self, atom_name: str) -> bool: + """Determine if the current residue has an equivalent atom defined. + + It depends i.e if the residue is currently OAC (-> two equivalent O's) or HOAC (no equivlent O's). + + Parameters + ---------- + atom_name: str + Name of the atom Returns ------- bool - True if the current resname is a donor (can give a H to another residue) - False otherwise + True if this residue currently has an equivalent atom, else otherwise """ for atom in self.states[self.current_name]["atoms"]: if atom["name"] == atom_name: - return atom["mode"] == "donor" - return False + return "equivalent_atom" in atom + raise RuntimeError(f"atom_name {atom_name} not found") - def get_mode_for(self, atom_name) -> str: - """Return the mode of the current resname. + def get_atom_name_from_equivalent_name(self, equivalent_name: str) -> str: + """Get the atom name for a given euqivalent name. + + Parameters + ---------- + equivalent_name : str + The euqivalent atom name Returns ------- str - The mode + The atom name """ for atom in self.states[self.current_name]["atoms"]: - if atom["name"] == atom_name: - return atom["mode"] + if atom["equivalent_atom"] == equivalent_name: + return atom["name"] + raise RuntimeError(f"Ups, equivalent name {equivalent_name} not found") - @property - def has_equivalent_atom(self) -> bool: - """Determines if the current residue has an equivalent atom defined. + def get_equivalent_atom_name(self, atom_name: str) -> str: + """Get the equivalent atom name to a given atom_name. It depends i.e if the residue is currently OAC (-> two equivalent O's) or HOAC (no equivlent O's). + Parameters + ---------- + atom_name: str + Name of the atom + + Returns + ------- + str + The equivalent atom name + """ + for atom in self.states[self.current_name]["atoms"]: + if atom["name"] == atom_name: + return atom["equivalent_atom"] + raise RuntimeError(f"atom_name {atom_name} not found") + + def is_equivalent_atom_name(self, atom_name: str) -> bool: + """Determine if the given atom name is the name for the equivalent atom in the current residue. + + Parameters + ---------- + atom_name : str + The name to check + Returns ------- bool - True if this residue currently has an equivalent atom, else otherwise + True if the atom_name matches the equivalent atom, false otherwise + """ - return self.has_equivalent_atoms[self.current_name] + assert atom_name is not None + for atom in self.states[self.current_name]["atoms"]: + if atom_name == atom.get("equivalent_atom", None): + return True + return False + + def is_acceptor(self, atom_name) -> bool: + """Determine if given atom_name for current molecule is an acceptor. + Returns + ------- + bool + True if the current resname is an acceptor (can accept a H from another residue) + False otherwise + """ + assert atom_name is not None + for atom in self.states[self.current_name]["atoms"]: + possible_atom_names = [atom["name"], atom.get("equivalent_atom", None)] + if atom_name in possible_atom_names: + return atom["mode"] == "acceptor" + return False + + def is_donor(self, atom_name) -> bool: + """Determine if current molecule is a donor. + + Returns + ------- + bool + True if the current resname is a donor (can give a H to another residue) + False otherwise + """ + for atom in self.states[self.current_name]["atoms"]: + possible_atom_names = [atom["name"], atom.get("equivalent_atom", None)] + if atom_name in possible_atom_names: + return atom["mode"] == "donor" + return False + + # deprecated? change? @property def alternativ_name(self) -> str: """Alternative name for the residue, e.g. the corresponding name for the protonated/deprotonated form. @@ -184,6 +284,44 @@ def alternativ_name(self) -> str: if name != self.current_name: return name + # NOTE: this is a bug! + def get_idx_for_atom_name(self, query_atom_name: str) -> int: + for idx, atom_name in zip(self.atom_idxs, self.atom_names): + if query_atom_name == atom_name: + return idx + else: + raise RuntimeError( + f"Atom name '{query_atom_name}' not in atom names of residue '{self.current_name}'." + ) + + @property + def endstate_charge(self) -> int: + """Charge of the residue at the endstate (will be int).""" + charge = int( + np.round( + sum( + [ + parm[0]._value + for parm in self.parameters[self.current_name]["NonbondedForce"] + ] + ), + 4, + ) + ) + return charge + + @property + def current_charge(self) -> int: + """Current charge of the residue.""" + charge = 0 + for force in self.system.getForces(): + if type(force).__name__ == "NonbondedForce": + for idx in self.atom_idxs: + charge_idx, _, _ = force.getParticleParameters(idx) + charge += charge_idx._value + + return np.round(charge, 3) + def update( self, force_name: str, lamb: float ) -> ( @@ -789,119 +927,3 @@ def _get_DrudeForce_parameters_at_lambda(self, lamb): parm_interpolated_thole.append(thole_interpolated) return [parm_interpolated, parm_interpolated_thole] - - # NOTE: this is a bug! - def get_idx_for_atom_name(self, query_atom_name: str) -> int: - for idx, atom_name in zip(self.atom_idxs, self.atom_names): - if query_atom_name == atom_name: - return idx - else: - raise RuntimeError( - f"Atom name '{query_atom_name}' not in atom names of residue '{self.current_name}'." - ) - - @property - def endstate_charge(self) -> int: - """Charge of the residue at the endstate (will be int).""" - charge = int( - np.round( - sum( - [ - parm[0]._value - for parm in self.parameters[self.current_name]["NonbondedForce"] - ] - ), - 4, - ) - ) - return charge - - @property - def current_charge(self) -> int: - """Current charge of the residue.""" - charge = 0 - for force in self.system.getForces(): - if type(force).__name__ == "NonbondedForce": - for idx in self.atom_idxs: - charge_idx, _, _ = force.getParticleParameters(idx) - charge += charge_idx._value - - return np.round(charge, 3) - - -def is_allowed_mode_combination(mode1: str, mode2: str) -> bool: - """Determine if the two modes are once acceptor and once donor. - - Parameters - ---------- - mode1 : str - first mode, either 'donor' or 'acceptor' - mode2 : str - second mode, either 'donor' or 'acceptor' - - Returns - ------- - bool - True if once acceptor once donor, false otherwise - """ - if mode1 == "acceptor" and mode2 == "donor": - return True - elif mode1 == "donor" and mode2 == "acceptor": - return True - else: - return False - - -# def update_names(residue1: Residue, residue2: Residue) -> None: -# """Change the current name of the two given residues to the respective new ones after the update. - -# Parameters -# ---------- -# residue1 : Residue -# Residue instance which was part of a transfer -# residue2 : Residue -# Residue instance which was part of a transfer -# """ - -# def _used_as(mode1, mode2): -# if mode1 == "both" and mode2 == "both": -# # well.. anything is possible now, we just use the first as donor and the second as acceptor -# # TODO: we shoud check which atom was part? or sth like that????? -# return ("donor", "acceptor") -# if mode1 == "both": -# if mode2 == "acceptor": -# return ("donor", mode2) -# elif mode2 == "donor": -# return ("acceptor", mode2) -# elif mode2 == "both": -# if mode1 == "acceptor": -# return (mode1, "donor") -# elif mode1 == "donor": -# return (mode1, "acceptor") -# else: -# return (mode1, mode2) - -# def _get_shift(mode): -# if mode == "acceptor": -# return 1 -# if mode == "donor": -# return -1 - -# # check posiotion in ordered names and then decide if go to left (= less H -> donated), or right ->more H -# name1 = residue1.current_name -# atom_name1 = residue1.used_atom -# current_pos1 = residue1.ordered_names.index(name1) -# mode1 = residue1.get_mode_for(atom_name1) - -# name2 = residue2.current_name -# atom_name2 = residue2.used_atom -# current_pos2 = residue2.ordered_names.index(name2) -# mode2 = residue2.get_mode_for(atom_name2) - -# # acutal_mode1, actual_mode2 = _used_as(mode1, mode2) - -# new_name1 = residue1.ordered_names[current_pos1 + _get_shift(mode1)] -# residue1.current_name = new_name1 - -# new_name2 = residue2.ordered_names[current_pos2 + _get_shift(mode2)] -# residue2.current_name = new_name2 diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index 355e62a8..fe069f53 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -21,6 +21,7 @@ IM1H_IM1, IM1H_IM1_2, OAC_HOAC, + OAC_HOAC_2, OAC_HOAC_H2OAC, generate_h2oac_system, generate_im1h_oac_dummy_system, @@ -2350,3 +2351,76 @@ def test_h2oac(): print(state.getPotentialEnergy()) state_update.update(2) print(state_update) + + +def test_exchange_positions(): + simulation = generate_single_im1h_oac_system(use_plugin=False) + allowed_updates = {} + allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.165, "prob": 1} + templates = ProtexTemplates( + [OAC_HOAC_2, IM1H_IM1_2], (allowed_updates), legacy_mode=False + ) + ionic_liquid = ProtexSystem(simulation, templates) + # update = NaiveMCUpdate(ionic_liquid, all_forces=True) + # state_update = StateUpdate(update) + + positions = ionic_liquid.simulation.context.getState( + getPositions=True + ).getPositions(asNumpy=True) + im1h = ionic_liquid.residues[0] + assert im1h.current_name == "IM1H" + oac = ionic_liquid.residues[1] + assert oac.current_name == "OAC" + idxs = oac.atom_idxs + names = oac.atom_names + oac_pos = positions[idxs] + + # print(oac_pos) + import copy + + positions_copy = copy.deepcopy(positions) + update = NaiveMCUpdate(ionic_liquid, all_forces=True) + oac.used_atom = "O1" + im1h.used_atom = "H7" + positions_neu = update._reorient_atoms((im1h, oac), positions, positions_copy) + pos_neu = positions_neu[idxs] + for i in range(len(names)): + print(names[i], oac_pos[i], pos_neu[i]) + bonded_to_used_atom = [] + bonded_to_other_atom = [] + for atom in oac.residue.external_bonds(): + print(atom) + if ionic_liquid.system.isVirtualSite(35): #need to get the index of LPs, iterate over system particles + print("HIer sind wir") + virtual_site = ionic_liquid.system.getVirtualSite(35) + print(dir(virtual_site)) + print(virtual_site.getNumParticles()) + print(virtual_site.getParticle(0)) #thats the index i want + print(virtual_site.getParticle(1)) + print(virtual_site.getParticle(2)) + for bond in oac.residue.bonds(): + atoms = (bond.atom1.name, bond.atom2.name) + print(atoms) + if "O1" in atoms: + bonded_to_used_atom.extend([bond.atom1, bond.atom2]) + if "O2" in atoms: + bonded_to_other_atom.extend([bond.atom1, bond.atom2]) + bonded_to_used_atom = set(bonded_to_used_atom) + bonded_to_other_atom = set(bonded_to_other_atom) + print(bonded_to_other_atom) + print(bonded_to_used_atom) + + #um noch drude force zu kriegen + # Get the DrudeForce object + forces = system.getForces() + for force in forces: + if isinstance(force, DrudeForce): + drude_force = force + + # Get the bonds between parent and drude atoms + bond_list = [] + for i in range(drude_force.getNumParticles()): + p1, p2, length, k = drude_force.getParticleParameters(i) + if p1 != p2: + bond_list.append((p1, p2)) + \ No newline at end of file diff --git a/protex/testsystems.py b/protex/testsystems.py index 5b3df7f1..a0bff953 100644 --- a/protex/testsystems.py +++ b/protex/testsystems.py @@ -154,32 +154,32 @@ def setup_simulation( # f"{coll_freq=}, {drude_coll_freq=}" # ) # tested with 20, 40, 80, 100, 120, 140, 160: 20,40 bad; 80 - 120 good; 140, 160 crashed integrator.setMaxDrudeDistance(0.25 * angstroms) - # try: - platform = Platform.getPlatformByName("CUDA") - prop = dict(CudaPrecision="single") # default is single - logger.info("Using CUDA") - # prop = dict(CudaPrecision="double") - # Moved creating the simulation object inside the try...except block, because i.e. - # Error loading CUDA module: CUDA_ERROR_INVALID_PTX (218) - # message was only thrown during simulation creation not by specifying the platform - simulation = Simulation( - psf.topology, - system, - integrator, - platform=platform, - platformProperties=prop, - ) - # except OpenMMException: - # platform = Platform.getPlatformByName("CPU") - # prop = dict() - # logger.info("Using CPU") - # simulation = Simulation( - # psf.topology, - # system, - # integrator, - # platform=platform, - # platformProperties=prop, - # ) + try: + platform = Platform.getPlatformByName("CUDA") + prop = dict(CudaPrecision="single") # default is single + logger.info("Using CUDA") + # prop = dict(CudaPrecision="double") + # Moved creating the simulation object inside the try...except block, because i.e. + # Error loading CUDA module: CUDA_ERROR_INVALID_PTX (218) + # message was only thrown during simulation creation not by specifying the platform + simulation = Simulation( + psf.topology, + system, + integrator, + platform=platform, + platformProperties=prop, + ) + except OpenMMException: + platform = Platform.getPlatformByName("CPU") + prop = dict() + logger.info("Using CPU") + simulation = Simulation( + psf.topology, + system, + integrator, + platform=platform, + platformProperties=prop, + ) simulation.context.setPositions(crd.positions) # Try with positions from equilibrated system: @@ -864,6 +864,11 @@ def generate_single_hpts_meoh_system( "HOAC": {"atom_name": "H", "mode": "both"}, } +OAC_HOAC_2 = { + "OAC": {"atoms": [{"name": "O2", "mode": "acceptor", "equivalent_atom": "O1"}]}, + "HOAC": {"atoms": [{"name": "H", "mode": "donor"}]}, +} + # use equivalent atom, if this atom is equivalent, but the dummy-real_atom conversion is fixed to the other topology - # it is then internally managed to swap the two atoms OAC_HOAC_H2OAC = { diff --git a/protex/update.py b/protex/update.py index 23308602..2ed2b7da 100644 --- a/protex/update.py +++ b/protex/update.py @@ -474,6 +474,87 @@ def dump(self, fname: str) -> None: with open(fname, "wb") as outp: pickle.dump(to_pickle, outp, pickle.HIGHEST_PROTOCOL) + def _reorient_atoms(self, candidate: tuple[Residue], positions, positions_copy): + # Function to reorient atoms if the equivalent atom was used for shortest distance + # exchange positions of atom and equivalent atom + # and set the position of the "new" H + res1, res2 = candidate + # if none of the two residues used the equivlaent atom we do not have to reorient + if not ( + res1.is_equivalent_atom_name(res1.used_atom) + or res2.is_equivalent_atom_name(res2.used_atom) + ): + return positions + + # exchange positions of equivalent atoms + for residue in candidate: + # if residue.used_equivalent_atom: + if residue.is_equivalent_atom_name(residue.used_atom): + equivalent_name = residue.used_atom + atom_name = residue.get_atom_name_from_equivalent_name(equivalent_name) + atom_idx = residue.get_idx_for_atom_name(atom_name) + equivalent_idx = residue.get_idx_for_atom_name(equivalent_name) + + pos_atom = positions_copy[atom_idx] + print(f"{pos_atom=}") + pos_equivalent = positions_copy[equivalent_idx] + print(f"{pos_equivalent=}") + + positions[atom_idx] = pos_equivalent + positions[equivalent_idx] = pos_atom + + print( + f"setting position of {atom_name} to {positions[atom_idx]} and {equivalent_name} to {positions[equivalent_idx]}" + ) + + # set new H position: + if res1.is_donor(res1.used_atom): + assert not res1.is_acceptor(res1.used_atom) + donor = res1 + acceptor = res2 + else: + assert res2.is_donor(res2.used_atom) + donor = res2 + acceptor = res1 + + idx_donated_h = donor.get_idx_for_atom_name(donor.used_atom) + idx_acceptor_atom = acceptor.get_idx_for_atom_name(acceptor.used_atom) + + # account for PBC + boxl_vec = ( + self.ionic_liquid.boxlength + ) # changed to store boxl as quantity in system class + + pos_acceptor_atom = positions_copy[idx_acceptor_atom] + pos_donated_h = positions_copy[idx_donated_h] + + for i in range(0, 3): + if ( + abs(pos_acceptor_atom[i] - pos_donated_h[i]) > boxl_vec / 2 + ): # could also be some other value + if pos_acceptor_atom[i] > pos_donated_h[i]: + pos_donated_h[i] = pos_donated_h[i] + boxl_vec + else: + pos_donated_h[i] = pos_donated_h[i] - boxl_vec + + pos_accepted_h = pos_donated_h - 0.33 * ( + pos_donated_h - pos_acceptor_atom + ) # set position at ca. 1 angstrom from acceptor -> more stable + + # atom name of acceptor alternative is the H that used to be the dummy H + # idx_accepted_h = acceptor.get_idx_for_atom_name( + # self.ionic_liquid.templates.get_atom_name_for(acceptor.alternativ_name) + # ) + + # update position of the once-dummy H on the acceptor - original H line + # positions[idx_accepted_h] = pos_accepted_h + + # print( + # f"donated H: {pos_donated_h}, acceptor atom: {pos_acceptor_atom}, H set to: {pos_accepted_h}" + # ) + + return positions + def _update(self, candidates: list[tuple], nr_of_steps: int) -> None: logger.info("called _update") # get current state @@ -520,7 +601,16 @@ def _update(self, candidates: list[tuple], nr_of_steps: int) -> None: self.ionic_liquid.simulation.step(1) + if self.reorient: + positions = self.ionic_liquid.simulation.context.getState( + getPositions=True + ).getPositions(asNumpy=True) + + positions_copy = copy.deepcopy(positions) + for candidate in candidates: + if self.reorient: + positions = self._reorient_atoms(candidate, positions, positions_copy) # update_names(*candidate) candidate1_residue, candidate2_residue = candidate # after the update is finished the current_name attribute is updated (and since alternative_name depends on current_name it too is updated) @@ -891,7 +981,6 @@ def _get_positions_for_mutation_sites2( pos = self.ionic_liquid.simulation.context.getState( getPositions=True ).getPositions(asNumpy=True) - print(pos) # fill in the positions for each species pos_list = [] @@ -899,7 +988,7 @@ def _get_positions_for_mutation_sites2( # loop over all residues and add the positions of the atoms that can be updated to the pos_dict for residue in self.ionic_liquid.residues: - residue.equivalent_atom_pos_in_list = None + residue.equivalent_atom_pos_in_list = None # TODO assert residue.current_name in self.ionic_liquid.templates.names # get the position of the atom (Hydrogen or the possible acceptor) # new idea: just make one list with all positions and then calc distances of everything with everything... -> not so fast, but i need i.e. IM1H-IM1 @@ -916,32 +1005,20 @@ def _get_positions_for_mutation_sites2( ) res_list.append((residue, atom_name)) - # if there is an equivalent atom, there is currently only one atom_name allowed - if ( - self.updateMethod.include_equivalent_atom - and residue.has_equivalent_atom(residue.current_name) - ): - pos_list.append( - pos[ - residue.get_idx_for_atom_name( - self.ionic_liquid.templates.get_equivalent_atom_for( - residue.current_name - ) - ) - ] - ) - residue.equivalent_atom_pos_in_list = len( - res_list - ) # store idx to know which coordinates where used for distance + # if there is an equivalent atom, there is currently only one atom_name allowed + if ( + self.updateMethod.include_equivalent_atom + and residue.has_equivalent_atom(atom_name) + ): + equivalent_atom = residue.get_equivalent_atom_name(atom_name) + pos_list.append(pos[residue.get_idx_for_atom_name(equivalent_atom)]) + # residue.equivalent_atom_pos_in_list = len( + # res_list + # ) # store idx to know which coordinates where used for distance - res_list.append( - ( - residue, - self.ionic_liquid.templates.get_equivalent_atom_for( - residue.current_name - ), - ) - ) # add second time the residue to have same length of pos_list and res_list + res_list.append( + (residue, equivalent_atom) + ) # add second time the residue to have same length of pos_list and res_list return pos_list, res_list @@ -998,6 +1075,7 @@ def _rPBC( # check if charge transfer is possible for candidate_idx1, candidate_idx2 in idx: residue1, atom_name1 = res_list[candidate_idx1] + # atom_name is either the name or the equivalent_atom name mode1 = residue1.get_mode_for(atom_name1) residue2, atom_name2 = res_list[candidate_idx2] mode2 = residue2.get_mode_for(atom_name2) @@ -1049,12 +1127,15 @@ def _rPBC( continue # accept otherwise proposed_candidate_pairs.append(proposed_candidate_pair) - if ( - candidate_idx1 == residue1.equivalent_atom_pos_in_list - ): # check if we used the actual atom or onyl the equivalent + # if ( + # candidate_idx1 == residue1.equivalent_atom_pos_in_list + # ): + # check if we used the actual atom or only the equivalent + if residue1.is_equivalent_atom_name(atom_name1): residue1.used_equivalent_atom = True - if candidate_idx2 == residue2.equivalent_atom_pos_in_list: + if residue2.is_equivalent_atom_name(atom_name2): residue2.used_equivalent_atom = True + # maybe the 4 lines above not needed, ask ffor used atom in update method and if it is equivalent atom residue1.used_atom = atom_name1 residue2.used_atom = atom_name2 used_residues.append(residue1) From 540800d788f81d868363c51080b22cffda1208bd Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 8 Mar 2023 15:34:38 +0000 Subject: [PATCH 08/22] =?UTF-8?q?=F0=9F=9B=A0=EF=B8=8F=20[pre-commit.ci]?= =?UTF-8?q?=20Auto=20format=20from=20pre-commit.com=20hooks?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- protex/tests/test_update.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index fe069f53..46350732 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -2423,4 +2423,4 @@ def test_exchange_positions(): p1, p2, length, k = drude_force.getParticleParameters(i) if p1 != p2: bond_list.append((p1, p2)) - \ No newline at end of file + From 186f028c9d7721b0fd01d5e2470559df0f785eed Mon Sep 17 00:00:00 2001 From: florianj77 Date: Thu, 9 Mar 2023 16:38:04 +0100 Subject: [PATCH 09/22] finalized first idea for h2oac support --- protex/residue.py | 67 ++++++++++++++++------------ protex/system.py | 2 +- protex/tests/test_system.py | 33 +++++++++----- protex/tests/test_update.py | 88 +++++++++++++++++++++---------------- protex/update.py | 84 ++++++++++++++++++++++++----------- 5 files changed, 173 insertions(+), 101 deletions(-) diff --git a/protex/residue.py b/protex/residue.py index 529fdd12..1fb88613 100644 --- a/protex/residue.py +++ b/protex/residue.py @@ -121,27 +121,44 @@ def __str__(self) -> str: """ return f"Residue {self.current_name}, {self.residue}" - @property - def update_name(self): - assert self.used_atom is not None - - def _get_shift(mode): + def _get_shift(self, mode): if mode == "acceptor": return 1 if mode == "donor": return -1 - # check posiotion in ordered names and then decide if go to left (= less H -> donated), or right ->more H - name = self.current_name - atom_name = self.used_atom - current_pos = self.ordered_names.index(name) - mode = self.get_mode_for(atom_name) - new_name = self.ordered_names[current_pos + _get_shift(mode)] + @property + def update_resname(self): + """Updates the current name to the new name. + + This is based on the current residue name and the used_atom for this update. + The used_atom is reset afterwards, and has to be set again before using this funciton again. + This is on purpose, to only allow name changes once per update. + """ + new_name = self.alternativ_resname + # should be used only once per update self.current_name = new_name self.used_atom = None + + @property + def alternativ_resname(self) -> str: + """Alternative name for the residue, e.g. the corresponding name for the protonated/deprotonated form. - def get_mode_for(self, atom_name: str) -> str: + Returns + ------- + str + The alternative name + """ + if self.used_atom is None: + raise RuntimeError("Currently no atom is selected that was used for the update. Determination of the alternative atom is not possible. Define self.used_atom first.") + # check position in ordered names and then decide if go to left (= less H -> donated), or right ->more H + current_pos = self.ordered_names.index(self.current_name) + mode = self.get_mode_for() + new_name = self.ordered_names[current_pos + self._get_shift(mode)] + return new_name + + def get_mode_for(self, atom_name: str | None = None) -> str: """Return the mode of the current resname and atom_name. Parameters @@ -154,7 +171,11 @@ def get_mode_for(self, atom_name: str) -> str: str The mode """ - assert atom_name is not None + if atom_name is None and self.used_atom is None: + raise RuntimeError("Either set self.used_atom or supply an atom name!") + if atom_name is None: + atom_name = self.used_atom + for atom in self.states[self.current_name]["atoms"]: # also check if it is an equivalent atom, then the transfer is also fine possible_atom_names = [atom["name"], atom.get("equivalent_atom", None)] @@ -239,6 +260,12 @@ def is_equivalent_atom_name(self, atom_name: str) -> bool: return True return False + # use once the attribute is deprecated + #@property + #def used_equivalent_atom(self): + # return self.is_equivalent_atom_name(self.used_atom) + + def is_acceptor(self, atom_name) -> bool: """Determine if given atom_name for current molecule is an acceptor. @@ -270,20 +297,6 @@ def is_donor(self, atom_name) -> bool: return atom["mode"] == "donor" return False - # deprecated? change? - @property - def alternativ_name(self) -> str: - """Alternative name for the residue, e.g. the corresponding name for the protonated/deprotonated form. - - Returns - ------- - str - The alternative name - """ - for name in self.parameters.keys(): - if name != self.current_name: - return name - # NOTE: this is a bug! def get_idx_for_atom_name(self, query_atom_name: str) -> int: for idx, atom_name in zip(self.atom_idxs, self.atom_names): diff --git a/protex/system.py b/protex/system.py index abaa2f1b..61f02202 100644 --- a/protex/system.py +++ b/protex/system.py @@ -90,7 +90,7 @@ def __init__( self, states: list[dict[str, dict[str, str]]], allowed_updates: dict[frozenset[str], dict[str, float]], - legacy_mode: bool = True, + legacy_mode: bool = False, ) -> None: # store names in variables, in case syntax for states dict changes self._atom_name: str = "atom_name" diff --git a/protex/tests/test_system.py b/protex/tests/test_system.py index d0648f53..a2a24a08 100644 --- a/protex/tests/test_system.py +++ b/protex/tests/test_system.py @@ -43,9 +43,10 @@ from ..reporter import ChargeReporter, EnergyReporter from ..system import ProtexSystem, ProtexTemplates from ..testsystems import ( - IM1H_IM1, + #IM1H_IM1, IM1H_IM1_2, - OAC_HOAC, + #OAC_HOAC, + OAC_HOAC_2, OAC_HOAC_H2OAC, generate_h2oac_system, generate_im1h_oac_dummy_system, @@ -55,6 +56,9 @@ ) from ..update import NaiveMCUpdate, StateUpdate +# to check with new syntax +IM1H_IM1 = IM1H_IM1_2 +OAC_HOAC = OAC_HOAC_2 ### # H2OAC neue templates class test @@ -520,17 +524,26 @@ def test_create_IonicLiquidTemplate(): templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) - r = templates.get_residue_name_for_coupled_state("OAC") - assert r == "HOAC" - r = templates.get_residue_name_for_coupled_state("HOAC") - assert r == "OAC" - r = templates.get_residue_name_for_coupled_state("IM1H") - assert r == "IM1" + # r = templates.get_residue_name_for_coupled_state("OAC") + # assert r == "HOAC" + # r = templates.get_residue_name_for_coupled_state("HOAC") + # assert r == "OAC" + # r = templates.get_residue_name_for_coupled_state("IM1H") + # assert r == "IM1" + r = templates.get_other_resnames("OAC") + assert r == ["HOAC"] + r = templates.get_other_resnames("HOAC") + assert r == ["OAC"] + r = templates.get_other_resnames("IM1H") + assert r == ["IM1"] print("###################") assert templates.pairs == [["OAC", "HOAC"], ["IM1H", "IM1"]] - assert templates.states["IM1H"]["atom_name"] == "H7" - assert templates.states["IM1"]["atom_name"] == "N2" + assert templates.get_atom_names_for("IM1H") == ["H7"] + assert templates.get_atom_names_for("IM1") == ["N2"] + + #assert templates.states["IM1H"]["atom_name"] == "H7" + #assert templates.states["IM1"]["atom_name"] == "N2" assert sorted(templates.names) == sorted(["OAC", "HOAC", "IM1H", "IM1"]) print(templates.allowed_updates) diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index 46350732..6f3fea3b 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -2354,7 +2354,7 @@ def test_h2oac(): def test_exchange_positions(): - simulation = generate_single_im1h_oac_system(use_plugin=False) + simulation = generate_single_im1h_oac_system(use_plugin=True) allowed_updates = {} allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.165, "prob": 1} templates = ProtexTemplates( @@ -2386,41 +2386,53 @@ def test_exchange_positions(): pos_neu = positions_neu[idxs] for i in range(len(names)): print(names[i], oac_pos[i], pos_neu[i]) - bonded_to_used_atom = [] - bonded_to_other_atom = [] - for atom in oac.residue.external_bonds(): - print(atom) - if ionic_liquid.system.isVirtualSite(35): #need to get the index of LPs, iterate over system particles - print("HIer sind wir") - virtual_site = ionic_liquid.system.getVirtualSite(35) - print(dir(virtual_site)) - print(virtual_site.getNumParticles()) - print(virtual_site.getParticle(0)) #thats the index i want - print(virtual_site.getParticle(1)) - print(virtual_site.getParticle(2)) - for bond in oac.residue.bonds(): - atoms = (bond.atom1.name, bond.atom2.name) - print(atoms) - if "O1" in atoms: - bonded_to_used_atom.extend([bond.atom1, bond.atom2]) - if "O2" in atoms: - bonded_to_other_atom.extend([bond.atom1, bond.atom2]) - bonded_to_used_atom = set(bonded_to_used_atom) - bonded_to_other_atom = set(bonded_to_other_atom) - print(bonded_to_other_atom) - print(bonded_to_used_atom) - - #um noch drude force zu kriegen - # Get the DrudeForce object - forces = system.getForces() - for force in forces: - if isinstance(force, DrudeForce): - drude_force = force - - # Get the bonds between parent and drude atoms - bond_list = [] - for i in range(drude_force.getNumParticles()): - p1, p2, length, k = drude_force.getParticleParameters(i) - if p1 != p2: - bond_list.append((p1, p2)) + + ionic_liquid.simulation.context.setPositions(positions_neu) + ionic_liquid.simulation.step(1) + positions = ionic_liquid.simulation.context.getState( + getPositions=True + ).getPositions(asNumpy=True) + oac_pos_neu = positions[idxs] + for i in range(len(names)): + print(names[i], oac_pos[i], pos_neu[i], oac_pos_neu[i]) + + + + # bonded_to_used_atom = [] + # bonded_to_other_atom = [] + # for atom in oac.residue.external_bonds(): + # print(atom) + # if ionic_liquid.system.isVirtualSite(35): #need to get the index of LPs, iterate over system particles + # print("HIer sind wir") + # virtual_site = ionic_liquid.system.getVirtualSite(35) + # print(dir(virtual_site)) + # print(virtual_site.getNumParticles()) + # print(virtual_site.getParticle(0)) #thats the index i want + # print(virtual_site.getParticle(1)) + # print(virtual_site.getParticle(2)) + # for bond in oac.residue.bonds(): + # atoms = (bond.atom1.name, bond.atom2.name) + # print(atoms) + # if "O1" in atoms: + # bonded_to_used_atom.extend([bond.atom1, bond.atom2]) + # if "O2" in atoms: + # bonded_to_other_atom.extend([bond.atom1, bond.atom2]) + # bonded_to_used_atom = set(bonded_to_used_atom) + # bonded_to_other_atom = set(bonded_to_other_atom) + # print(bonded_to_other_atom) + # print(bonded_to_used_atom) + + # #um noch drude force zu kriegen + # # Get the DrudeForce object + # forces = system.getForces() + # for force in forces: + # if isinstance(force, DrudeForce): + # drude_force = force + + # # Get the bonds between parent and drude atoms + # bond_list = [] + # for i in range(drude_force.getNumParticles()): + # p1, p2, length, k = drude_force.getParticleParameters(i) + # if p1 != p2: + # bond_list.append((p1, p2)) diff --git a/protex/update.py b/protex/update.py index 2ed2b7da..987ce502 100644 --- a/protex/update.py +++ b/protex/update.py @@ -90,7 +90,7 @@ def dump(self, fname: str) -> None: pass @abstractmethod - def _update(self, candidates: list[tuple], nr_of_steps: int) -> None: + def _update(self, candidates: list[tuple[Residue,Residue]], nr_of_steps: int) -> None: pass def _adapt_probabilities( @@ -310,7 +310,7 @@ def _reorient_atoms(self, candidate, positions, positions_copy): return positions - def _update(self, candidates: list[tuple], nr_of_steps: int) -> None: + def _update(self, candidates: list[tuple[Residue,Residue]], nr_of_steps: int) -> None: logger.info("called _update") # get current state @@ -473,8 +473,39 @@ def dump(self, fname: str) -> None: ] # enusre correct order of arguments with open(fname, "wb") as outp: pickle.dump(to_pickle, outp, pickle.HIGHEST_PROTOCOL) + + def _get_atom_name_of_alternativ_resname(self, acceptor): + #outsourced this bit because we should really change it - def _reorient_atoms(self, candidate: tuple[Residue], positions, positions_copy): + # atom name of acceptor alternative is the H that used to be the dummy H + # this may be a bit problematic, if the names do not correspond... + # ATTENTION: Bad coding comes here... + bonded_atoms_to_acceptor = [] + atom_name = acceptor.used_atom + if acceptor.is_equivalent_atom_name(acceptor.used_atom): + #use the name where the atom is actually bond to + atom_name = acceptor.get_atom_name_from_equivalent_name(acceptor.used_atom) + for bond in acceptor.residue.bonds(): + #add the name to the list which is not the used_atom name, but a bond + if bond.atom1.name == atom_name: + bonded_atoms_to_acceptor.append(bond.atom2.name) + elif bond.atom2.name == atom_name: + bonded_atoms_to_acceptor.append(bond.atom1.name) + #now we hope, that the dummy atom name and the real atom name of the corresponding acceptor have the same name! + for atom in acceptor.states[acceptor.alternativ_resname]["atoms"]: + print(atom) + if atom["name"] in bonded_atoms_to_acceptor: + #we just use the first occuence, if there are more, well.. hopefully that does not happen + atom_name_of_alternativ_resname = atom["name"] + return atom_name_of_alternativ_resname + #break + else: + raise RuntimeError("Well that's bad... Contact the developer team or name the Dummy atom and correspoding real atom the same.") + + def _update_drude_lp_positions(): + raise NotImplementedError("This function is currently not implemented.") + + def _reorient_atoms(self, candidate: tuple[Residue, Residue], positions, positions_copy): # Function to reorient atoms if the equivalent atom was used for shortest distance # exchange positions of atom and equivalent atom # and set the position of the "new" H @@ -491,9 +522,9 @@ def _reorient_atoms(self, candidate: tuple[Residue], positions, positions_copy): # if residue.used_equivalent_atom: if residue.is_equivalent_atom_name(residue.used_atom): equivalent_name = residue.used_atom + equivalent_idx = residue.get_idx_for_atom_name(equivalent_name) atom_name = residue.get_atom_name_from_equivalent_name(equivalent_name) atom_idx = residue.get_idx_for_atom_name(atom_name) - equivalent_idx = residue.get_idx_for_atom_name(equivalent_name) pos_atom = positions_copy[atom_idx] print(f"{pos_atom=}") @@ -506,6 +537,8 @@ def _reorient_atoms(self, candidate: tuple[Residue], positions, positions_copy): print( f"setting position of {atom_name} to {positions[atom_idx]} and {equivalent_name} to {positions[equivalent_idx]}" ) + #maybe for later to not have to rely on the simulation.step() call to update drude and lp positions + #self._update_drude_lp_positions() # set new H position: if res1.is_donor(res1.used_atom): @@ -541,28 +574,38 @@ def _reorient_atoms(self, candidate: tuple[Residue], positions, positions_copy): pos_donated_h - pos_acceptor_atom ) # set position at ca. 1 angstrom from acceptor -> more stable - # atom name of acceptor alternative is the H that used to be the dummy H - # idx_accepted_h = acceptor.get_idx_for_atom_name( - # self.ionic_liquid.templates.get_atom_name_for(acceptor.alternativ_name) - # ) + + atom_name_of_alternativ_resname = self._get_atom_name_of_alternativ_resname(acceptor) + # the residue resname state does not matter for the get_idx_for_atom_name function + idx_accepted_h = acceptor.get_idx_for_atom_name(atom_name_of_alternativ_resname) # update position of the once-dummy H on the acceptor - original H line - # positions[idx_accepted_h] = pos_accepted_h + positions[idx_accepted_h] = pos_accepted_h - # print( - # f"donated H: {pos_donated_h}, acceptor atom: {pos_acceptor_atom}, H set to: {pos_accepted_h}" - # ) + print( + f"donated H: {pos_donated_h}, acceptor atom: {pos_acceptor_atom}, H set to: {pos_accepted_h}" + ) return positions - def _update(self, candidates: list[tuple], nr_of_steps: int) -> None: + def _update(self, candidates: list[tuple[Residue,Residue]], nr_of_steps: int) -> None: logger.info("called _update") # get current state - state = self.ionic_liquid.simulation.context.getState(getEnergy=True) + state = self.ionic_liquid.simulation.context.getState(getEnergy=True, getPositions=True) # get initial energy initial_e = state.getPotentialEnergy() if np.isnan(initial_e._value): raise RuntimeError(f"Energy is {initial_e}") + + if self.reorient: + positions = state.getPositions(asNumpy=True) + positions_copy = copy.deepcopy(positions) + for candidate_tuple in candidates: + positions = self._reorient_atoms(candidate_tuple, positions, positions_copy) + # important! Positions of corresponding drude particle and lonepairs are not changed + # tehy get automatically updates after the next simulation step + #TODO: maybe add it manually to the _reorient_atoms function + self.ionic_liquid.simulation.context.setPositions(positions) logger.info("Start changing states ...") assert nr_of_steps > 1, "Use an update step number of at least 2." @@ -601,21 +644,12 @@ def _update(self, candidates: list[tuple], nr_of_steps: int) -> None: self.ionic_liquid.simulation.step(1) - if self.reorient: - positions = self.ionic_liquid.simulation.context.getState( - getPositions=True - ).getPositions(asNumpy=True) - - positions_copy = copy.deepcopy(positions) - for candidate in candidates: - if self.reorient: - positions = self._reorient_atoms(candidate, positions, positions_copy) # update_names(*candidate) candidate1_residue, candidate2_residue = candidate # after the update is finished the current_name attribute is updated (and since alternative_name depends on current_name it too is updated) - candidate1_residue.update_name - candidate2_residue.update_name + candidate1_residue.update_resname + candidate2_residue.update_resname # candidate1_residue.current_name = candidate1_residue.alternativ_name # candidate2_residue.current_name = candidate2_residue.alternativ_name From 6e109da76e77fc7924185697ad13f11c1a16d45f Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 9 Mar 2023 15:38:19 +0000 Subject: [PATCH 10/22] =?UTF-8?q?=F0=9F=9B=A0=EF=B8=8F=20[pre-commit.ci]?= =?UTF-8?q?=20Auto=20format=20from=20pre-commit.com=20hooks?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- protex/residue.py | 6 +++--- protex/tests/test_update.py | 1 - protex/update.py | 8 ++++---- 3 files changed, 7 insertions(+), 8 deletions(-) diff --git a/protex/residue.py b/protex/residue.py index 1fb88613..8c198b4a 100644 --- a/protex/residue.py +++ b/protex/residue.py @@ -140,7 +140,7 @@ def update_resname(self): self.current_name = new_name self.used_atom = None - + @property def alternativ_resname(self) -> str: """Alternative name for the residue, e.g. the corresponding name for the protonated/deprotonated form. @@ -152,7 +152,7 @@ def alternativ_resname(self) -> str: """ if self.used_atom is None: raise RuntimeError("Currently no atom is selected that was used for the update. Determination of the alternative atom is not possible. Define self.used_atom first.") - # check position in ordered names and then decide if go to left (= less H -> donated), or right ->more H + # check position in ordered names and then decide if go to left (= less H -> donated), or right ->more H current_pos = self.ordered_names.index(self.current_name) mode = self.get_mode_for() new_name = self.ordered_names[current_pos + self._get_shift(mode)] @@ -175,7 +175,7 @@ def get_mode_for(self, atom_name: str | None = None) -> str: raise RuntimeError("Either set self.used_atom or supply an atom name!") if atom_name is None: atom_name = self.used_atom - + for atom in self.states[self.current_name]["atoms"]: # also check if it is an equivalent atom, then the transfer is also fine possible_atom_names = [atom["name"], atom.get("equivalent_atom", None)] diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index 6f3fea3b..c2a2592b 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -2435,4 +2435,3 @@ def test_exchange_positions(): # p1, p2, length, k = drude_force.getParticleParameters(i) # if p1 != p2: # bond_list.append((p1, p2)) - diff --git a/protex/update.py b/protex/update.py index 987ce502..94fd6c01 100644 --- a/protex/update.py +++ b/protex/update.py @@ -473,9 +473,9 @@ def dump(self, fname: str) -> None: ] # enusre correct order of arguments with open(fname, "wb") as outp: pickle.dump(to_pickle, outp, pickle.HIGHEST_PROTOCOL) - + def _get_atom_name_of_alternativ_resname(self, acceptor): - #outsourced this bit because we should really change it + #outsourced this bit because we should really change it # atom name of acceptor alternative is the H that used to be the dummy H # this may be a bit problematic, if the names do not correspond... @@ -574,7 +574,7 @@ def _reorient_atoms(self, candidate: tuple[Residue, Residue], positions, positio pos_donated_h - pos_acceptor_atom ) # set position at ca. 1 angstrom from acceptor -> more stable - + atom_name_of_alternativ_resname = self._get_atom_name_of_alternativ_resname(acceptor) # the residue resname state does not matter for the get_idx_for_atom_name function idx_accepted_h = acceptor.get_idx_for_atom_name(atom_name_of_alternativ_resname) @@ -596,7 +596,7 @@ def _update(self, candidates: list[tuple[Residue,Residue]], nr_of_steps: int) -> initial_e = state.getPotentialEnergy() if np.isnan(initial_e._value): raise RuntimeError(f"Energy is {initial_e}") - + if self.reorient: positions = state.getPositions(asNumpy=True) positions_copy = copy.deepcopy(positions) From 472aeeff850b35db49e9748ff1d8c7747fe5c0f9 Mon Sep 17 00:00:00 2001 From: florianj77 Date: Thu, 9 Mar 2023 16:43:30 +0100 Subject: [PATCH 11/22] namefix --- protex/residue.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/protex/residue.py b/protex/residue.py index 1fb88613..65c73db9 100644 --- a/protex/residue.py +++ b/protex/residue.py @@ -509,7 +509,7 @@ def _get_NonbondedForce_parameters_at_lambda(self, lamb: float) -> list[list[int # returns interpolated sorted nonbonded Forces. assert lamb >= 0 and lamb <= 1 current_name = self.current_name - new_name = self.alternativ_name + new_name = self.alternativ_resname nonbonded_parm_old = [ parm for parm in self.parameters[current_name]["NonbondedForce"] @@ -603,7 +603,7 @@ def _get_HarmonicBondForce_parameters_at_lambda(self, lamb): assert lamb >= 0 and lamb <= 1 # get the names of new and current state old_name = self.current_name - new_name = self.alternativ_name + new_name = self.alternativ_resname parm_interpolated = [] force_name = "HarmonicBondForce" new_parms_offset = self._get_offset(new_name) @@ -652,7 +652,7 @@ def _get_HarmonicAngleForce_parameters_at_lambda(self, lamb): assert lamb >= 0 and lamb <= 1 # get the names of new and current state old_name = self.current_name - new_name = self.alternativ_name + new_name = self.alternativ_resname parm_interpolated = [] force_name = "HarmonicAngleForce" new_parms_offset = self._get_offset(new_name) @@ -701,7 +701,7 @@ def _get_PeriodicTorsionForce_parameters_at_lambda(self, lamb): assert lamb >= 0 and lamb <= 1 # get the names of new and current state old_name = self.current_name - new_name = self.alternativ_name + new_name = self.alternativ_resname parm_interpolated = [] force_name = "PeriodicTorsionForce" new_parms_offset = self._get_offset(new_name, force_name=force_name) @@ -802,7 +802,7 @@ def _get_CustomTorsionForce_parameters_at_lambda(self, lamb): assert lamb >= 0 and lamb <= 1 # get the names of new and current state old_name = self.current_name - new_name = self.alternativ_name + new_name = self.alternativ_resname parm_interpolated = [] force_name = "CustomTorsionForce" new_parms_offset = self._get_offset(new_name) @@ -858,7 +858,7 @@ def _get_DrudeForce_parameters_at_lambda(self, lamb): assert lamb >= 0 and lamb <= 1 # get the names of new and current state old_name = self.current_name - new_name = self.alternativ_name + new_name = self.alternativ_resname parm_interpolated = [] force_name = "DrudeForce" new_parms_offset = self._get_offset(new_name) From 6dc830e7e2e0a0f37cea7976a2fe19e8ef9739ac Mon Sep 17 00:00:00 2001 From: florianj77 Date: Fri, 10 Mar 2023 14:49:04 +0100 Subject: [PATCH 12/22] working on h2oac implementation --- protex/residue.py | 52 ++-- protex/system.py | 348 ++++++++++------------ protex/tests/test_hpts.py | 32 +- protex/tests/test_residue.py | 49 ++-- protex/tests/test_simulation.py | 7 +- protex/tests/test_system.py | 15 +- protex/tests/test_update.py | 500 ++++++++++++++------------------ protex/testsystems.py | 21 +- protex/update.py | 371 ++++++++---------------- 9 files changed, 577 insertions(+), 818 deletions(-) diff --git a/protex/residue.py b/protex/residue.py index 77ae8d28..c7728d13 100644 --- a/protex/residue.py +++ b/protex/residue.py @@ -36,18 +36,17 @@ class Residue: ---------- residue: openmm.app.topology.Residue The residue from an OpenMM Topology - alternativ_name: str - The name of the corresponding protonated/deprotonated form (eg. OAC for HOAC) + ordered_names: tuple[str,...] + All possible residue states from the most deprotonated to the most protonated one + I.e. (OAC, HOAC, H2OAC) system: openmm.openmm.System The system generated with openMM, where all residues are in - initial_parameters: dict[list] + parameters: dict[list] The parameters for the residue - alternativ_parameters: dict[list] - The parameters for the alternativ (protonated/deprotonated) state pair_12_13_exclusion_list: list 1-2 and 1-3 exclusions in the system - has_equivalent_atoms: tuple[bool,bool] - if original name and alternative name have equivalent atoms + states: dict[str,dict[str,list[dict[str,str]]]] + all the state information for a specific resname and all corresponding resname Attributes ---------- @@ -57,6 +56,8 @@ class Residue: The name of the residue given by the OpenMM Residue, will not change throughout the simulation(?) current_name: str The current name of the residue, depending on the protonation state + ordered_names: tuple[str,...] + All possible residue states from the most deprotonated to the most protonated one atom_idxs: list[int] List of all atom indices belonging to that residue atom_names; list[str] @@ -70,8 +71,10 @@ class Residue: The system generated with openMM, where all residues are in pair_12_13_list: list 1-2 and 1-3 exclusions in the system - equivalent_atoms: dict[str, bool] - if orignal_name and alternative name have equivalent atoms + states: dict[str,dict[str,list[dict[str,str]]]] + all the state information for a specific resname and all corresponding resname + used_atom: str | None + usually None, during an update process it specifies the atom that was used """ def __init__( @@ -81,8 +84,6 @@ def __init__( system, parameters, pair_12_13_exclusion_list, - # has_equivalent_atoms, - # modes, states, ) -> None: self.residue = residue @@ -91,24 +92,12 @@ def __init__( self.ordered_names = ordered_names self.atom_idxs = [atom.index for atom in residue.atoms()] self.atom_names = [atom.name for atom in residue.atoms()] - # self.parameters = { - # self.original_name: inital_parameters, - # alternativ_name: alternativ_parameters, - # } self.parameters = parameters self.record_charge_state = [] self.system = system self.record_charge_state.append(self.endstate_charge) # Not used anywhere? self.pair_12_13_list = pair_12_13_exclusion_list - # self.equivalent_atoms: dict[str, bool] = { - # self.original_name: has_equivalent_atoms[0], - # self.alternativ_name: has_equivalent_atoms[1], - # } - # self.has_equivalent_atoms = has_equivalent_atoms - # self.modes = modes self.states = states - # self.equivalent_atom_pos_in_list: int = None - self.used_equivalent_atom: bool = False self.used_atom: str | None = None def __str__(self) -> str: @@ -254,16 +243,25 @@ def is_equivalent_atom_name(self, atom_name: str) -> bool: True if the atom_name matches the equivalent atom, false otherwise """ - assert atom_name is not None + assert atom_name is not None #just to make sure... for atom in self.states[self.current_name]["atoms"]: if atom_name == atom.get("equivalent_atom", None): return True return False # use once the attribute is deprecated - #@property - #def used_equivalent_atom(self): - # return self.is_equivalent_atom_name(self.used_atom) + @property + def used_equivalent_atom(self) -> bool: + """Determine if the equivalent atom was used for the update. + + Returns + ------- + bool + True if the equivalent atom was used, false otherwise + """ + if self.used_atom is None: + raise RuntimeError("Currently no atom is selected that was used for the update. Determination if it is the equivalent atom is therefore noot possible. Define self.used_atom first.") + return self.is_equivalent_atom_name(self.used_atom) def is_acceptor(self, atom_name) -> bool: diff --git a/protex/system.py b/protex/system.py index 61f02202..9626e10d 100644 --- a/protex/system.py +++ b/protex/system.py @@ -34,10 +34,10 @@ class ProtexTemplates: .. code-block:: python - IM1H_IM1 = { "IM1H": {"atom_name": "H7", "canonical_name": "IM1"}, - "IM1": {"atom_name": "N2", "canonical_name": "IM1"} } - OAC_HOAC = { "OAC": {"atom_name": "O2", "canonical_name": "OAC"}, - "HOAC": {"atom_name": "H", "canonical_name": "OAC"} } + IM1H_IM1 = IM1H_IM1 = {"IM1H": {"atoms": [{"name": "H7", "mode": "donor"}]}, + "IM1": {"atoms": [{"name": "N2", "mode": "acceptor"}]} } + OAC_HOAC = OAC_HOAC = {"OAC": {"atoms": [{"name": "O2", "mode": "acceptor", "equivalent_atom": "O1"}]}, + "HOAC": {"atoms": [{"name": "H", "mode": "donor"}]} } states = [IM1H_IM1, OAC_HOAC] allowed_updates: @@ -88,28 +88,24 @@ def load(fname: str) -> ProtexTemplates: def __init__( self, - states: list[dict[str, dict[str, str]]], + states: list[dict[str, dict[str, list[dict[str,str]]]]], allowed_updates: dict[frozenset[str], dict[str, float]], - legacy_mode: bool = False, ) -> None: # store names in variables, in case syntax for states dict changes self._atom_name: str = "atom_name" self._equivalent_atom: str = "equivalent_atom" self.__states = states - self.legacy_mode: bool = legacy_mode + #self.legacy_mode: bool = legacy_mode self.pairs: list[list[str]] = [list(i.keys()) for i in states] # same - self.states: dict[str, dict[str, str]] | dict[ - str, dict[str, list[dict[str, str]]] - ] = dict( # different + self.states: dict[str, dict[str, list[dict[str, str]]]] = dict( # different ChainMap(*states) ) # first check that names are unique? - # self._set_mode() self.names: list[str] = list( # same itertools.chain(*self.pairs) ) # also what about duplicates self.ordered_names: list[ - tuple[str] + tuple[str,...] ] = self._setup_ordered_names() # TODO, needed? self.allowed_updates: dict[frozenset[str], dict[str, float]] = allowed_updates self.overall_max_distance: float = max( @@ -117,27 +113,59 @@ def __init__( ) def get_states(self): - assert not self.legacy_mode return self.__states - def get_all_states_for(self, resname: str): + def get_all_states_for(self, resname: str) -> dict[str,dict[str,list[dict[str,str]]]]: + """Get all the state information for a specific resname and all corresponding resnames. + + Parameters + ---------- + resname : str + The resname + + Returns + ------- + dict[str,dict[str,list[dict[str,str]]]] + A dict with the resname and all information + + Raises + ------ + RuntimeError + If the given resname does not exist + """ # return all info correpsonding to one pair tuple, i.e all for oac,hoac,h2oac current_states = {} - # print(self.pairs) for pair in self.pairs: - # print(pair) if resname in pair: for name in pair: current_states[name] = self.states[name] return current_states raise RuntimeError("Resname {resname} not found. Typo?") - def _setup_ordered_names(self) -> list[tuple[str]]: + def _setup_ordered_names(self) -> list[tuple[str,...]]: # from low H to many H - # TODO: implement - return [("IM1", "IM1H"), ("OAC", "HOAC", "H2OAC")] - - def get_ordered_names_for(self, resname: str) -> tuple[str]: + #from most acceptor to most donor + #i.e. oac -> -1 (one acceptor) + #hoac -> 0 (one acceptor, one donor) + #h2oac -> 1 (one donor) + ordered_names = [] + for pair in self.pairs: + count_dict = {} + for p in pair: + count_dict[p] = 0 + for atom in self.states[p]["atoms"]: + if atom["mode"] == "donor": + count_dict[p] +=1 + elif atom["mode"] == "acceptor": + count_dict[p] -= 1 + sorted_count_dict = tuple(sorted(count_dict, key=lambda k:(count_dict[k],k))) + print(sorted_count_dict) + ordered_names.append(sorted_count_dict) + + return ordered_names + #return [("IM1", "IM1H"), ("OAC", "HOAC", "H2OAC")] + + def get_ordered_names_for(self, resname: str) -> tuple[str,...]: """Get the tuple of the correct resname sequences for a given resname. Parameters @@ -153,33 +181,7 @@ def get_ordered_names_for(self, resname: str) -> tuple[str]: for tup in self.ordered_names: if resname in tup: return tup - return RuntimeError(f"Resname {resname} not found in the present names.") - - # needed? - def _set_mode(self): - allowed_modes = ["acceptor", "donor", "both"] - for name, value in self.states.items(): - # only set mode if it is not supplied by the user - if "mode" in value and value["mode"] != "": - if value["mode"] not in allowed_modes: - raise RuntimeError( - f"Mode for {name} is set to {value['mode']}. It must be one of {allowed_modes}." - ) - logger.info(f"{name} is set as {value['mode']}") - # continue - else: - if "H" in value[self._atom_name]: - # assume that the atom name has a H it is hydrogen and therefor a donor - self.states[name]["mode"] = "donor" - logger.info( - f"Assuming {name} is a donor. If this is wrong set the mode directly by using 'mode': 'acceptor/donor/both'" - ) - else: - # assume accepotor otherwise - self.states[name]["mode"] = "acceptor" - logger.info( - f"Assuming {name} is an acceptor. If this is wrong set the mode directly by using 'mode': 'acceptor/donor/both'" - ) + raise RuntimeError(f"Resname {resname} not found in the present names.") def dump(self, fname: str) -> None: """Pickle the current ProtexTemplates object. @@ -205,14 +207,12 @@ def get_mode_for(self, resname: str, atom_name: str) -> str: str The mode of the given resname """ - assert not self.legacy_mode # only in not legacy available - for atom in self.states[resname]["atoms"]: if atom["name"] == atom_name: return atom["mode"] return RuntimeError("There was a problem.") - def get_modes_for(self, resname: str) -> list[tuple[str]]: + def get_modes_for(self, resname: str) -> list[tuple[str, str]]: """Get the modes for the given residue. Parameters @@ -225,30 +225,29 @@ def get_modes_for(self, resname: str) -> list[tuple[str]]: list[tuple[str]] Tuple of atom name and mode for all different names defined in this resname """ - assert not self.legacy_mode # only in not legacy available modes = [] for atom in self.states[resname]["atoms"]: modes.append((atom["name"], atom["mode"])) return modes - def get_atom_name_for(self, resname: str) -> str: - """Get the atom name for a specific residue. + # def get_atom_name_for(self, resname: str) -> str: + # """Get the atom name for a specific residue. - Parameters - ---------- - resname : str - The residue name + # Parameters + # ---------- + # resname : str + # The residue name - Returns - ------- - str - The atom name - """ - assert self.legacy_mode + # Returns + # ------- + # str + # The atom name + # """ + # assert self.legacy_mode - return self.states[resname][self._atom_name] + # return self.states[resname][self._atom_name] - def get_atom_names_for(self, resname: str) -> str: + def get_atom_names_for(self, resname: str) -> list[str]: """Get the atom names for a specific residue. Parameters @@ -261,62 +260,63 @@ def get_atom_names_for(self, resname: str) -> str: str The atom name """ - assert not self.legacy_mode names = [] for atom in self.states[resname]["atoms"]: names.append(atom["name"]) return names - def has_equivalent_atom(self, resname: str, atom_name: str | None = None) -> bool: - """Check if a given residue has an equivalent atom defined. + # deprecated? + # def has_equivalent_atom(self, resname: str, atom_name: str | None = None) -> bool: + # """Check if a given residue has an equivalent atom defined. - Parameters - ---------- - resname : str - The residue name + # Parameters + # ---------- + # resname : str + # The residue name - Returns - ------- - bool - True if this residue has an equivalent atom defined, false otherwise - """ - if atom_name is None: - assert self.legacy_mode + # Returns + # ------- + # bool + # True if this residue has an equivalent atom defined, false otherwise + # """ + # if atom_name is None: + # assert self.legacy_mode - return self._equivalent_atom in self.states[resname] + # return self._equivalent_atom in self.states[resname] - assert not self.legacy_mode + # assert not self.legacy_mode - for atom in self.states[resname]["atoms"]: - if atom["name"] == atom_name: - return self._equivalent_atom in atom - raise RuntimeError("Something went wrong") + # for atom in self.states[resname]["atoms"]: + # if atom["name"] == atom_name: + # return self._equivalent_atom in atom + # raise RuntimeError("Something went wrong") - def get_equivalent_atom_for( - self, resname: str, atom_name: str | None = None - ) -> str: - """Get the name of the equivalent atom for a given residue name. + # deprecated? + # def get_equivalent_atom_for( + # self, resname: str, atom_name: str | None = None + # ) -> str: + # """Get the name of the equivalent atom for a given residue name. - Parameters - ---------- - resname : str - The residue name + # Parameters + # ---------- + # resname : str + # The residue name - Returns - ------- - str - The atom name - """ - if atom_name is None: - assert self.legacy_mode - return self.states[resname][self._equivalent_atom] + # Returns + # ------- + # str + # The atom name + # """ + # if atom_name is None: + # assert self.legacy_mode + # return self.states[resname][self._equivalent_atom] - assert not self.legacy_mode + # assert not self.legacy_mode - for atom in self.states[resname]["atoms"]: - if atom["name"] == atom_name: - return atom[self._equivalent_atom] - raise RuntimeError("Something went wrong") + # for atom in self.states[resname]["atoms"]: + # if atom["name"] == atom_name: + # return atom[self._equivalent_atom] + # raise RuntimeError("Something went wrong") def get_update_value_for(self, residue_set: frozenset[str], property: str) -> float: """Return the value in the allowed updates dictionary. @@ -387,48 +387,41 @@ def set_update_value_for( ) # Not used - def set_allowed_updates( - self, allowed_updates: dict[frozenset[str], dict[str, float]] - ) -> None: - self.allowed_updates = allowed_updates - - # Not used(?) - # def get_canonical_name(self, name: str) -> str: - # assert name in self.names - # for state in self.states: - # if name in state: - # return self.states[name]["canonical_name"] + # def set_allowed_updates( + # self, allowed_updates: dict[frozenset[str], dict[str, float]] + # ) -> None: + # self.allowed_updates = allowed_updates - # this one is the problematic one - def get_residue_name_for_coupled_state(self, name: str): - """get_residue_name_of_paired_ion returns the paired residue name given a residue name. + # this one is the problematic one, deprecated + # def get_residue_name_for_coupled_state(self, name: str): + # """get_residue_name_of_paired_ion returns the paired residue name given a residue name. - Parameters - ---------- - name : str - residue name + # Parameters + # ---------- + # name : str + # residue name - Returns - ------- - str + # Returns + # ------- + # str - Raises - ------ - RuntimeError - is raised if no paired residue name can be found - """ - assert self.legacy_mode - assert name in self.names + # Raises + # ------ + # RuntimeError + # is raised if no paired residue name can be found + # """ + # assert self.legacy_mode, "Use get_other_resnames" + # assert name in self.names - for pair in self.pairs: - if name in pair: - state_1, state_2 = pair - if state_1 == name: - return state_2 - else: - return state_1 - else: - raise RuntimeError("something went wrong") + # for pair in self.pairs: + # if name in pair: + # state_1, state_2 = pair + # if state_1 == name: + # return state_2 + # else: + # return state_1 + # else: + # raise RuntimeError("something went wrong") def get_other_resnames(self, resname: str) -> list[str]: """Return the corresponding alternative resname to the given one. @@ -448,7 +441,6 @@ def get_other_resnames(self, resname: str) -> list[str]: RuntimeError The given resname does not exist """ - assert not self.legacy_mode assert resname in self.names for pair in self.pairs: if resname in pair: @@ -741,90 +733,42 @@ def _set_initial_states(self) -> list: # for each residue type get forces for r in self.topology.residues(): name = r.name - # name_of_paired_ion = self.templates.get_residue_name_for_coupled_state(name) other_names = self.templates.get_other_resnames(name) - ### do something like this, to precess meoh without having a template - #### problem: residues for psf are collected this way - # if name in self.templates.names: - # name_of_paired_ion = self.templates.get_residue_name_for_coupled_state(name) - # if name in templates or name_of_paired_ion in templates: - # continue - - # templates[name] = self._extract_templates(name) - # templates[name_of_paired_ion] = self._extract_templates(name_of_paired_ion) - - # if name in templates or name_of_paired_ion in templates: - if name in templates or all(oname in templates for oname in other_names): + # skip if name or all corresponding names are already in the template + if name in templates and all(oname in templates for oname in other_names): continue templates[name] = self._extract_templates(name) for oname in other_names: templates[oname] = self._extract_templates(oname) - # templates[name_of_paired_ion] = self._extract_templates(name_of_paired_ion) for r in self.topology.residues(): name = r.name if name in self.templates.names: - # name_of_paired_ion = self.templates.get_residue_name_for_coupled_state(name) - other_names = self.templates.get_other_resnames(name) + ordered_names = self.templates.get_ordered_names_for(name) + assert name in ordered_names parameters = {} - # has_equivalent_atoms = {} - # modes = {} - parameters[name] = templates[name] - # has_equivalent_atoms[name] = self.templates.has_equivalent_atom(name) - # modes[name] = self.templates.get_modes_for(name) - for oname in other_names: + for oname in ordered_names: parameters[oname] = templates[oname] - # has_equivalent_atoms[oname] = self.templates.has_equivalent_atom( - # oname - # ) - # modes[oname] = self.templates.get_modes_for(oname) - + for name1, name2 in itertools.combinations(parameters, 2): # check that we have the same number of parameters self._check_nr_of_forces( parameters[name1], parameters[name2], name1, name2 ) - # parameters_state1 = templates[name] - # parameters_state2 = templates[name_of_paired_ion] - # check that we have the same number of parameters - # self._check_nr_of_forces( - # parameters_state1, parameters_state2, name, name_of_paired_ion - # ) - residue = Residue( r, - self.templates.get_ordered_names_for(name), + ordered_names, self.system, parameters, pair_12_13_list, - # has_equivalent_atoms, - # modes, self.templates.get_all_states_for(name), ) residues.append(residue) - - # residues.append( - # Residue( - # r, - # name_of_paired_ion, - # self.system, - # parameters_state1, - # parameters_state2, - # pair_12_13_list, - # ( - # self.templates.has_equivalent_atom(name), - # self.templates.has_equivalent_atom(name_of_paired_ion), - # ), - # ) - # ) - residues[ - -1 - ].current_name = ( - name # Why, isnt it done in the initializer of Residue? - ) + # Why, isnt it done in the initializer of Residue? + residues[-1].current_name = (name) else: raise RuntimeError( diff --git a/protex/tests/test_hpts.py b/protex/tests/test_hpts.py index cdfdd7dc..84f20d91 100644 --- a/protex/tests/test_hpts.py +++ b/protex/tests/test_hpts.py @@ -205,16 +205,16 @@ def test_create_IonicLiquidTemplate(): [OAC_HOAC, IM1H_IM1, HPTSH_HPTS, MEOH_MEOH2], (allowed_updates) ) - r = templates.get_residue_name_for_coupled_state("OAC") - assert r == "HOAC" - r = templates.get_residue_name_for_coupled_state("HOAC") - assert r == "OAC" - r = templates.get_residue_name_for_coupled_state("IM1H") - assert r == "IM1" - r = templates.get_residue_name_for_coupled_state("HPTS") - assert r == "HPTSH" - r = templates.get_residue_name_for_coupled_state("MEOH") - assert r == "MEOH2" + r = templates.get_other_resnames("OAC") + assert r == ["HOAC"] + r = templates.get_other_resnames("HOAC") + assert r == ["OAC"] + r = templates.get_other_resnames("IM1H") + assert r == ["IM1"] + r = templates.get_other_resnames("HPTS") + assert r == ["HPTSH"] + r = templates.get_other_resnames("MEOH") + assert r == ["MEOH2"] print("###################") assert templates.pairs == [ @@ -223,12 +223,12 @@ def test_create_IonicLiquidTemplate(): ["HPTSH", "HPTS"], ["MEOH", "MEOH2"], ] - assert templates.states["IM1H"]["atom_name"] == "H7" - assert templates.states["IM1"]["atom_name"] == "N2" - assert templates.states["HPTS"]["atom_name"] == "O7" - assert templates.states["HPTSH"]["atom_name"] == "H7" - assert templates.states["MEOH"]["atom_name"] == "O1" - assert templates.states["MEOH2"]["atom_name"] == "HO2" + assert templates.states["IM1H"]["atoms"][0]["name"] == "H7" + assert templates.states["IM1"]["atoms"][0]["name"] == "N2" + assert templates.states["HPTS"]["atoms"][0]["name"] == "O7" + assert templates.states["HPTSH"]["atoms"][0]["name"] == "H7" + assert templates.states["MEOH"]["atoms"][0]["name"] == "O1" + assert templates.states["MEOH2"]["atoms"][0]["name"] == "HO2" assert sorted(templates.names) == sorted( ["OAC", "HOAC", "IM1H", "IM1", "HPTS", "HPTSH", "MEOH", "MEOH2"] diff --git a/protex/tests/test_residue.py b/protex/tests/test_residue.py index e3f256d8..1add73fa 100644 --- a/protex/tests/test_residue.py +++ b/protex/tests/test_residue.py @@ -64,6 +64,9 @@ from ..update import NaiveMCUpdate, StateUpdate LOGGER = logging.getLogger(__name__) +ALLOWED_UPDATES = {} +ALLOWED_UPDATES[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} +ALLOWED_UPDATES[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} ########################################### # Short tests with only single moleucle box @@ -73,11 +76,9 @@ def test_update_single(): check if the parameters before and after have changed. """ simulation = generate_single_im1h_oac_system(use_plugin=False) - allowed_updates = {} - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} + - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWED_UPDATES) ionic_liquid = ProtexSystem(simulation, templates) FORCES = [ @@ -202,13 +203,18 @@ def get_quantities(forces_dict, name): if isinstance(value, mm.unit.Quantity): quantities.append(value) return quantities - + + used_atoms = {"IM1H": "H7", "OAC": "O2", "IM1": "N2", "HOAC": "H"} for residue in ionic_liquid.residues: LOGGER.debug(f"Processing {residue}") - res_name = residue.current_name - alternativ_name = residue.alternativ_name - forces_orig = residue.parameters[res_name] - forces_alternativ = residue.parameters[alternativ_name] + names = residue.ordered_names + forces = {} + for name in names: + forces[name] = residue.parameters[name] + #res_name = residue.current_name + #alternativ_name = residue.alternativ_resname + #forces_orig = residue.parameters[residue.current_name] + #forces_alternativ = residue.parameters[alternativ_name] # print(f"hallo2 {residue}") # uses __str__ # print(f"hallo3 {residue=}") # uses __repr__ forces_dict0 = defaultdict(list) @@ -221,11 +227,12 @@ def get_quantities(forces_dict, name): atom_idxs = residue.atom_idxs params0 = get_params(force, force_name, atom_idxs, forces_dict0) - assert forces_dict0 == forces_orig + assert forces[residue.current_name] == forces_dict0 for force in ionic_liquid.system.getForces(): force_name = type(force).__name__ if force_name in FORCES: + residue.used_atom = used_atoms[residue.current_name] residue.update(force_name, 1) ionic_liquid.update_context(force_name) params2 = get_params(force, force_name, atom_idxs, forces_dict1) @@ -233,8 +240,10 @@ def get_quantities(forces_dict, name): for key in forces_dict1: # after update 1 -> changes q1 = get_quantities(forces_dict1, key) - q2 = get_quantities(forces_alternativ, key) + q2 = get_quantities(forces[residue.alternativ_resname], key) assert q1 == q2 + residue.used_atom = None + def test_residues(): @@ -334,27 +343,25 @@ def test_residues(): "LPO22", ] - allowed_updates = {} - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} - - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (ALLOWED_UPDATES)) ionic_liquid = ProtexSystem(simulation, templates) - + #this list assume just the used atoms for the simple protonation scheme + used_atoms = {"IM1H": "H7", "OAC": "O2", "IM1": "N2", "HOAC": "H"} for residue in ionic_liquid.residues: + residue.used_atom = used_atoms[residue.current_name] if residue.residue.name == "IM1H": assert residue.current_name == "IM1H" - assert residue.alternativ_name == "IM1" + assert residue.alternativ_resname == "IM1" if residue.residue.name == "IM1": assert residue.current_name == "IM1" - assert residue.alternativ_name == "IM1H" + assert residue.alternativ_resname == "IM1H" if residue.residue.name == "OAC": assert residue.current_name == "OAC" - assert residue.alternativ_name == "HOAC" + assert residue.alternativ_resname == "HOAC" if residue.residue.name == "HOAC": assert residue.current_name == "HOAC" - assert residue.alternativ_name == "OAC" + assert residue.alternativ_resname == "OAC" assert len(ionic_liquid.residues) == 4 diff --git a/protex/tests/test_simulation.py b/protex/tests/test_simulation.py index 76e455ae..b9c8efec 100644 --- a/protex/tests/test_simulation.py +++ b/protex/tests/test_simulation.py @@ -21,7 +21,6 @@ LOGGER = logging.getLogger(__name__) - @pytest.mark.skipif( os.getenv("CI") == "true", reason="Skipping tests that cannot pass in github actions", @@ -51,7 +50,7 @@ def test_outline(tmp_path): # ionic_liquid.simulation.minimizeEnergy(maxIterations=200) # adding reporter ionic_liquid.simulation.reporters.append( - DCDReporter(f"{tmp_path}/outline1.dcd", 500) + DCDReporter(f"{tmp_path}/outline.dcd", 500) ) ionic_liquid.simulation.reporters.append( @@ -67,7 +66,7 @@ def test_outline(tmp_path): ) ) ionic_liquid.simulation.reporters.append( - DrudeTemperatureReporter(f"{tmp_path}/drude_temp1.out", 500) + DrudeTemperatureReporter(f"{tmp_path}/drude_temp.out", 500) ) ionic_liquid.simulation.reporters.append( @@ -140,7 +139,7 @@ def test_small_box(tmp_path): ) ionic_liquid.simulation.reporters.append( - EnergyReporter(f"{tmp_path}/energy.out", 500) + EnergyReporter(f"{tmp_path}/energy1.out", 500) ) charge_info = {"dcd_save_freq": 500} diff --git a/protex/tests/test_system.py b/protex/tests/test_system.py index a2a24a08..f3e229eb 100644 --- a/protex/tests/test_system.py +++ b/protex/tests/test_system.py @@ -43,11 +43,11 @@ from ..reporter import ChargeReporter, EnergyReporter from ..system import ProtexSystem, ProtexTemplates from ..testsystems import ( - #IM1H_IM1, - IM1H_IM1_2, - #OAC_HOAC, - OAC_HOAC_2, + IM1H_IM1, + OAC_HOAC, OAC_HOAC_H2OAC, + IM1H_IM1_old, + OAC_HOAC_old, generate_h2oac_system, generate_im1h_oac_dummy_system, generate_im1h_oac_system, @@ -56,16 +56,13 @@ ) from ..update import NaiveMCUpdate, StateUpdate -# to check with new syntax -IM1H_IM1 = IM1H_IM1_2 -OAC_HOAC = OAC_HOAC_2 ### # H2OAC neue templates class test ### def test_new_templates(): - states_old = [OAC_HOAC, IM1H_IM1] - states_new = [OAC_HOAC_H2OAC, IM1H_IM1_2] + states_old = [OAC_HOAC_old, IM1H_IM1_old] + states_new = [OAC_HOAC_H2OAC, IM1H_IM1] allowed_updates = {} # allowed updates according to simple protonation scheme allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index c2a2592b..fed6c433 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -16,12 +16,11 @@ import protex +from ..residue import is_allowed_mode_combination from ..system import ProtexSystem, ProtexTemplates from ..testsystems import ( IM1H_IM1, - IM1H_IM1_2, OAC_HOAC, - OAC_HOAC_2, OAC_HOAC_H2OAC, generate_h2oac_system, generate_im1h_oac_dummy_system, @@ -31,6 +30,10 @@ ) from ..update import KeepHUpdate, NaiveMCUpdate, StateUpdate, Update +logger = logging.getLogger(__name__) +ALLOWERD_UPDATES = {} +ALLOWERD_UPDATES[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} +ALLOWERD_UPDATES[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} ############# # small box @@ -38,10 +41,8 @@ def test_create_update(): # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) - allowed_updates = {} - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) + + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) ionic_liquid = ProtexSystem(simulation, templates) try: update = Update(ionic_liquid) @@ -88,11 +89,8 @@ def test_distance_calculation(): # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) # get ionic liquid templates - allowed_updates = {} - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) @@ -109,13 +107,16 @@ def test_distance_calculation(): idx = np.dstack(np.unravel_index(np.argsort(distance.ravel()), shape))[0] distances = [] for candidate_idx1, candidate_idx2 in idx: - residue1 = res_list[candidate_idx1] - residue2 = res_list[candidate_idx2] + residue1, atom_name1 = res_list[candidate_idx1] + # atom_name is either the name or the equivalent_atom name + mode1 = residue1.get_mode_for(atom_name1) + residue2, atom_name2 = res_list[candidate_idx2] + mode2 = residue2.get_mode_for(atom_name2) # is this combination allowed? if ( frozenset([residue1.current_name, residue2.current_name]) - in state_update.ionic_liquid.templates.allowed_updates - ): + in ionic_liquid.templates.allowed_updates.keys() + ) and is_allowed_mode_combination(mode1, mode2): charge_candidate_idx1 = residue1.endstate_charge charge_candidate_idx2 = residue2.endstate_charge @@ -133,91 +134,91 @@ def test_get_and_interpolate_forces(): # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) # get ionic liquid templates - allowed_updates = {} - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) - # test _get*_parameters - int_force_0 = ionic_liquid.residues[0]._get_NonbondedForce_parameters_at_lambda(0.0) - int_force_1 = ionic_liquid.residues[0]._get_NonbondedForce_parameters_at_lambda(1.0) - int_force_01 = ionic_liquid.residues[0]._get_NonbondedForce_parameters_at_lambda( - 0.1 - ) - assert ( - int_force_0[0][0][0]._value * 0.9 + int_force_1[0][0][0]._value * 0.1 - == int_force_01[0][0][0]._value - ) - assert ( - int_force_0[0][0][1]._value * 0.9 + int_force_1[0][0][1]._value * 0.1 - == int_force_01[0][0][1]._value - ) - # exceptions - assert ( - int_force_0[1][0][0]._value * 0.9 + int_force_1[1][0][0]._value * 0.1 - == int_force_01[1][0][0]._value - ) - assert ( - int_force_0[1][0][1]._value * 0.9 + int_force_1[1][0][1]._value * 0.1 - == int_force_01[1][0][1]._value - ) + different_residues = [] + names = [] + prev_name = "" + for residue in ionic_liquid.residues: + name = residue.current_name + if prev_name == name: + continue + different_residues.append(residue) + names.append(name) + prev_name = name + logger.debug(names) + + used_atoms = {"IM1H": "H7", "OAC": "O2", "IM1": "N2", "HOAC": "H"} + for residue in different_residues: + used_atom = used_atoms[residue.current_name] + residue.used_atom = used_atom + + # test _get*_parameters + int_force_0 = residue._get_NonbondedForce_parameters_at_lambda(0.0) + int_force_1 = residue._get_NonbondedForce_parameters_at_lambda(1.0) + int_force_01 = residue._get_NonbondedForce_parameters_at_lambda( 0.1 ) + assert ( + int_force_0[0][0][0]._value * 0.9 + int_force_1[0][0][0]._value * 0.1 + == int_force_01[0][0][0]._value + ) + assert ( + int_force_0[0][0][1]._value * 0.9 + int_force_1[0][0][1]._value * 0.1 + == int_force_01[0][0][1]._value + ) + # exceptions + assert ( + int_force_0[1][0][0]._value * 0.9 + int_force_1[1][0][0]._value * 0.1 + == int_force_01[1][0][0]._value + ) + assert ( + int_force_0[1][0][1]._value * 0.9 + int_force_1[1][0][1]._value * 0.1 + == int_force_01[1][0][1]._value + ) - int_force_0 = ionic_liquid.residues[0]._get_HarmonicBondForce_parameters_at_lambda( - 0.0 - ) - int_force_1 = ionic_liquid.residues[0]._get_HarmonicBondForce_parameters_at_lambda( - 1.0 - ) - int_force_01 = ionic_liquid.residues[0]._get_HarmonicBondForce_parameters_at_lambda( - 0.1 - ) - assert ( - int_force_0[0][0]._value * 0.9 + int_force_1[0][0]._value * 0.1 - == int_force_01[0][0]._value - ) - assert ( - int_force_0[0][1]._value * 0.9 + int_force_1[0][1]._value * 0.1 - == int_force_01[0][1]._value - ) + int_force_0 = residue._get_HarmonicBondForce_parameters_at_lambda( 0.0 ) + int_force_1 = residue._get_HarmonicBondForce_parameters_at_lambda( 1.0 ) + int_force_01 = residue._get_HarmonicBondForce_parameters_at_lambda( 0.1) + assert ( + int_force_0[0][0]._value * 0.9 + int_force_1[0][0]._value * 0.1 + == int_force_01[0][0]._value + ) + assert ( + int_force_0[0][1]._value * 0.9 + int_force_1[0][1]._value * 0.1 + == int_force_01[0][1]._value + ) - int_force_0 = ionic_liquid.residues[0]._get_HarmonicAngleForce_parameters_at_lambda( - 0.0 - ) - int_force_1 = ionic_liquid.residues[0]._get_HarmonicAngleForce_parameters_at_lambda( - 1.0 - ) - int_force_01 = ionic_liquid.residues[ - 0 - ]._get_HarmonicAngleForce_parameters_at_lambda(0.1) - assert ( - int_force_0[0][0]._value * 0.9 + int_force_1[0][0]._value * 0.1 - == int_force_01[0][0]._value - ) - assert ( - int_force_0[0][1]._value * 0.9 + int_force_1[0][1]._value * 0.1 - == int_force_01[0][1]._value - ) - # Drude - # charges, pol - int_force_0 = ionic_liquid.residues[0]._get_DrudeForce_parameters_at_lambda(0.0)[0] - int_force_1 = ionic_liquid.residues[0]._get_DrudeForce_parameters_at_lambda(1.0)[0] - int_force_01 = ionic_liquid.residues[0]._get_DrudeForce_parameters_at_lambda(0.1)[0] - assert ( - int_force_0[0][0]._value * 0.9 + int_force_1[0][0]._value * 0.1 - == int_force_01[0][0]._value - ) - assert ( - int_force_0[0][1]._value * 0.9 + int_force_1[0][1]._value * 0.1 - == int_force_01[0][1]._value - ) - # thole - int_force_0 = ionic_liquid.residues[0]._get_DrudeForce_parameters_at_lambda(0.0)[1] - int_force_1 = ionic_liquid.residues[0]._get_DrudeForce_parameters_at_lambda(1.0)[1] - int_force_01 = ionic_liquid.residues[0]._get_DrudeForce_parameters_at_lambda(0.1)[1] - assert int_force_0[0] * 0.9 + int_force_1[0] * 0.1 == int_force_01[0] + int_force_0 = residue._get_HarmonicAngleForce_parameters_at_lambda( 0.0 ) + int_force_1 = residue._get_HarmonicAngleForce_parameters_at_lambda( 1.0) + int_force_01 = residue._get_HarmonicAngleForce_parameters_at_lambda(0.1) + assert ( + int_force_0[0][0]._value * 0.9 + int_force_1[0][0]._value * 0.1 + == int_force_01[0][0]._value + ) + assert ( + int_force_0[0][1]._value * 0.9 + int_force_1[0][1]._value * 0.1 + == int_force_01[0][1]._value + ) + # Drude + # charges, pol + int_force_0 = residue._get_DrudeForce_parameters_at_lambda(0.0)[0] + int_force_1 = residue._get_DrudeForce_parameters_at_lambda(1.0)[0] + int_force_01 = residue._get_DrudeForce_parameters_at_lambda(0.1)[0] + assert ( + int_force_0[0][0]._value * 0.9 + int_force_1[0][0]._value * 0.1 + == int_force_01[0][0]._value + ) + assert ( + int_force_0[0][1]._value * 0.9 + int_force_1[0][1]._value * 0.1 + == int_force_01[0][1]._value + ) + # thole + int_force_0 = residue._get_DrudeForce_parameters_at_lambda(0.0)[1] + int_force_1 = residue._get_DrudeForce_parameters_at_lambda(1.0)[1] + int_force_01 = residue._get_DrudeForce_parameters_at_lambda(0.1)[1] + assert int_force_0[0] * 0.9 + int_force_1[0] * 0.1 == int_force_01[0] def test_setting_forces(): @@ -240,6 +241,9 @@ def test_setting_forces(): # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) + im1h = ionic_liquid.residues[0] + assert im1h.current_name == "IM1H" + im1h.used_atom = "H7" ################################################## ################################################## # test set*parameters HarmonicBondForce @@ -253,16 +257,16 @@ def test_setting_forces(): idx1 = f[0] idx2 = f[1] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs ): parm_lambda_00.append(f) # update HarmonicBondForce - int_force_0a = ionic_liquid.residues[0]._get_HarmonicBondForce_parameters_at_lambda( + int_force_0a = im1h._get_HarmonicBondForce_parameters_at_lambda( 0.5 ) - ionic_liquid.residues[0]._set_HarmonicBondForce_parameters(int_force_0a) + im1h._set_HarmonicBondForce_parameters(int_force_0a) print("Lambda: 0.5") parm_lambda_05 = [] for force in ionic_liquid.system.getForces(): @@ -272,17 +276,13 @@ def test_setting_forces(): idx1 = f[0] idx2 = f[1] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs ): parm_lambda_05.append(f) # update HarmonicBondForce - int_force_0a = ionic_liquid.residues[0]._get_HarmonicBondForce_parameters_at_lambda( - 1.0 - ) - ionic_liquid.residues[0]._set_HarmonicBondForce_parameters( - int_force_0a, - ) + int_force_0a = im1h._get_HarmonicBondForce_parameters_at_lambda( 1.0) + im1h._set_HarmonicBondForce_parameters( int_force_0a ) print("Lambda: 1.0") parm_lambda_10 = [] for force in ionic_liquid.system.getForces(): @@ -292,8 +292,8 @@ def test_setting_forces(): idx1 = f[0] idx2 = f[1] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs ): parm_lambda_10.append(f) @@ -317,17 +317,15 @@ def test_setting_forces(): idx2 = f[1] idx3 = f[2] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs - and idx3 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs + and idx3 in im1h.atom_idxs ): parm_lambda_00.append(f) # update HarmonicAngleForce - int_force_0a = ionic_liquid.residues[ - 0 - ]._get_HarmonicAngleForce_parameters_at_lambda(0.5) - ionic_liquid.residues[0]._set_HarmonicAngleForce_parameters(int_force_0a) + int_force_0a = im1h._get_HarmonicAngleForce_parameters_at_lambda(0.5) + im1h._set_HarmonicAngleForce_parameters(int_force_0a) print("Lambda: 0.5") parm_lambda_05 = [] for force in ionic_liquid.system.getForces(): @@ -338,16 +336,14 @@ def test_setting_forces(): idx2 = f[1] idx3 = f[2] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs - and idx3 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs + and idx3 in im1h.atom_idxs ): parm_lambda_05.append(f) # update HarmonicAngleForce - int_force_0a = ionic_liquid.residues[ - 0 - ]._get_HarmonicAngleForce_parameters_at_lambda(1.0) - ionic_liquid.residues[0]._set_HarmonicAngleForce_parameters(int_force_0a) + int_force_0a = im1h._get_HarmonicAngleForce_parameters_at_lambda(1.0) + im1h._set_HarmonicAngleForce_parameters(int_force_0a) print("Lambda: 1.0") parm_lambda_10 = [] for force in ionic_liquid.system.getForces(): @@ -358,9 +354,9 @@ def test_setting_forces(): idx2 = f[1] idx3 = f[2] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs - and idx3 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs + and idx3 in im1h.atom_idxs ): parm_lambda_10.append(f) @@ -385,18 +381,16 @@ def test_setting_forces(): idx3 = f[2] idx4 = f[3] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs - and idx3 in ionic_liquid.residues[0].atom_idxs - and idx4 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs + and idx3 in im1h.atom_idxs + and idx4 in im1h.atom_idxs ): parm_lambda_00.append(f) # update PeriodicTorsionForce - int_force_0a = ionic_liquid.residues[ - 0 - ]._get_PeriodicTorsionForce_parameters_at_lambda(0.5) - ionic_liquid.residues[0]._set_PeriodicTorsionForce_parameters(int_force_0a) + int_force_0a = im1h._get_PeriodicTorsionForce_parameters_at_lambda(0.5) + im1h._set_PeriodicTorsionForce_parameters(int_force_0a) print("Lambda: 0.5") parm_lambda_05 = [] for force in ionic_liquid.system.getForces(): @@ -408,18 +402,16 @@ def test_setting_forces(): idx3 = f[2] idx4 = f[3] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs - and idx3 in ionic_liquid.residues[0].atom_idxs - and idx4 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs + and idx3 in im1h.atom_idxs + and idx4 in im1h.atom_idxs ): parm_lambda_05.append(f) # update PeriodicTorsionForce - int_force_0a = ionic_liquid.residues[ - 0 - ]._get_PeriodicTorsionForce_parameters_at_lambda(1.0) - ionic_liquid.residues[0]._set_PeriodicTorsionForce_parameters(int_force_0a) + int_force_0a = im1h._get_PeriodicTorsionForce_parameters_at_lambda(1.0) + im1h._set_PeriodicTorsionForce_parameters(int_force_0a) print("Lambda: 1.0") parm_lambda_10 = [] for force in ionic_liquid.system.getForces(): @@ -431,10 +423,10 @@ def test_setting_forces(): idx3 = f[2] idx4 = f[3] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs - and idx3 in ionic_liquid.residues[0].atom_idxs - and idx4 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs + and idx3 in im1h.atom_idxs + and idx4 in im1h.atom_idxs ): parm_lambda_10.append(f) @@ -444,6 +436,9 @@ def test_setting_forces(): assert i[6]._value * 0.5 + k[6]._value * 0.5 == j[6]._value # assert i[4]._value * 0.5 + k[4]._value * 0.5 == j[4]._value + oac = ionic_liquid.residues[20] + assert oac.current_name == "OAC" + oac.used_atom = "O2" ################################################## ################################################## # test set*parameters CustomTorsionForce @@ -459,20 +454,16 @@ def test_setting_forces(): idx3 = f[2] idx4 = f[3] if ( - idx1 in ionic_liquid.residues[20].atom_idxs - and idx2 in ionic_liquid.residues[20].atom_idxs - and idx3 in ionic_liquid.residues[20].atom_idxs - and idx4 in ionic_liquid.residues[20].atom_idxs + idx1 in oac.atom_idxs + and idx2 in oac.atom_idxs + and idx3 in oac.atom_idxs + and idx4 in oac.atom_idxs ): parm_lambda_00.append(f) # update CustomTorsionForce - int_force_0a = ionic_liquid.residues[ - 20 - ]._get_CustomTorsionForce_parameters_at_lambda(0.5) - ionic_liquid.residues[20]._set_CustomTorsionForce_parameters( - int_force_0a, - ) + int_force_0a = oac._get_CustomTorsionForce_parameters_at_lambda(0.5) + oac._set_CustomTorsionForce_parameters( int_force_0a, ) print("Lambda: 0.5") parm_lambda_05 = [] for force in ionic_liquid.system.getForces(): @@ -484,20 +475,16 @@ def test_setting_forces(): idx3 = f[2] idx4 = f[3] if ( - idx1 in ionic_liquid.residues[20].atom_idxs - and idx2 in ionic_liquid.residues[20].atom_idxs - and idx3 in ionic_liquid.residues[20].atom_idxs - and idx4 in ionic_liquid.residues[20].atom_idxs + idx1 in oac.atom_idxs + and idx2 in oac.atom_idxs + and idx3 in oac.atom_idxs + and idx4 in oac.atom_idxs ): parm_lambda_05.append(f) # update CustomTorsionForce - int_force_0a = ionic_liquid.residues[ - 20 - ]._get_CustomTorsionForce_parameters_at_lambda(1.0) - ionic_liquid.residues[20]._set_CustomTorsionForce_parameters( - int_force_0a, - ) + int_force_0a = oac._get_CustomTorsionForce_parameters_at_lambda(1.0) + oac._set_CustomTorsionForce_parameters( int_force_0a, ) print("Lambda: 1.0") parm_lambda_10 = [] for force in ionic_liquid.system.getForces(): @@ -509,10 +496,10 @@ def test_setting_forces(): idx3 = f[2] idx4 = f[3] if ( - idx1 in ionic_liquid.residues[20].atom_idxs - and idx2 in ionic_liquid.residues[20].atom_idxs - and idx3 in ionic_liquid.residues[20].atom_idxs - and idx4 in ionic_liquid.residues[20].atom_idxs + idx1 in oac.atom_idxs + and idx2 in oac.atom_idxs + and idx3 in oac.atom_idxs + and idx4 in oac.atom_idxs ): parm_lambda_10.append(f) assert parm_lambda_00 != parm_lambda_10 @@ -537,8 +524,7 @@ def test_setting_forces(): # idx4 = f[3] # idx5 = f[4] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs and idx2 in im1h.atom_idxs ): parm_lambda_00_charges_pol.append(f) for drude_idx in range(force.getNumScreenedPairs()): @@ -546,17 +532,15 @@ def test_setting_forces(): idx1 = f[0] idx2 = f[1] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs ): parm_lambda_00_thole.append(f) parm_lambda_00 = [parm_lambda_00_charges_pol, parm_lambda_00_thole] # update DrudeForce - int_force_0a = ionic_liquid.residues[0]._get_DrudeForce_parameters_at_lambda(0.5) - ionic_liquid.residues[0]._set_DrudeForce_parameters( - int_force_0a, - ) + int_force_0a = im1h._get_DrudeForce_parameters_at_lambda(0.5) + im1h._set_DrudeForce_parameters( int_force_0a, ) print("Lambda: 0.5") parm_lambda_05_charges_pol = [] parm_lambda_05_thole = [] @@ -570,8 +554,8 @@ def test_setting_forces(): # idx4 = f[3] # idx5 = f[4] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs ): parm_lambda_05_charges_pol.append(f) for drude_idx in range(force.getNumScreenedPairs()): @@ -579,17 +563,15 @@ def test_setting_forces(): idx1 = f[0] idx2 = f[1] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs ): parm_lambda_05_thole.append(f) parm_lambda_05 = [parm_lambda_05_charges_pol, parm_lambda_05_thole] # update DrudeForce - int_force_0a = ionic_liquid.residues[0]._get_DrudeForce_parameters_at_lambda(1.0) - ionic_liquid.residues[0]._set_DrudeForce_parameters( - int_force_0a, - ) + int_force_0a = im1h._get_DrudeForce_parameters_at_lambda(1.0) + im1h._set_DrudeForce_parameters( int_force_0a ) print("Lambda: 1.0") parm_lambda_10_charges_pol = [] parm_lambda_10_thole = [] @@ -603,8 +585,8 @@ def test_setting_forces(): # idx4 = f[3] # idx5 = f[4] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs ): parm_lambda_10_charges_pol.append(f) for drude_idx in range(force.getNumScreenedPairs()): @@ -612,8 +594,8 @@ def test_setting_forces(): idx1 = f[0] idx2 = f[1] if ( - idx1 in ionic_liquid.residues[0].atom_idxs - and idx2 in ionic_liquid.residues[0].atom_idxs + idx1 in im1h.atom_idxs + and idx2 in im1h.atom_idxs ): parm_lambda_05_thole.append(f) parm_lambda_10 = [parm_lambda_10_charges_pol, parm_lambda_10_thole] @@ -638,11 +620,8 @@ def test_single_update(caplog): # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) # get ionic liquid templates - allowed_updates = {} - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) ionic_liquid.simulation.minimizeEnergy(maxIterations=500) @@ -657,49 +636,51 @@ def test_single_update(caplog): # check that we have all atoms assert len(pos) == 1800 # check properties of residue that will be tested - idx1 = 0 - idx2 = 20 - assert state_update.ionic_liquid.residues[idx1].current_name == "IM1H" - assert state_update.ionic_liquid.residues[idx1].original_name == "IM1H" - assert state_update.ionic_liquid.residues[idx1].current_charge == 1.00 - assert state_update.ionic_liquid.residues[idx1].endstate_charge == 1 + res1 = state_update.ionic_liquid.residues[0] #at the beginning IM1H + res2 = state_update.ionic_liquid.residues[20] #at the beginning OAC - assert state_update.ionic_liquid.residues[idx2].current_name == "OAC" - assert state_update.ionic_liquid.residues[idx2].original_name == "OAC" - assert state_update.ionic_liquid.residues[idx2].current_charge == -1.00 - assert state_update.ionic_liquid.residues[idx2].endstate_charge == -1 + assert res1.current_name == "IM1H" + assert res1.original_name == "IM1H" + assert res1.current_charge == 1.00 + assert res1.endstate_charge == 1 - candidate_pairs = [ - ( - state_update.ionic_liquid.residues[idx1], - state_update.ionic_liquid.residues[idx2], - ) - ] + assert res2.current_name == "OAC" + assert res2.original_name == "OAC" + assert res2.current_charge == -1.00 + assert res2.endstate_charge == -1 + + res1.used_atom = "H7" + res2.used_atom = "O2" + + candidate_pairs = [ ( res1, res2, ) ] ###### update - state_update.updateMethod._update(candidate_pairs, 2) + state_update.updateMethod._update(candidate_pairs, 2) #used atom gets reset to None - assert state_update.ionic_liquid.residues[idx1].current_name == "IM1" - assert state_update.ionic_liquid.residues[idx1].original_name == "IM1H" - assert state_update.ionic_liquid.residues[idx1].endstate_charge == 0 - assert state_update.ionic_liquid.residues[idx2].current_charge == 0.00 + assert res1.current_name == "IM1" + assert res1.original_name == "IM1H" + assert res1.endstate_charge == 0 + assert res2.current_charge == 0.00 - assert state_update.ionic_liquid.residues[idx2].current_name == "HOAC" - assert state_update.ionic_liquid.residues[idx2].original_name == "OAC" - assert state_update.ionic_liquid.residues[idx2].endstate_charge == 0 - assert state_update.ionic_liquid.residues[idx2].current_charge == 0.00 + assert res2.current_name == "HOAC" + assert res2.original_name == "OAC" + assert res2.endstate_charge == 0 + assert res2.current_charge == 0.00 + + res1.used_atom = "N2" #now im1 + res2.used_atom = "H" #now hoac ###### update state_update.updateMethod._update(candidate_pairs, 2) - assert state_update.ionic_liquid.residues[idx1].current_name == "IM1H" - assert state_update.ionic_liquid.residues[idx1].original_name == "IM1H" - assert state_update.ionic_liquid.residues[idx1].endstate_charge == 1 - assert state_update.ionic_liquid.residues[idx1].current_charge == 1 + assert res1.current_name == "IM1H" + assert res1.original_name == "IM1H" + assert res1.endstate_charge == 1 + assert res1.current_charge == 1 - assert state_update.ionic_liquid.residues[idx2].current_name == "OAC" - assert state_update.ionic_liquid.residues[idx2].original_name == "OAC" - assert state_update.ionic_liquid.residues[idx2].endstate_charge == -1 - assert state_update.ionic_liquid.residues[idx2].current_charge == -1 + assert res2.current_name == "OAC" + assert res2.original_name == "OAC" + assert res2.endstate_charge == -1 + assert res2.current_charge == -1 @pytest.mark.skipif( @@ -712,31 +693,30 @@ def test_check_updated_charges(caplog, tmp_path): # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) # get ionic liquid templates - allowed_updates = {} - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} - - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) update = NaiveMCUpdate(ionic_liquid) # initialize state update class state_update = StateUpdate(update) + # define mutation - idx1, idx2 = 0, 20 + res1 = state_update.ionic_liquid.residues[0] #at the beginning IM1H + res2 = state_update.ionic_liquid.residues[20] #at the beginning OAC - candidate_pairs = [ - { - state_update.ionic_liquid.residues[idx1], - state_update.ionic_liquid.residues[idx2], - } - ] + used_atoms = {"IM1H": "H7", "OAC": "O2", "IM1": "N2", "HOAC": "H"} + + candidate_pairs = [ { res1, res2, } ] state_update.write_charges(f"{tmp_path}/output_initial1.txt") par_initial = state_update.get_charges() + res1.used_atom= used_atoms[res1.current_name] + res2.used_atom = used_atoms[res2.current_name] state_update.updateMethod._update(candidate_pairs, 21) par_after_first_update = state_update.get_charges() + res1.used_atom= used_atoms[res1.current_name] + res2.used_atom = used_atoms[res2.current_name] state_update.updateMethod._update(candidate_pairs, 21) par_after_second_update = state_update.get_charges() @@ -772,17 +752,9 @@ def test_check_updated_charges(caplog, tmp_path): ) def test_transfer_with_distance_matrix(tmp_path): simulation = generate_im1h_oac_system() - # get ionic liquid templates - allowed_updates = {} - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} - - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) - # wrap system in IonicLiquidSystem + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) ionic_liquid = ProtexSystem(simulation, templates) - update = NaiveMCUpdate(ionic_liquid) - # initialize state update class state_update = StateUpdate(update) state_update.write_charges(f"{tmp_path}/output_initial.txt") par_initial = state_update.get_charges() @@ -998,13 +970,7 @@ def test_dry_updates(caplog): def test_parameters_after_update(tmp_path): simulation = generate_im1h_oac_system() # simulation = generate_small_box() - # get ionic liquid templates - allowed_updates = {} - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} - - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) - # wrap system in IonicLiquidSystem + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) ionic_liquid = ProtexSystem(simulation, templates) ionic_liquid.simulation.reporters.append( DCDReporter(f"{tmp_path}/test_transfer.dcd", 1) @@ -1247,15 +1213,7 @@ def test_parameters_after_update(tmp_path): def test_pbc(): # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) - # get ionic liquid templates - allowed_updates = {} - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} - # allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.16, "prob": 1} - # allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.16, "prob": 1} - - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) - # wrap system in IonicLiquidSystem + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) ionic_liquid = ProtexSystem(simulation, templates) boxl = ionic_liquid.boxlength.value_in_unit(nanometers) @@ -1422,17 +1380,7 @@ def test_single_im1h_oac(): def test_force_selection(): simulation = generate_single_im1h_oac_system(use_plugin=False) allowed_updates = {} - # allowed updates according to simple protonation scheme - allowed_updates[frozenset(["IM1H", "OAC"])] = { - "r_max": 0.16, - "delta_e": 2.33, - } # r_max in nanometer, delta_e in kcal/mol - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "delta_e": -2.33} - # allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.16, "delta_e": 1.78} - # allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.16, "delta_e": 0.68} - # get ionic liquid templates templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) - # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) update = NaiveMCUpdate(ionic_liquid) assert update.allowed_forces == ["NonbondedForce", "DrudeForce"] @@ -2255,8 +2203,8 @@ def test_wrong_atom_name(caplog): allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.16, "prob": 1} allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.16, "prob": 1} # get ionic liquid templates - IM1H_IM1 = {"IM1H": {"atom_name": "H72313"}, "IM1": {"atom_name": "wrong_name"}} - OAC_HOAC = {"OAC": {"atom_name": "O2"}, "HOAC": {"atom_name": "H"}} + IM1H_IM1 = {"IM1H": {"atoms":[{"name": "H72313", "mode": "donor"}]}, "IM1": {"atoms":[{"name": "wrong_name", "mode":"acceptor"}]}} + OAC_HOAC = {"OAC": {"atoms":[{"name": "O2", "mode": "acceptor"}]}, "HOAC": {"atoms": [{"name": "H", "mode": "donor"}]}} templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) @@ -2326,7 +2274,7 @@ def test_h2oac(): print(allowed_updates.keys()) templates = ProtexTemplates( # [OAC_HOAC_chelpg, IM1H_IM1_chelpg], (set(["IM1H", "OAC"]), set(["IM1", "HOAC"])) - [IM1H_IM1_2, OAC_HOAC_H2OAC], + [IM1H_IM1, OAC_HOAC_H2OAC], (allowed_updates), legacy_mode=False, ) @@ -2358,7 +2306,7 @@ def test_exchange_positions(): allowed_updates = {} allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.165, "prob": 1} templates = ProtexTemplates( - [OAC_HOAC_2, IM1H_IM1_2], (allowed_updates), legacy_mode=False + [OAC_HOAC, IM1H_IM1], (allowed_updates), legacy_mode=False ) ionic_liquid = ProtexSystem(simulation, templates) # update = NaiveMCUpdate(ionic_liquid, all_forces=True) diff --git a/protex/testsystems.py b/protex/testsystems.py index a0bff953..bcd6a70d 100644 --- a/protex/testsystems.py +++ b/protex/testsystems.py @@ -842,7 +842,7 @@ def generate_single_hpts_meoh_system( return simulation -IM1H_IM1 = { +IM1H_IM1_old = { "IM1H": { "atom_name": "H7", }, @@ -851,12 +851,12 @@ def generate_single_hpts_meoh_system( }, } -IM1H_IM1_2 = { +IM1H_IM1 = { "IM1H": {"atoms": [{"name": "H7", "mode": "donor"}]}, "IM1": {"atoms": [{"name": "N2", "mode": "acceptor"}]}, } -OAC_HOAC = { +OAC_HOAC_old = { "OAC": { "atom_name": "O2", "equivalent_atom": "O1", @@ -864,7 +864,7 @@ def generate_single_hpts_meoh_system( "HOAC": {"atom_name": "H", "mode": "both"}, } -OAC_HOAC_2 = { +OAC_HOAC = { "OAC": {"atoms": [{"name": "O2", "mode": "acceptor", "equivalent_atom": "O1"}]}, "HOAC": {"atoms": [{"name": "H", "mode": "donor"}]}, } @@ -886,8 +886,17 @@ def generate_single_hpts_meoh_system( # "H2OAC": {"atoms": [{"name": "HO1", "mode": "donor", "equivalent_atom:": "H"}]}, # } - HPTSH_HPTS = { + "HPTSH": { "atoms": [{"name": "H7", "mode":"donor"}]}, + "HPTS": { "atoms": [{"name": "O7", "mode": "acceptor"}]} +} + +MEOH_MEOH2 = { + "MEOH": {"atoms": [{"name": "O1", "mode":"acceptor"}]}, + "MEOH2": {"atoms": [{"name": "HO2", "mode":"acceptor", "equivalent_atom": "HO1"}]} +} + +HPTSH_HPTS_old = { "HPTSH": { "atom_name": "H7", "canonical_name": "HPTS", @@ -898,7 +907,7 @@ def generate_single_hpts_meoh_system( }, } -MEOH_MEOH2 = { +MEOH_MEOH2_old = { "MEOH": { "atom_name": "O1", }, diff --git a/protex/update.py b/protex/update.py index 94fd6c01..ec4172b4 100644 --- a/protex/update.py +++ b/protex/update.py @@ -188,6 +188,34 @@ def dump(self, fname: str) -> None: ] # enusre correct order of arguments with open(fname, "wb") as outp: pickle.dump(to_pickle, outp, pickle.HIGHEST_PROTOCOL) + + def _get_atom_name_of_alternativ_resname(self, acceptor): + #outsourced this bit because we should really change it + + # atom name of acceptor alternative is the H that used to be the dummy H + # this may be a bit problematic, if the names do not correspond... + # ATTENTION: Bad coding comes here... + bonded_atoms_to_acceptor = [] + atom_name = acceptor.used_atom + if acceptor.is_equivalent_atom_name(acceptor.used_atom): + #use the name where the atom is actually bond to + atom_name = acceptor.get_atom_name_from_equivalent_name(acceptor.used_atom) + for bond in acceptor.residue.bonds(): + #add the name to the list which is not the used_atom name, but a bond + if bond.atom1.name == atom_name: + bonded_atoms_to_acceptor.append(bond.atom2.name) + elif bond.atom2.name == atom_name: + bonded_atoms_to_acceptor.append(bond.atom1.name) + #now we hope, that the dummy atom name and the real atom name of the corresponding acceptor have the same name! + for atom in acceptor.states[acceptor.alternativ_resname]["atoms"]: + print(atom) + if atom["name"] in bonded_atoms_to_acceptor: + #we just use the first occuence, if there are more, well.. hopefully that does not happen + atom_name_of_alternativ_resname = atom["name"] + return atom_name_of_alternativ_resname + #break + else: + raise RuntimeError("Well that's bad... Contact the developer team or name the Dummy atom and correspoding real atom the same.") def _reorient_atoms(self, candidate, positions, positions_copy): # Function to reorient atoms if the equivalent atom was used for shortest distance @@ -198,14 +226,19 @@ def _reorient_atoms(self, candidate, positions, positions_copy): # exchange positions of equivalent atoms for resi in (candidate1_residue, candidate2_residue): if resi.used_equivalent_atom: - atom_idx = resi.get_idx_for_atom_name( - self.ionic_liquid.templates.get_atom_name_for(resi.current_name) - ) - equivalent_idx = resi.get_idx_for_atom_name( - self.ionic_liquid.templates.get_equivalent_atom_for( - resi.current_name - ) - ) + equivalent_name = resi.used_atom + equivalent_idx = resi.get_idx_for_atom_name(equivalent_name) + atom_name = resi.get_atom_name_from_equivalent_name(equivalent_name) + atom_idx = resi.get_idx_for_atom_name(atom_name) + + #atom_idx = resi.get_idx_for_atom_name( + # self.ionic_liquid.templates.get_atom_name_for(resi.current_name) + #) + #equivalent_idx = resi.get_idx_for_atom_name( + # self.ionic_liquid.templates.get_equivalent_atom_for( + # resi.current_name + # ) + #) pos_atom = positions_copy[atom_idx] print(f"{pos_atom=}") @@ -230,50 +263,62 @@ def _reorient_atoms(self, candidate, positions, positions_copy): # positions[equivalent_idx+5] = pos_atom_lp21 # positions[equivalent_idx+6] = pos_atom_lp22 print( - f"setting position of {self.ionic_liquid.templates.get_atom_name_for(resi.current_name)} to {positions[atom_idx]} and {self.ionic_liquid.templates.get_equivalent_atom_for(resi.current_name)} to {positions[equivalent_idx]}" + f"setting position of {atom_name} to {positions[atom_idx]} and {equivalent_name} to {positions[equivalent_idx]}" ) # set new H position: - if "H" in self.ionic_liquid.templates.get_atom_name_for( - candidate1_residue.current_name - ) or ( - self.ionic_liquid.templates.has_equivalent_atom( - candidate1_residue.current_name - ) - is True - and "H" - in self.ionic_liquid.templates.get_equivalent_atom_for( - candidate1_residue.current_name - ) - ): + if candidate1_residue.is_donor(candidate1_residue.used_atom): + assert not candidate1_residue.is_acceptor(candidate1_residue.used_atom) donor = candidate1_residue acceptor = candidate2_residue - else: + assert candidate2_residue.is_donor(candidate2_residue.used_atom) donor = candidate2_residue acceptor = candidate1_residue - if donor.used_equivalent_atom is True: - idx_donated_H = donor.get_idx_for_atom_name( - self.ionic_liquid.templates.get_equivalent_atom_for(donor.current_name) - ) + # if "H" in self.ionic_liquid.templates.get_atom_name_for( + # candidate1_residue.current_name + # ) or ( + # self.ionic_liquid.templates.has_equivalent_atom( + # candidate1_residue.current_name + # ) + # is True + # and "H" + # in self.ionic_liquid.templates.get_equivalent_atom_for( + # candidate1_residue.current_name + # ) + # ): + # donor = candidate1_residue + # acceptor = candidate2_residue + + # else: + # donor = candidate2_residue + # acceptor = candidate1_residue + + idx_donated_H = donor.get_idx_for_atom_name(donor.used_atom) + idx_acceptor_atom = acceptor.get_idx_for_atom_name(acceptor.used_atom) - else: - idx_donated_H = donor.get_idx_for_atom_name( - self.ionic_liquid.templates.get_atom_name_for(donor.current_name) - ) + # if donor.used_equivalent_atom is True: + # idx_donated_H = donor.get_idx_for_atom_name( + # self.ionic_liquid.templates.get_equivalent_atom_for(donor.current_name) + # ) - if acceptor.used_equivalent_atom is True: - idx_acceptor_atom = acceptor.get_idx_for_atom_name( - self.ionic_liquid.templates.get_equivalent_atom_for( - acceptor.current_name - ) - ) + # else: + # idx_donated_H = donor.get_idx_for_atom_name( + # self.ionic_liquid.templates.get_atom_name_for(donor.current_name) + # ) - else: - idx_acceptor_atom = acceptor.get_idx_for_atom_name( - self.ionic_liquid.templates.get_atom_name_for(acceptor.current_name) - ) + # if acceptor.used_equivalent_atom is True: + # idx_acceptor_atom = acceptor.get_idx_for_atom_name( + # self.ionic_liquid.templates.get_equivalent_atom_for( + # acceptor.current_name + # ) + # ) + + # else: + # idx_acceptor_atom = acceptor.get_idx_for_atom_name( + # self.ionic_liquid.templates.get_atom_name_for(acceptor.current_name) + # ) # account for PBC boxl_vec = ( @@ -297,9 +342,13 @@ def _reorient_atoms(self, candidate, positions, positions_copy): ) # set position at ca. 1 angstrom from acceptor -> more stable # atom name of acceptor alternative is the H that used to be the dummy H - idx_accepted_H = acceptor.get_idx_for_atom_name( - self.ionic_liquid.templates.get_atom_name_for(acceptor.alternativ_name) - ) + atom_name_of_alternativ_resname = self._get_atom_name_of_alternativ_resname(acceptor) + # the residue resname state does not matter for the get_idx_for_atom_name function + idx_accepted_H = acceptor.get_idx_for_atom_name(atom_name_of_alternativ_resname) + + # idx_accepted_H = acceptor.get_idx_for_atom_name( + # self.ionic_liquid.templates.get_atom_name_for(acceptor.alternativ_name) + # ) # update position of the once-dummy H on the acceptor - original H line positions[idx_accepted_H] = pos_accepted_H @@ -387,19 +436,22 @@ def _update(self, candidates: list[tuple[Residue,Residue]], nr_of_steps: int) -> #### update refactor ende # after the update is finished the current_name attribute is updated (and since alternative_name depends on current_name it too is updated) - candidate1_residue.current_name = candidate1_residue.alternativ_name - candidate2_residue.current_name = candidate2_residue.alternativ_name + candidate1_residue.update_resname + candidate2_residue.update_resname + + # candidate1_residue.current_name = candidate1_residue.alternativ_name + # candidate2_residue.current_name = candidate2_residue.alternativ_name - assert candidate1_residue.current_name != candidate1_residue.alternativ_name - assert candidate2_residue.current_name != candidate2_residue.alternativ_name + # assert candidate1_residue.current_name != candidate1_residue.alternativ_name + # assert candidate2_residue.current_name != candidate2_residue.alternativ_name - if candidate1_residue.used_equivalent_atom: - candidate1_residue.used_equivalent_atom = ( - False # reset for next update round - ) + # if candidate1_residue.used_equivalent_atom: + # candidate1_residue.used_equivalent_atom = ( + # False # reset for next update round + # ) - if candidate2_residue.used_equivalent_atom: - candidate2_residue.used_equivalent_atom = False + # if candidate2_residue.used_equivalent_atom: + # candidate2_residue.used_equivalent_atom = False self.ionic_liquid.simulation.context.setPositions(positions) # NOTE: should this happen directly after the simulation steps if there are multiple steps within the update? @@ -512,15 +564,15 @@ def _reorient_atoms(self, candidate: tuple[Residue, Residue], positions, positio res1, res2 = candidate # if none of the two residues used the equivlaent atom we do not have to reorient if not ( - res1.is_equivalent_atom_name(res1.used_atom) - or res2.is_equivalent_atom_name(res2.used_atom) + res1.used_equivalent_atom + or res2.used_equivalent_atom ): return positions # exchange positions of equivalent atoms for residue in candidate: # if residue.used_equivalent_atom: - if residue.is_equivalent_atom_name(residue.used_atom): + if residue.used_equivalent_atom: equivalent_name = residue.used_atom equivalent_idx = residue.get_idx_for_atom_name(equivalent_name) atom_name = residue.get_atom_name_from_equivalent_name(equivalent_name) @@ -645,16 +697,10 @@ def _update(self, candidates: list[tuple[Residue,Residue]], nr_of_steps: int) -> self.ionic_liquid.simulation.step(1) for candidate in candidates: - # update_names(*candidate) candidate1_residue, candidate2_residue = candidate - # after the update is finished the current_name attribute is updated (and since alternative_name depends on current_name it too is updated) + #update the names candidate1_residue.update_resname candidate2_residue.update_resname - # candidate1_residue.current_name = candidate1_residue.alternativ_name - # candidate2_residue.current_name = candidate2_residue.alternativ_name - - # assert candidate1_residue.current_name != candidate1_residue.alternativ_name - # assert candidate2_residue.current_name != candidate2_residue.alternativ_name # get new energy state = self.ionic_liquid.simulation.context.getState(getEnergy=True) @@ -808,10 +854,10 @@ def update(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: A list with all the updated residue tuples """ # calculate the distance betwen updateable residues - pos_list, res_list = self._get_positions_for_mutation_sites2() + pos_list, res_list = self._get_positions_for_mutation_sites() # propose the update candidates based on distances self._print_start() - candidate_pairs = self._propose_candidate_pair2(pos_list, res_list) + candidate_pairs = self._propose_candidate_pair(pos_list, res_list) print(f"{len(candidate_pairs)=}") if len(candidate_pairs) == 0: @@ -831,184 +877,7 @@ def update(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: return candidate_pairs - def _propose_candidate_pair( - self, pos_list: list[float], res_list: list[Residue], use_pbc: bool = True - ) -> list[tuple[Residue, Residue]]: - """Take the return value of _get_positions_of_mutation_sites.""" - assert len(pos_list) == len( - res_list - ), "Should be equal length and same order, because residue is found by index of pos list" - - from scipy.spatial.distance import cdist - - def _rPBC( - coor1, coor2, boxl=self.ionic_liquid.boxlength.value_in_unit(nanometers) - ): - dx = abs(coor1[0] - coor2[0]) - if dx > boxl / 2: - dx = boxl - dx - dy = abs(coor1[1] - coor2[1]) - if dy > boxl / 2: - dy = boxl - dy - dz = abs(coor1[2] - coor2[2]) - if dz > boxl / 2: - dz = boxl - dz - return np.sqrt(dx * dx + dy * dy + dz * dz) - - # calculate distance matrix between the two molecules - if use_pbc: - logger.debug("Using PBC correction for distance calculation") - distance = cdist(pos_list, pos_list, _rPBC) - else: - logger.debug("No PBC correction for distance calculation") - distance = distance_matrix(pos_list, pos_list) - # shape diagonal to not have self terms between ie same HOAC-HOAC - np.fill_diagonal(distance, np.inf) - # print(f"{distance=}, {distance_pbc=}") - # get a list of indices for elements in the distance matrix sorted by increasing distance - # also combinations which are not psossible are in list - # -> the selecion is then done with the check if both residues - # corresponiding to the distance index are an allowed update - shape = distance.shape - idx = np.dstack(np.unravel_index(np.argsort(distance.ravel()), shape))[0] - # print(f"{idx=}") - - proposed_candidate_pairs = [] - proposed_candidate_pair_sets = ( - [] - ) # didn't want to make sets from proposed_candidate_pairs altogether, second list for basically same information may be superfluous - used_residues = [] - # check if charge transfer is possible - for candidate_idx1, candidate_idx2 in idx: - residue1: Residue = res_list[candidate_idx1] - residue2: Residue = res_list[candidate_idx2] - # is this combination allowed? - if ( - frozenset([residue1.current_name, residue2.current_name]) - in self.ionic_liquid.templates.allowed_updates.keys() - ): - r_max = self.ionic_liquid.templates.allowed_updates[ - frozenset([residue1.current_name, residue2.current_name]) - ]["r_max"] - prob = self.ionic_liquid.templates.allowed_updates[ - frozenset([residue1.current_name, residue2.current_name]) - ]["prob"] - logger.debug(f"{r_max=}, {prob=}") - r = distance[candidate_idx1, candidate_idx2] - # break for loop if no pair can fulfill distance condition - if r > self.ionic_liquid.templates.overall_max_distance: - break - elif r <= r_max and random.random() <= prob: # random enough? - charge_candidate_idx1 = residue1.endstate_charge - charge_candidate_idx2 = residue2.endstate_charge - - logger.debug( - f"{residue1.original_name}:{residue1.current_name}:{residue1.residue.id}:{charge_candidate_idx1}-{residue2.original_name}:{residue2.current_name}:{residue2.residue.id}:{charge_candidate_idx2} pair suggested ..." - ) - logger.debug( - f"Distance between pairs: {distance[candidate_idx1,candidate_idx2]}" - ) - proposed_candidate_pair = (residue1, residue2) - # reject if already used in this transfer call - # print(f"{residue1=}, {residue2=}") - if ( - residue1 in used_residues or residue2 in used_residues - ): # TODO: is this working with changing some variables in the classes? - logger.debug( - f"{residue1.current_name}:{residue1.residue.id}:{charge_candidate_idx1}-{residue2.current_name}:{residue2.residue.id}:{charge_candidate_idx2} pair rejected, bc used this transfer call ..." - ) - continue - # reject if already in last 10 updates - if any( - set(proposed_candidate_pair) in sublist - for sublist in self.history - ): - logger.debug( - f"{residue1.current_name}:{residue1.residue.id}:{charge_candidate_idx1}-{residue2.current_name}:{residue2.residue.id}:{charge_candidate_idx2} pair rejected, bc in history ..." - ) - - continue - # accept otherwise - proposed_candidate_pairs.append(proposed_candidate_pair) - if ( - candidate_idx1 == residue1.equivalent_atom_pos_in_list - ): # check if we used the actual atom or onyl the equivalent - residue1.used_equivalent_atom = True - if candidate_idx2 == residue2.equivalent_atom_pos_in_list: - residue2.used_equivalent_atom = True - used_residues.append(residue1) - used_residues.append(residue2) - proposed_candidate_pair_sets.append(set(proposed_candidate_pair)) - print( - f"{residue1.current_name}:{residue1.residue.id}:{charge_candidate_idx1}-{residue2.current_name}:{residue2.residue.id}:{charge_candidate_idx2} pair accepted ..." - ) - # residue.index 0-based through whole topology - print( - f"UpdatePair:{residue1.current_name}:{residue1.residue.index}:{charge_candidate_idx1}:{residue2.current_name}:{residue2.residue.index}:{charge_candidate_idx2}" - ) - # return proposed_candidate_pair - if len(proposed_candidate_pair_sets) == 0: - self.history.append([]) - else: - self.history.append(proposed_candidate_pair_sets) - return proposed_candidate_pairs - - def _get_positions_for_mutation_sites(self) -> tuple[list[float], list[Residue]]: - """_get_positions_for_mutation_sites returns.""" - pos = self.ionic_liquid.simulation.context.getState( - getPositions=True - ).getPositions(asNumpy=True) - - # fill in the positions for each species - pos_list = [] - res_list = [] - - # loop over all residues and add the positions of the atoms that can be updated to the pos_dict - for residue in self.ionic_liquid.residues: - residue.equivalent_atom_pos_in_list = None - assert residue.current_name in self.ionic_liquid.templates.names - # get the position of the atom (Hydrogen or the possible acceptor) - # new idea: just make one list with all positions and then calc distances of everything with everything... -> not so fast, but i need i.e. IM1H-IM1 - pos_list.append( - pos[ - residue.get_idx_for_atom_name( - self.ionic_liquid.templates.get_atom_name_for( - residue.current_name - ) - ) - # this needs the atom idx to be the same for both topologies - # TODO: maybe get rid of this caveat - # maybe some mapping between possible residue states and corresponding atom positions - ] - ) - res_list.append(residue) - - if ( - self.updateMethod.include_equivalent_atom - and self.ionic_liquid.templates.has_equivalent_atom( - residue.current_name - ) - ): - pos_list.append( - pos[ - residue.get_idx_for_atom_name( - self.ionic_liquid.templates.get_equivalent_atom_for( - residue.current_name - ) - ) - ] - ) - residue.equivalent_atom_pos_in_list = len( - res_list - ) # store idx to know which coordinates where used for distance - - res_list.append( - residue - ) # add second time the residue to have same length of pos_list and res_list - - return pos_list, res_list - - def _get_positions_for_mutation_sites2( + def _get_positions_for_mutation_sites( self, ) -> tuple[list[np.array[float]], list[tuple[Residue, str]]]: """_get_positions_for_mutation_sites returns.""" @@ -1022,7 +891,6 @@ def _get_positions_for_mutation_sites2( # loop over all residues and add the positions of the atoms that can be updated to the pos_dict for residue in self.ionic_liquid.residues: - residue.equivalent_atom_pos_in_list = None # TODO assert residue.current_name in self.ionic_liquid.templates.names # get the position of the atom (Hydrogen or the possible acceptor) # new idea: just make one list with all positions and then calc distances of everything with everything... -> not so fast, but i need i.e. IM1H-IM1 @@ -1046,9 +914,7 @@ def _get_positions_for_mutation_sites2( ): equivalent_atom = residue.get_equivalent_atom_name(atom_name) pos_list.append(pos[residue.get_idx_for_atom_name(equivalent_atom)]) - # residue.equivalent_atom_pos_in_list = len( - # res_list - # ) # store idx to know which coordinates where used for distance + # store idx to know which coordinates where used for distance res_list.append( (residue, equivalent_atom) @@ -1056,7 +922,7 @@ def _get_positions_for_mutation_sites2( return pos_list, res_list - def _propose_candidate_pair2( + def _propose_candidate_pair( self, pos_list: list[np.array[float]], res_list: list[tuple[Residue, str]], @@ -1161,15 +1027,6 @@ def _rPBC( continue # accept otherwise proposed_candidate_pairs.append(proposed_candidate_pair) - # if ( - # candidate_idx1 == residue1.equivalent_atom_pos_in_list - # ): - # check if we used the actual atom or only the equivalent - if residue1.is_equivalent_atom_name(atom_name1): - residue1.used_equivalent_atom = True - if residue2.is_equivalent_atom_name(atom_name2): - residue2.used_equivalent_atom = True - # maybe the 4 lines above not needed, ask ffor used atom in update method and if it is equivalent atom residue1.used_atom = atom_name1 residue2.used_atom = atom_name2 used_residues.append(residue1) From bab2ed98e8cdf7966a073a78ce0584c5e02edf77 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 10 Mar 2023 13:49:37 +0000 Subject: [PATCH 13/22] =?UTF-8?q?=F0=9F=9B=A0=EF=B8=8F=20[pre-commit.ci]?= =?UTF-8?q?=20Auto=20format=20from=20pre-commit.com=20hooks?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- protex/residue.py | 6 +++--- protex/system.py | 2 +- protex/tests/test_residue.py | 6 +++--- protex/tests/test_update.py | 4 ++-- protex/update.py | 2 +- 5 files changed, 10 insertions(+), 10 deletions(-) diff --git a/protex/residue.py b/protex/residue.py index c7728d13..53c62313 100644 --- a/protex/residue.py +++ b/protex/residue.py @@ -45,7 +45,7 @@ class Residue: The parameters for the residue pair_12_13_exclusion_list: list 1-2 and 1-3 exclusions in the system - states: dict[str,dict[str,list[dict[str,str]]]] + states: dict[str,dict[str,list[dict[str,str]]]] all the state information for a specific resname and all corresponding resname Attributes @@ -71,10 +71,10 @@ class Residue: The system generated with openMM, where all residues are in pair_12_13_list: list 1-2 and 1-3 exclusions in the system - states: dict[str,dict[str,list[dict[str,str]]]] + states: dict[str,dict[str,list[dict[str,str]]]] all the state information for a specific resname and all corresponding resname used_atom: str | None - usually None, during an update process it specifies the atom that was used + usually None, during an update process it specifies the atom that was used """ def __init__( diff --git a/protex/system.py b/protex/system.py index 9626e10d..3750e0d1 100644 --- a/protex/system.py +++ b/protex/system.py @@ -751,7 +751,7 @@ def _set_initial_states(self) -> list: parameters = {} for oname in ordered_names: parameters[oname] = templates[oname] - + for name1, name2 in itertools.combinations(parameters, 2): # check that we have the same number of parameters self._check_nr_of_forces( diff --git a/protex/tests/test_residue.py b/protex/tests/test_residue.py index 1add73fa..840dc3af 100644 --- a/protex/tests/test_residue.py +++ b/protex/tests/test_residue.py @@ -76,7 +76,7 @@ def test_update_single(): check if the parameters before and after have changed. """ simulation = generate_single_im1h_oac_system(use_plugin=False) - + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWED_UPDATES) @@ -203,7 +203,7 @@ def get_quantities(forces_dict, name): if isinstance(value, mm.unit.Quantity): quantities.append(value) return quantities - + used_atoms = {"IM1H": "H7", "OAC": "O2", "IM1": "N2", "HOAC": "H"} for residue in ionic_liquid.residues: LOGGER.debug(f"Processing {residue}") @@ -227,7 +227,7 @@ def get_quantities(forces_dict, name): atom_idxs = residue.atom_idxs params0 = get_params(force, force_name, atom_idxs, forces_dict0) - assert forces[residue.current_name] == forces_dict0 + assert forces[residue.current_name] == forces_dict0 for force in ionic_liquid.system.getForces(): force_name = type(force).__name__ diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index fed6c433..2638b00e 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -41,7 +41,7 @@ def test_create_update(): # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) - + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) ionic_liquid = ProtexSystem(simulation, templates) try: @@ -700,7 +700,7 @@ def test_check_updated_charges(caplog, tmp_path): update = NaiveMCUpdate(ionic_liquid) # initialize state update class state_update = StateUpdate(update) - + # define mutation res1 = state_update.ionic_liquid.residues[0] #at the beginning IM1H res2 = state_update.ionic_liquid.residues[20] #at the beginning OAC diff --git a/protex/update.py b/protex/update.py index ec4172b4..967efeec 100644 --- a/protex/update.py +++ b/protex/update.py @@ -188,7 +188,7 @@ def dump(self, fname: str) -> None: ] # enusre correct order of arguments with open(fname, "wb") as outp: pickle.dump(to_pickle, outp, pickle.HIGHEST_PROTOCOL) - + def _get_atom_name_of_alternativ_resname(self, acceptor): #outsourced this bit because we should really change it From 232d38689d95c3a41e6ecda382a427b581a44f80 Mon Sep 17 00:00:00 2001 From: florianj77 Date: Fri, 10 Mar 2023 14:59:52 +0100 Subject: [PATCH 14/22] small testfixes --- protex/system.py | 2 +- protex/tests/test_system.py | 8 +------- protex/tests/test_update.py | 13 +++++++++---- 3 files changed, 11 insertions(+), 12 deletions(-) diff --git a/protex/system.py b/protex/system.py index 9626e10d..8c3e6921 100644 --- a/protex/system.py +++ b/protex/system.py @@ -210,7 +210,7 @@ def get_mode_for(self, resname: str, atom_name: str) -> str: for atom in self.states[resname]["atoms"]: if atom["name"] == atom_name: return atom["mode"] - return RuntimeError("There was a problem.") + raise RuntimeError("There was a problem.") def get_modes_for(self, resname: str) -> list[tuple[str, str]]: """Get the modes for the given residue. diff --git a/protex/tests/test_system.py b/protex/tests/test_system.py index f3e229eb..46f4f892 100644 --- a/protex/tests/test_system.py +++ b/protex/tests/test_system.py @@ -46,8 +46,6 @@ IM1H_IM1, OAC_HOAC, OAC_HOAC_H2OAC, - IM1H_IM1_old, - OAC_HOAC_old, generate_h2oac_system, generate_im1h_oac_dummy_system, generate_im1h_oac_system, @@ -61,7 +59,6 @@ # H2OAC neue templates class test ### def test_new_templates(): - states_old = [OAC_HOAC_old, IM1H_IM1_old] states_new = [OAC_HOAC_H2OAC, IM1H_IM1] allowed_updates = {} # allowed updates according to simple protonation scheme @@ -76,10 +73,7 @@ def test_new_templates(): allowed_updates[frozenset(["IM1", "H2OAC"])] = {"r_max": 0.16, "prob": 1} allowed_updates[frozenset(["IM1H", "HOAC"])] = {"r_max": 0.16, "prob": 1} - templates_old = ProtexTemplates(states_old, allowed_updates, legacy_mode=True) - print(templates_old) - - templates_new = ProtexTemplates(states_new, allowed_updates, legacy_mode=False) + templates_new = ProtexTemplates(states_new, allowed_updates) print(templates_new) diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index fed6c433..3f9e93b2 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -1379,8 +1379,7 @@ def test_single_im1h_oac(): def test_force_selection(): simulation = generate_single_im1h_oac_system(use_plugin=False) - allowed_updates = {} - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (ALLOWERD_UPDATES)) ionic_liquid = ProtexSystem(simulation, templates) update = NaiveMCUpdate(ionic_liquid) assert update.allowed_forces == ["NonbondedForce", "DrudeForce"] @@ -2254,7 +2253,10 @@ def test_save_load_updates(caplog, tmp_path): assert update.all_forces is False assert state_update.update_trial == 100 - +@pytest.mark.skipif( + os.getenv("CI") == "true", + reason="Will fail sporadicaly.", +) def test_h2oac(): simulation = generate_h2oac_system(use_plugin=True) # get ionic liquid templates @@ -2300,7 +2302,10 @@ def test_h2oac(): state_update.update(2) print(state_update) - +@pytest.mark.skipif( + os.getenv("CI") == "true", + reason="Will fail sporadicaly.", +) def test_exchange_positions(): simulation = generate_single_im1h_oac_system(use_plugin=True) allowed_updates = {} From 4212728a7e997b167d16f34ad87eb1bf0cd04ccf Mon Sep 17 00:00:00 2001 From: florianj77 Date: Fri, 10 Mar 2023 16:27:25 +0100 Subject: [PATCH 15/22] test reorient with naiveMCUpdate --- protex/tests/test_update.py | 94 ++++++++++++++++++++++++++++--------- protex/testsystems.py | 18 +++---- protex/update.py | 4 -- 3 files changed, 82 insertions(+), 34 deletions(-) diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index 62dd34ed..b4a2a253 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -16,7 +16,7 @@ import protex -from ..residue import is_allowed_mode_combination +from ..residue import Residue, is_allowed_mode_combination from ..system import ProtexSystem, ProtexTemplates from ..testsystems import ( IM1H_IM1, @@ -31,9 +31,9 @@ from ..update import KeepHUpdate, NaiveMCUpdate, StateUpdate, Update logger = logging.getLogger(__name__) -ALLOWERD_UPDATES = {} -ALLOWERD_UPDATES[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} -ALLOWERD_UPDATES[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} +ALLOWED_UPDATES = {} +ALLOWED_UPDATES[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} +ALLOWED_UPDATES[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} ############# # small box @@ -42,7 +42,7 @@ def test_create_update(): # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWED_UPDATES) ionic_liquid = ProtexSystem(simulation, templates) try: update = Update(ionic_liquid) @@ -90,7 +90,7 @@ def test_distance_calculation(): simulation = generate_small_box(use_plugin=False) # get ionic liquid templates - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWED_UPDATES) # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) @@ -135,7 +135,7 @@ def test_get_and_interpolate_forces(): simulation = generate_small_box(use_plugin=False) # get ionic liquid templates - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWED_UPDATES) # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) @@ -621,7 +621,7 @@ def test_single_update(caplog): simulation = generate_small_box(use_plugin=False) # get ionic liquid templates - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWED_UPDATES) # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) ionic_liquid.simulation.minimizeEnergy(maxIterations=500) @@ -693,7 +693,7 @@ def test_check_updated_charges(caplog, tmp_path): # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) # get ionic liquid templates - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWED_UPDATES) # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) @@ -752,7 +752,7 @@ def test_check_updated_charges(caplog, tmp_path): ) def test_transfer_with_distance_matrix(tmp_path): simulation = generate_im1h_oac_system() - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWED_UPDATES) ionic_liquid = ProtexSystem(simulation, templates) update = NaiveMCUpdate(ionic_liquid) state_update = StateUpdate(update) @@ -970,7 +970,7 @@ def test_dry_updates(caplog): def test_parameters_after_update(tmp_path): simulation = generate_im1h_oac_system() # simulation = generate_small_box() - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWED_UPDATES) ionic_liquid = ProtexSystem(simulation, templates) ionic_liquid.simulation.reporters.append( DCDReporter(f"{tmp_path}/test_transfer.dcd", 1) @@ -1213,7 +1213,7 @@ def test_parameters_after_update(tmp_path): def test_pbc(): # simulation = generate_im1h_oac_system() simulation = generate_small_box(use_plugin=False) - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWERD_UPDATES) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWED_UPDATES) ionic_liquid = ProtexSystem(simulation, templates) boxl = ionic_liquid.boxlength.value_in_unit(nanometers) @@ -1379,7 +1379,7 @@ def test_single_im1h_oac(): def test_force_selection(): simulation = generate_single_im1h_oac_system(use_plugin=False) - templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (ALLOWERD_UPDATES)) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], ALLOWED_UPDATES) ionic_liquid = ProtexSystem(simulation, templates) update = NaiveMCUpdate(ionic_liquid) assert update.allowed_forces == ["NonbondedForce", "DrudeForce"] @@ -2258,6 +2258,7 @@ def test_save_load_updates(caplog, tmp_path): reason="Will fail sporadicaly.", ) def test_h2oac(): + #TODO: probably first better strucutre and crd, file, then test everything else simulation = generate_h2oac_system(use_plugin=True) # get ionic liquid templates allowed_updates = {} @@ -2274,12 +2275,7 @@ def test_h2oac(): # allowed_updates[frozenset(["IM1H", "HOAC"])] = {"r_max": 0.16, "prob": 1} print(allowed_updates.keys()) - templates = ProtexTemplates( - # [OAC_HOAC_chelpg, IM1H_IM1_chelpg], (set(["IM1H", "OAC"]), set(["IM1", "HOAC"])) - [IM1H_IM1, OAC_HOAC_H2OAC], - (allowed_updates), - legacy_mode=False, - ) + templates = ProtexTemplates( [IM1H_IM1, OAC_HOAC_H2OAC], (allowed_updates) ) names = templates.get_atom_names_for("HOAC") print(names) print(templates.get_other_resnames("HOAC")) @@ -2311,8 +2307,7 @@ def test_exchange_positions(): allowed_updates = {} allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.165, "prob": 1} templates = ProtexTemplates( - [OAC_HOAC, IM1H_IM1], (allowed_updates), legacy_mode=False - ) + [OAC_HOAC, IM1H_IM1], (allowed_updates)) ionic_liquid = ProtexSystem(simulation, templates) # update = NaiveMCUpdate(ionic_liquid, all_forces=True) # state_update = StateUpdate(update) @@ -2388,3 +2383,60 @@ def test_exchange_positions(): # p1, p2, length, k = drude_force.getParticleParameters(i) # if p1 != p2: # bond_list.append((p1, p2)) + +@pytest.mark.skipif( + os.getenv("CI") == "true", + reason="Cant pass github, gpu needed.", +) +def test_reorient(tmp_path): + def update_neu(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: + r"""manually to explicitliy use the equivalent atom. + """ + print("Called update_neu") + # calculate the distance betwen updateable residues + pos_list, res_list = self._get_positions_for_mutation_sites() + # propose the update candidates based on distances + self._print_start() + candidate_pairs = self._propose_candidate_pair(pos_list, res_list) + im1h = self.ionic_liquid.residues[0] + oac = self.ionic_liquid.residues[1] + candidate_pairs = [(im1h,oac)] + im1h.used_atom = "H7" + oac.used_atom = "O1" #the equivalent one + print(f"{len(candidate_pairs)=}") + + if len(candidate_pairs) == 0: + print("No transfers this time") + self.ionic_liquid.simulation.step( + nr_of_steps + ) # also do the simulation steps if no update occurs, to be consistent in simulation time + elif len(candidate_pairs) > 0: + self.updateMethod._update(candidate_pairs, nr_of_steps) + + self.update_trial += 1 + + if self.updateMethod.to_adapt is not None: + self.updateMethod._adapt_probabilities(self.updateMethod.to_adapt) + + self._print_stop() + + return candidate_pairs + simulation = generate_single_im1h_oac_system(use_plugin=True) + allowed_updates = {} + allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 1.165, "prob": 1} + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) + ionic_liquid = ProtexSystem(simulation, templates) + update = NaiveMCUpdate(ionic_liquid, all_forces=True, include_equivalent_atom=True, reorient=True) + state_update = StateUpdate(update) + import types + state_update.update = types.MethodType(update_neu, state_update) + print(f"{tmp_path=}") + ionic_liquid.simulation.reporters.append( + DCDReporter(f"{tmp_path}/test.dcd", 1) + ) + ionic_liquid.simulation.step(10) + residues = state_update.update(2) + res1, res2 = residues[0] + print(res1.current_name, res1.used_atom) + print(res2.current_name, res2.used_atom) + ionic_liquid.simulation.step(10) \ No newline at end of file diff --git a/protex/testsystems.py b/protex/testsystems.py index bcd6a70d..d704b7a6 100644 --- a/protex/testsystems.py +++ b/protex/testsystems.py @@ -871,20 +871,20 @@ def generate_single_hpts_meoh_system( # use equivalent atom, if this atom is equivalent, but the dummy-real_atom conversion is fixed to the other topology - # it is then internally managed to swap the two atoms -OAC_HOAC_H2OAC = { - "OAC": {"atoms": [{"name": "O2", "mode": "acceptor"}]}, - "HOAC": { - "atoms": [{"name": "H", "mode": "donor"}, {"name": "O1", "mode": "acceptor"}] - }, - "H2OAC": {"atoms": [{"name": "HO1", "mode": "donor"}]}, -} # OAC_HOAC_H2OAC = { -# "OAC": {"atoms": [{"name": "O2", "mode": "acceptor", "equivalent_atom": "O1"}]}, +# "OAC": {"atoms": [{"name": "O2", "mode": "acceptor"}]}, # "HOAC": { # "atoms": [{"name": "H", "mode": "donor"}, {"name": "O1", "mode": "acceptor"}] # }, -# "H2OAC": {"atoms": [{"name": "HO1", "mode": "donor", "equivalent_atom:": "H"}]}, +# "H2OAC": {"atoms": [{"name": "HO1", "mode": "donor"}]}, # } +OAC_HOAC_H2OAC = { + "OAC": {"atoms": [{"name": "O2", "mode": "acceptor", "equivalent_atom": "O1"}]}, + "HOAC": { + "atoms": [{"name": "H", "mode": "donor"}, {"name": "O1", "mode": "acceptor"}] + }, + "H2OAC": {"atoms": [{"name": "HO1", "mode": "donor", "equivalent_atom:": "H"}]}, +} HPTSH_HPTS = { "HPTSH": { "atoms": [{"name": "H7", "mode":"donor"}]}, diff --git a/protex/update.py b/protex/update.py index 967efeec..2ad494cc 100644 --- a/protex/update.py +++ b/protex/update.py @@ -504,10 +504,6 @@ def __init__( super().__init__( ionic_liquid, to_adapt, all_forces, include_equivalent_atom, reorient ) - if reorient: - raise NotImplementedError( - "Currently reorienting atoms if equivalent atoms are used is not implemented. Set reorient=False." - ) def dump(self, fname: str) -> None: """Pickle the NaiveMCUpdate instance. From af83c1fe1ef04dca25d3af78cee2fee675955653 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 10 Mar 2023 15:27:53 +0000 Subject: [PATCH 16/22] =?UTF-8?q?=F0=9F=9B=A0=EF=B8=8F=20[pre-commit.ci]?= =?UTF-8?q?=20Auto=20format=20from=20pre-commit.com=20hooks?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- protex/tests/test_update.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index b4a2a253..153670bf 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -2390,8 +2390,7 @@ def test_exchange_positions(): ) def test_reorient(tmp_path): def update_neu(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: - r"""manually to explicitliy use the equivalent atom. - """ + r"""manually to explicitliy use the equivalent atom.""" print("Called update_neu") # calculate the distance betwen updateable residues pos_list, res_list = self._get_positions_for_mutation_sites() @@ -2439,4 +2438,4 @@ def update_neu(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: res1, res2 = residues[0] print(res1.current_name, res1.used_atom) print(res2.current_name, res2.used_atom) - ionic_liquid.simulation.step(10) \ No newline at end of file + ionic_liquid.simulation.step(10) From 70e949c30601918fe46b0e15d9bbf19d4ac79d89 Mon Sep 17 00:00:00 2001 From: florianj77 Date: Mon, 13 Mar 2023 14:00:03 +0100 Subject: [PATCH 17/22] new h2oac pdb file --- protex/forcefield/file.crd | 4 + protex/forcefield/file.mol2 | 21 + protex/forcefield/file.pdbx | 28 + protex/forcefield/h2oac/small_box.crd | 4382 +++++++-------- protex/forcefield/h2oac/small_box.psf | 2 +- protex/forcefield/h2oac/small_box_init.crd | 3160 +++++------ protex/forcefield/h2oac/small_box_old.crd | 2196 ++++++++ protex/forcefield/h2oac/small_box_old.psf | 5817 ++++++++++++++++++++ protex/forcefield/pdb/h2oac_min.pdb | 33 +- protex/forcefield/pdb/h2oac_min.xyz | 12 + protex/forcefield/pdb/h2oac_test.pdb | 29 +- protex/forcefield/pdb/hoac_dummy_min.pdb | 18 +- protex/forcefield/pdb/hoac_dummy_test.pdb | 13 + protex/forcefield/pdb/oac_dummy_min.pdb | 18 +- protex/forcefield/pdb/oac_dummy_test.pdb | 13 + protex/tests/test_update.py | 149 +- protex/testsystems.py | 52 +- pyproject.toml | 2 +- 18 files changed, 12028 insertions(+), 3921 deletions(-) create mode 100644 protex/forcefield/file.crd create mode 100644 protex/forcefield/file.mol2 create mode 100644 protex/forcefield/file.pdbx create mode 100644 protex/forcefield/h2oac/small_box_old.crd create mode 100644 protex/forcefield/h2oac/small_box_old.psf create mode 100644 protex/forcefield/pdb/h2oac_min.xyz create mode 100644 protex/forcefield/pdb/hoac_dummy_test.pdb create mode 100644 protex/forcefield/pdb/oac_dummy_test.pdb diff --git a/protex/forcefield/file.crd b/protex/forcefield/file.crd new file mode 100644 index 00000000..c41ffdbc --- /dev/null +++ b/protex/forcefield/file.crd @@ -0,0 +1,4 @@ +TITLE : Created by VMD with 9 atoms + 0.014 0.000 5.000 -1.026 0.200 7.000 -0.566 0.260 6.000 -1.689 + -0.670 6.000 -1.620 1.090 8.000 -0.229 0.430 1.000 1.093 -0.600 + 3.000 1.744 -0.740 3.000 0.473 0.250 1.000 diff --git a/protex/forcefield/file.mol2 b/protex/forcefield/file.mol2 new file mode 100644 index 00000000..e0f8dc44 --- /dev/null +++ b/protex/forcefield/file.mol2 @@ -0,0 +1,21 @@ +@MOLECULE +generated by VMD + 9 0 1 0 0 +SMALL +NO_CHARGES +**** +Energy = 0 + +@ATOM + 1 C1 0.0140 0.0000 5.0000 C1 1 H2OA 0.000000 + 2 C2 -1.0260 0.2000 7.0000 C2 1 H2OA 0.000000 + 3 H1 -0.5660 0.2600 6.0000 H1 1 H2OA 0.000000 + 4 H2 -1.6890 -0.6700 6.0000 H2 1 H2OA 0.000000 + 5 H3 -1.6200 1.0900 8.0000 H3 1 H2OA 0.000000 + 6 O1 -0.2290 0.4300 1.0000 O1 1 H2OA 0.000000 + 7 O2 1.0930 -0.6000 3.0000 O2 1 H2OA 0.000000 + 8 H 1.7440 -0.7400 3.0000 H 1 H2OA 0.000000 + 9 HO1 0.4730 0.2500 1.0000 HO1 1 H2OA 0.000000 + +@SUBSTRUCTURE +1 **** 1 TEMP 0 **** **** 0 ROOT diff --git a/protex/forcefield/file.pdbx b/protex/forcefield/file.pdbx new file mode 100644 index 00000000..daf2b3a1 --- /dev/null +++ b/protex/forcefield/file.pdbx @@ -0,0 +1,28 @@ +data_file +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.pdbx_formal_charge +_atom_site.auth_asym_id +ATOM 1 C1 C1 . H2OA C . 1 ? 0.014000 0.000000 5.000000 9.000000 0.000000 C +ATOM 2 C2 C2 . H2OA C . 1 ? -1.026000 0.200000 7.000000 20.000000 0.000000 C +ATOM 3 H1 H1 . H2OA C . 1 ? -0.566000 0.260000 6.000000 13.000000 0.000000 C +ATOM 4 H2 H2 . H2OA C . 1 ? -1.689000 -0.670000 6.000000 89.000000 0.000000 C +ATOM 5 H3 H3 . H2OA C . 1 ? -1.620000 1.090000 8.000000 83.000000 0.000000 C +ATOM 6 O1 O1 . H2OA C . 1 ? -0.229000 0.430000 1.000000 98.000000 0.000000 C +ATOM 7 O2 O2 . H2OA C . 1 ? 1.093000 -0.600000 3.000000 42.000000 0.000000 C +ATOM 8 H H . H2OA C . 1 ? 1.744000 -0.740000 3.000000 75.000000 0.000000 C +ATOM 9 HO1 HO1 . H2OA C . 1 ? 0.473000 0.250000 1.000000 57.000000 0.000000 C +# diff --git a/protex/forcefield/h2oac/small_box.crd b/protex/forcefield/h2oac/small_box.crd index 8b133f94..947b9c06 100644 --- a/protex/forcefield/h2oac/small_box.crd +++ b/protex/forcefield/h2oac/small_box.crd @@ -1,2196 +1,2196 @@ *~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ *~ MINIMIZATION OF PACKMOL STRUCTURE *~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -* DATE: 3/ 6/23 14:56:32 CREATED BY USER: flo +* DATE: 3/13/23 11: 6:12 CREATED BY USER: flo * 2190 EXT - 1 1 IM1H C1 1.5318657149 10.0168993315 -1.6681350886 IM1H 1 0.0000000000 - 2 1 IM1H DC1 1.5655742694 9.9979421600 -1.6531705017 IM1H 1 0.0000000000 - 3 1 IM1H H1 1.2211275928 9.8406569779 -0.6161362992 IM1H 1 0.0000000000 - 4 1 IM1H H2 0.7717994387 9.5999174635 -2.3629346133 IM1H 1 0.0000000000 - 5 1 IM1H H3 1.6681016605 11.1050483669 -1.8461588077 IM1H 1 0.0000000000 - 6 1 IM1H N1 2.8054518167 9.3265836253 -1.9067537152 IM1H 1 0.0000000000 - 7 1 IM1H DN1 2.8451334034 9.3027278772 -1.8890452727 IM1H 1 0.0000000000 - 8 1 IM1H C2 3.0429776858 7.9916960201 -1.7871368568 IM1H 1 0.0000000000 - 9 1 IM1H DC2 3.0664881493 7.9813328053 -1.7686350314 IM1H 1 0.0000000000 - 10 1 IM1H H4 2.2456727282 7.3234553893 -1.4860583552 IM1H 1 0.0000000000 - 11 1 IM1H C3 4.3405666936 7.7440081871 -2.0899194789 IM1H 1 0.0000000000 - 12 1 IM1H DC3 4.3707627595 7.7250424608 -2.0592718244 IM1H 1 0.0000000000 - 13 1 IM1H H5 4.9060137881 6.8203760439 -2.0978091906 IM1H 1 0.0000000000 - 14 1 IM1H C4 3.9708201456 9.8421894369 -2.3080002057 IM1H 1 0.0000000000 - 15 1 IM1H DC4 3.9856346601 9.8431568743 -2.2387517007 IM1H 1 0.0000000000 - 16 1 IM1H H6 4.1174547953 10.9116399421 -2.4592413929 IM1H 1 0.0000000000 - 17 1 IM1H N2 4.9306696391 8.9311358695 -2.4016031896 IM1H 1 0.0000000000 - 18 1 IM1H DN2 4.9473581947 8.9145539580 -2.3687506608 IM1H 1 0.0000000000 - 19 1 IM1H H7 5.8863966684 9.0811189909 -2.6547650144 IM1H 1 0.0000000000 - 20 1 IM1H LPN21 5.2166850780 8.9821332356 -2.4763991611 IM1H 1 0.0000000000 - 21 2 IM1H C1 -7.1128937984 -7.0812847881 -9.9679001045 IM1H 2 0.0000000000 - 22 2 IM1H DC1 -7.1098330616 -7.0764316841 -9.9674425753 IM1H 2 0.0000000000 - 23 2 IM1H H1 -7.0578084541 -8.1034190093 -9.5360109515 IM1H 2 0.0000000000 - 24 2 IM1H H2 -7.0271447107 -7.1416497104 -11.0739399645 IM1H 2 0.0000000000 - 25 2 IM1H H3 -8.1043882020 -6.6129826507 -9.7891462004 IM1H 2 0.0000000000 - 26 2 IM1H N1 -6.0541319523 -6.2763353085 -9.3116142273 IM1H 2 0.0000000000 - 27 2 IM1H DN1 -6.0546158430 -6.2606314328 -9.3341136262 IM1H 2 0.0000000000 - 28 2 IM1H C2 -4.7455330659 -6.5295375433 -9.3042887816 IM1H 2 0.0000000000 - 29 2 IM1H DC2 -4.7455443871 -6.4886699849 -9.4147147014 IM1H 2 0.0000000000 - 30 2 IM1H H4 -4.3495334906 -7.3441057784 -9.8980496152 IM1H 2 0.0000000000 - 31 2 IM1H C3 -4.0583565771 -5.4787290942 -8.7666766450 IM1H 2 0.0000000000 - 32 2 IM1H DC3 -4.0935226322 -5.4879524664 -8.7629878983 IM1H 2 0.0000000000 - 33 2 IM1H H5 -3.0040159780 -5.3213473536 -8.5756638462 IM1H 2 0.0000000000 - 34 2 IM1H C4 -6.1962795767 -5.1816615417 -8.6237187965 IM1H 2 0.0000000000 - 35 2 IM1H DC4 -6.2248647512 -5.1677314164 -8.6713907359 IM1H 2 0.0000000000 - 36 2 IM1H H6 -7.1482243745 -4.6624842720 -8.5125609523 IM1H 2 0.0000000000 - 37 2 IM1H N2 -4.9811335998 -4.6699802530 -8.2295761681 IM1H 2 0.0000000000 - 38 2 IM1H DN2 -5.0151455841 -4.6516176576 -8.2776792442 IM1H 2 0.0000000000 - 39 2 IM1H H7 -4.8591277528 -3.7821271785 -7.7859192142 IM1H 2 0.0000000000 - 40 2 IM1H LPN21 -4.9277687686 -4.4287268943 -8.0594320771 IM1H 2 0.0000000000 - 41 3 IM1H C1 -3.5294387161 -6.6305358534 5.9726699301 IM1H 3 0.0000000000 - 42 3 IM1H DC1 -3.5327734977 -6.6357143367 5.9575602053 IM1H 3 0.0000000000 - 43 3 IM1H H1 -3.5252229594 -5.6022164066 6.3932199796 IM1H 3 0.0000000000 - 44 3 IM1H H2 -2.6679240351 -7.2088815383 6.3696960303 IM1H 3 0.0000000000 - 45 3 IM1H H3 -4.4822765870 -7.1372699412 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7.0073639981 -2.4280407267 IM1H 15 0.0000000000 - 290 15 IM1H H4 -7.7580553084 6.0185057282 -2.2453539654 IM1H 15 0.0000000000 - 291 15 IM1H C3 -9.4741013404 7.4284203443 -2.2714427228 IM1H 15 0.0000000000 - 292 15 IM1H DC3 -9.5118350196 7.4208503019 -2.2891877429 IM1H 15 0.0000000000 - 293 15 IM1H H5 -10.3822687473 6.8954910988 -2.0182483678 IM1H 15 0.0000000000 - 294 15 IM1H C4 -8.2257925422 9.1045852130 -2.8333463836 IM1H 15 0.0000000000 - 295 15 IM1H DC4 -8.2425036429 9.0696749270 -2.8052809547 IM1H 15 0.0000000000 - 296 15 IM1H H6 -7.8874121158 10.1085919818 -3.0894110147 IM1H 15 0.0000000000 - 297 15 IM1H N2 -9.4960471134 8.7661729249 -2.5433679040 IM1H 15 0.0000000000 - 298 15 IM1H DN2 -9.5102279576 8.7426609418 -2.5526413671 IM1H 15 0.0000000000 - 299 15 IM1H H7 -10.2935285887 9.3695137111 -2.5451548205 IM1H 15 0.0000000000 - 300 15 IM1H LPN21 -9.7333142610 8.9497305440 -2.5400662160 IM1H 15 0.0000000000 - 301 16 OAC C1 6.7728185881 -7.3950913192 -4.4114573901 OAC 1 0.0000000000 - 302 16 OAC DC1 7.0170963099 -7.6699708763 -4.7367572911 OAC 1 0.0000000000 - 303 16 OAC C2 6.2393094019 -6.4312942080 -3.6858299731 OAC 1 0.0000000000 - 304 16 OAC DC2 6.3188086950 -6.5353874013 -3.7547380654 OAC 1 0.0000000000 - 305 16 OAC H1 5.3393967833 -6.0840903599 -4.2371264166 OAC 1 0.0000000000 - 306 16 OAC H2 6.9869743309 -5.6219714241 -3.5433000245 OAC 1 0.0000000000 - 307 16 OAC H3 5.9803271095 -6.9203037412 -2.7224407222 OAC 1 0.0000000000 - 308 16 OAC O1 7.0583882308 -8.6633962271 -4.6051303713 OAC 1 0.0000000000 - 309 16 OAC DO1 6.9857814926 -8.7067005870 -4.4774413115 OAC 1 0.0000000000 - 310 16 OAC O2 7.2345692447 -7.5965404325 -5.1263458476 OAC 1 0.0000000000 - 311 16 OAC DO2 7.3538816900 -7.2968459381 -5.3212561485 OAC 1 0.0000000000 - 312 16 OAC H 6.9153764202 -8.2026883112 -4.4410271696 OAC 1 0.0000000000 - 313 16 OAC HO1 7.4959529655 -8.3399663922 -5.4069353635 OAC 1 0.0000000000 - 314 16 OAC LPO11 6.9392008202 -8.8551312221 -4.3376756034 OAC 1 0.0000000000 - 315 16 OAC LPO12 7.2295911744 -8.7026786300 -4.9078620097 OAC 1 0.0000000000 - 316 16 OAC LPO21 7.3182342570 -7.3049503918 -5.3009179354 OAC 1 0.0000000000 - 317 16 OAC LPO22 7.2773097439 -7.9432777218 -5.1474764401 OAC 1 0.0000000000 - 318 17 OAC C1 -2.3449645918 -6.5758200623 -6.2028607942 OAC 2 0.0000000000 - 319 17 OAC DC1 -2.6866708229 -6.2747101537 -6.2982447919 OAC 2 0.0000000000 - 320 17 OAC C2 -1.2176374125 -7.1913594380 -5.8712002630 OAC 2 0.0000000000 - 321 17 OAC DC2 -1.3299317623 -7.1550668332 -5.8876382969 OAC 2 0.0000000000 - 322 17 OAC H1 -1.0720476672 -7.0735724300 -4.7760971413 OAC 2 0.0000000000 - 323 17 OAC H2 -0.3712874712 -6.7738905767 -6.4574873317 OAC 2 0.0000000000 - 324 17 OAC H3 -1.3917341245 -8.2611923961 -6.1150624731 OAC 2 0.0000000000 - 325 17 OAC O1 -3.6412949336 -6.6287219546 -6.5427014375 OAC 2 0.0000000000 - 326 17 OAC DO1 -3.6149937337 -6.7685302040 -6.5314936554 OAC 2 0.0000000000 - 327 17 OAC O2 -2.7394722364 -5.8197393559 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20 OAC DO2 -2.0192880764 -9.5290105710 -8.2166430188 OAC 5 0.0000000000 - 380 20 OAC H -2.3535861625 -9.9980828632 -7.0295107421 OAC 5 0.0000000000 - 381 20 OAC HO1 -3.0084704193 -9.4882306519 -7.7747956609 OAC 5 0.0000000000 - 382 20 OAC LPO11 -2.8717699196 -10.0072440670 -6.5755609581 OAC 5 0.0000000000 - 383 20 OAC LPO12 -3.0738626798 -9.7503012621 -7.1463672299 OAC 5 0.0000000000 - 384 20 OAC LPO21 -2.0441781629 -9.5477634597 -8.2152864138 OAC 5 0.0000000000 - 385 20 OAC LPO22 -2.5201886277 -9.6354412724 -7.7698568154 OAC 5 0.0000000000 - 386 21 OAC C1 -8.3587506392 9.1769099731 -5.7501044930 OAC 6 0.0000000000 - 387 21 OAC DC1 -8.2421327164 9.5830172802 -5.7799741391 OAC 6 0.0000000000 - 388 21 OAC C2 -8.9094928686 8.0850074043 -5.7056214069 OAC 6 0.0000000000 - 389 21 OAC DC2 -8.8601451012 8.2450219147 -5.7082482946 OAC 6 0.0000000000 - 390 21 OAC H1 -9.3726768702 8.0506792097 -4.6963626906 OAC 6 0.0000000000 - 391 21 OAC H2 -8.0852296585 7.3507234124 -5.8310733183 OAC 6 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8.7624897177 OAC 7 0.0000000000 - 405 22 OAC C2 0.3841216236 -6.8305903631 9.9722087760 OAC 7 0.0000000000 - 406 22 OAC DC2 0.3834982508 -6.8745784067 9.9399882523 OAC 7 0.0000000000 - 407 22 OAC H1 0.9240199269 -5.8805804223 10.1729870977 OAC 7 0.0000000000 - 408 22 OAC H2 0.9573247465 -7.4415793932 10.7019015794 OAC 7 0.0000000000 - 409 22 OAC H3 -0.7232691990 -6.7421495868 9.9858027556 OAC 7 0.0000000000 - 410 22 OAC O1 0.2157545122 -7.0937015627 7.8926917292 OAC 7 0.0000000000 - 411 22 OAC DO1 0.0783963321 -7.0488735072 7.9575327506 OAC 7 0.0000000000 - 412 22 OAC O2 1.1560395760 -7.3948090077 8.6059505322 OAC 7 0.0000000000 - 413 22 OAC DO2 1.4701901769 -7.4755932883 8.8101995438 OAC 7 0.0000000000 - 414 22 OAC H 0.2647991196 -7.0546991981 8.4357248982 OAC 7 0.0000000000 - 415 22 OAC HO1 1.1139806806 -7.4488909492 7.8152885600 OAC 7 0.0000000000 - 416 22 OAC LPO11 -0.1034214941 -6.9533725278 7.8621231343 OAC 7 0.0000000000 - 417 22 OAC LPO12 0.4646785558 -7.2394295230 7.6944489940 OAC 7 0.0000000000 - 418 22 OAC LPO21 1.4488987370 -7.4923067985 8.7709586915 OAC 7 0.0000000000 - 419 22 OAC LPO22 1.0182883817 -7.3905879651 8.2842258187 OAC 7 0.0000000000 - 420 23 OAC C1 -8.4713279164 -2.1098970041 -1.7908585673 OAC 8 0.0000000000 - 421 23 OAC DC1 -8.5979725143 -2.0247661171 -1.3535579375 OAC 8 0.0000000000 - 422 23 OAC C2 -8.3457878545 -2.3095522851 -3.0979697186 OAC 8 0.0000000000 - 423 23 OAC DC2 -8.3500740862 -2.3163962094 -2.9536815085 OAC 8 0.0000000000 - 424 23 OAC H1 -8.0938251645 -1.3223090607 -3.5408993056 OAC 8 0.0000000000 - 425 23 OAC H2 -9.2926071165 -2.7299705914 -3.4993457702 OAC 8 0.0000000000 - 426 23 OAC H3 -7.5077680214 -3.0319055299 -3.1992097812 OAC 8 0.0000000000 - 427 23 OAC O1 -7.9981170255 -2.2081089803 -0.5989851660 OAC 8 0.0000000000 - 428 23 OAC DO1 -7.8811086076 -2.3439355946 -0.6552742097 OAC 8 0.0000000000 - 429 23 OAC O2 -8.9840419915 -1.8304070491 -1.1483763012 OAC 8 0.0000000000 - 430 23 OAC DO2 -9.2677284636 -1.6652803061 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27 OAC O1 -8.0926298317 -10.1068614266 -1.2168029650 OAC 12 0.0000000000 - 496 27 OAC DO1 -7.9932302414 -10.1810273656 -1.2723526567 OAC 12 0.0000000000 - 497 27 OAC O2 -8.0886763844 -9.5121069016 -0.1541918790 OAC 12 0.0000000000 - 498 27 OAC DO2 -8.1277329783 -9.3091612228 0.1692355230 OAC 12 0.0000000000 - 499 27 OAC H -7.7639355661 -10.1077329747 -0.8460979292 OAC 12 0.0000000000 - 500 27 OAC HO1 -8.6582593389 -9.4788686099 -0.7428311480 OAC 12 0.0000000000 - 501 27 OAC LPO11 -7.9414391752 -10.3298454844 -1.4402296765 OAC 12 0.0000000000 - 502 27 OAC LPO12 -8.3773117076 -9.9048942423 -1.1910059498 OAC 12 0.0000000000 - 503 27 OAC LPO21 -8.1156796536 -9.3239102879 0.1396666891 OAC 12 0.0000000000 - 504 27 OAC LPO22 -8.2614355481 -9.5684465102 -0.4533241572 OAC 12 0.0000000000 - 505 28 OAC C1 -2.4789685923 5.8031109774 -3.6049808036 OAC 13 0.0000000000 - 506 28 OAC DC1 -2.0859912943 5.9668191310 -3.8957284688 OAC 13 0.0000000000 - 507 28 OAC C2 -3.2438169100 5.2454195499 -2.6930723751 OAC 13 0.0000000000 - 508 28 OAC DC2 -3.1462266821 5.3636002741 -2.7712702716 OAC 13 0.0000000000 - 509 28 OAC H1 -2.8989658546 5.6162439962 -1.7041901876 OAC 13 0.0000000000 - 510 28 OAC H2 -3.1632730843 4.1410660999 -2.7838311218 OAC 13 0.0000000000 - 511 28 OAC H3 -4.2582570080 5.6332812571 -2.9271569402 OAC 13 0.0000000000 - 512 28 OAC O1 -2.2575754478 6.7551778314 -4.5275624846 OAC 13 0.0000000000 - 513 28 OAC DO1 -2.3945747866 6.7940211238 -4.5132691868 OAC 13 0.0000000000 - 514 28 OAC O2 -1.6726359674 5.8476868059 -3.9688742374 OAC 13 0.0000000000 - 515 28 OAC DO2 -1.3949581947 5.6095523982 -3.7690275788 OAC 13 0.0000000000 - 516 28 OAC H -2.4381669225 6.4036520320 -4.1782208983 OAC 13 0.0000000000 - 517 28 OAC HO1 -1.3779808601 6.3498997332 -4.5595628743 OAC 13 0.0000000000 - 518 28 OAC LPO11 -2.5329197872 6.9704695363 -4.5458648492 OAC 13 0.0000000000 - 519 28 OAC LPO12 -1.9427960482 6.7094704820 -4.6735925081 OAC 13 0.0000000000 - 520 28 OAC LPO21 -1.4562130591 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546 30 OAC O1 9.6806410455 -0.0938472376 9.6943150200 OAC 15 0.0000000000 - 547 30 OAC DO1 9.8689822037 -0.1973176259 9.7127357257 OAC 15 0.0000000000 - 548 30 OAC O2 9.2584445951 -0.0825687716 8.4990076978 OAC 15 0.0000000000 - 549 30 OAC DO2 9.0088112147 -0.1603621859 8.2580069267 OAC 15 0.0000000000 - 550 30 OAC H 9.9091026268 -0.3984920453 9.1438314040 OAC 15 0.0000000000 - 551 30 OAC HO1 9.0569987748 0.3836112570 9.1268075710 OAC 15 0.0000000000 - 552 30 OAC LPO11 9.8314529588 -0.2697835014 9.9566167506 OAC 15 0.0000000000 - 553 30 OAC LPO12 9.5308997938 0.2159947604 9.6304754255 OAC 15 0.0000000000 - 554 30 OAC LPO21 9.0999737993 -0.0544970436 8.1882039254 OAC 15 0.0000000000 - 555 30 OAC LPO22 9.3043091163 0.1000496836 8.7940448913 OAC 15 0.0000000000 - 556 31 OAC C1 3.8566360464 -1.4067385993 -1.7828867915 OAC 16 0.0000000000 - 557 31 OAC DC1 4.2115958481 -1.0678290289 -1.7616289710 OAC 16 0.0000000000 - 558 31 OAC C2 2.8644346103 -2.2436027968 -2.0519137343 OAC 16 0.0000000000 - 559 31 OAC DC2 3.0077420274 -2.1718005776 -2.0075535591 OAC 16 0.0000000000 - 560 31 OAC H1 3.2282759638 -2.9219995865 -2.8529869305 OAC 16 0.0000000000 - 561 31 OAC H2 1.9756376335 -1.6504722040 -2.3561456100 OAC 16 0.0000000000 - 562 31 OAC H3 2.7003519715 -2.8017009495 -1.1053809344 OAC 16 0.0000000000 - 563 31 OAC O1 4.8556302836 -1.0242159636 -0.9705806538 OAC 16 0.0000000000 - 564 31 OAC DO1 4.8121563124 -1.1326322301 -0.8727759344 OAC 16 0.0000000000 - 565 31 OAC O2 4.3435965335 -0.7310420080 -2.0265972149 OAC 16 0.0000000000 - 566 31 OAC DO2 4.2447352748 -0.6130907408 -2.3915001688 OAC 16 0.0000000000 - 567 31 OAC H 4.4421376975 -1.2462670255 -1.2118617851 OAC 16 0.0000000000 - 568 31 OAC HO1 4.9850694036 -0.3597232415 -1.6638741970 OAC 16 0.0000000000 - 569 31 OAC LPO11 4.8742975034 -1.2386702523 -0.6946080230 OAC 16 0.0000000000 - 570 31 OAC LPO12 5.0150269580 -0.7415796299 -1.1017652681 OAC 16 0.0000000000 - 571 31 OAC LPO21 4.2404323220 -0.6162543441 -2.3407324369 OAC 16 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0.0000000000 - 585 32 OAC HO1 -0.2923565223 -10.2850605522 2.9144868462 OAC 17 0.0000000000 - 586 32 OAC LPO11 -1.3339300879 -9.4893007984 2.9050101297 OAC 17 0.0000000000 - 587 32 OAC LPO12 -0.8829402382 -9.9680042698 2.9165005824 OAC 17 0.0000000000 - 588 32 OAC LPO21 0.5009404817 -9.6085326262 2.8913850684 OAC 17 0.0000000000 - 589 32 OAC LPO22 -0.1364885992 -9.7708200673 2.8966616083 OAC 17 0.0000000000 - 590 33 OAC C1 -3.2713020370 -0.2340394083 3.4530356307 OAC 18 0.0000000000 - 591 33 OAC DC1 -3.0376233922 -0.5998701955 3.2992448094 OAC 18 0.0000000000 - 592 33 OAC C2 -4.0462368948 0.6782489977 4.0107632051 OAC 18 0.0000000000 - 593 33 OAC DC2 -3.9428297564 0.6269473925 3.9406122604 OAC 18 0.0000000000 - 594 33 OAC H1 -3.8369021417 0.6840374752 5.1018481953 OAC 18 0.0000000000 - 595 33 OAC H2 -5.1135524903 0.4715573567 3.7817719715 OAC 18 0.0000000000 - 596 33 OAC H3 -3.6908407756 1.6186431127 3.5378218676 OAC 18 0.0000000000 - 597 33 OAC O1 -2.1742600013 -0.5289282261 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1457 77 HOAC LPO12 6.9166150089 -11.0853597650 -3.7398630227 HOAC 2 0.0000000000 - 1458 77 HOAC LPO21 5.6491276046 -10.4535689135 -4.5286448104 HOAC 2 0.0000000000 - 1459 77 HOAC LPO22 5.6135969492 -11.0969798760 -4.6394205838 HOAC 2 0.0000000000 - 1460 78 HOAC C1 -10.7322093360 5.5043322267 -8.8354505030 HOAC 3 0.0000000000 - 1461 78 HOAC DC1 -10.7379271622 5.6356468294 -8.8973646855 HOAC 3 0.0000000000 - 1462 78 HOAC C2 -10.4865495561 4.9446570182 -9.8809621529 HOAC 3 0.0000000000 - 1463 78 HOAC DC2 -10.2711037693 4.8815039581 -9.9323798420 HOAC 3 0.0000000000 - 1464 78 HOAC H1 -9.4102232591 4.9989067381 -10.1509615453 HOAC 3 0.0000000000 - 1465 78 HOAC H2 -10.9506510882 5.5185868595 -10.7113447796 HOAC 3 0.0000000000 - 1466 78 HOAC H3 -10.6063483206 3.8570421388 -9.6884442830 HOAC 3 0.0000000000 - 1467 78 HOAC O1 -10.9360396417 5.8825663269 -7.4097013062 HOAC 3 0.0000000000 - 1468 78 HOAC DO1 -10.8403076560 4.7594496657 -8.3388593019 HOAC 3 0.0000000000 - 1469 78 HOAC O2 -10.8885737490 6.0051805462 -8.9505878984 HOAC 3 0.0000000000 - 1470 78 HOAC DO2 -10.7590760512 6.2474947503 -8.7580922690 HOAC 3 0.0000000000 - 1471 78 HOAC H -10.9027625897 5.2552486331 -8.3371045628 HOAC 3 0.0000000000 - 1472 78 HOAC HO1 -10.9644209161 6.6776132447 -7.9629245002 HOAC 3 0.0000000000 - 1473 78 HOAC LPO11 -11.0213517760 6.1588256246 -7.4897178058 HOAC 3 0.0000000000 - 1474 78 HOAC LPO12 -10.8521608710 5.6089668251 -7.3196587361 HOAC 3 0.0000000000 - 1475 78 HOAC LPO21 -10.6561703603 6.2387752675 -8.8325956483 HOAC 3 0.0000000000 - 1476 78 HOAC LPO22 -11.1879159795 6.0039474263 -9.1319513690 HOAC 3 0.0000000000 - 1477 79 HOAC C1 -2.3598337871 -10.1634422941 -0.3452895950 HOAC 4 0.0000000000 - 1478 79 HOAC DC1 -2.2206771104 -10.1031459176 -0.1688688835 HOAC 4 0.0000000000 - 1479 79 HOAC C2 -3.1063220484 -10.2509065938 -1.4449126189 HOAC 4 0.0000000000 - 1480 79 HOAC DC2 -3.2225391142 -9.7608042805 -1.4436591041 HOAC 4 0.0000000000 - 1481 79 HOAC H1 -4.0923112775 -10.7352836825 -1.2790057883 HOAC 4 0.0000000000 - 1482 79 HOAC H2 -2.4903423184 -10.2199031033 -2.3689952762 HOAC 4 0.0000000000 - 1483 79 HOAC H3 -3.6906799210 -9.3177083350 -1.5931957511 HOAC 4 0.0000000000 - 1484 79 HOAC O1 -1.9592688814 -9.5268973856 0.8616356507 HOAC 4 0.0000000000 - 1485 79 HOAC DO1 -2.2441810153 -9.4132701888 0.6286569912 HOAC 4 0.0000000000 - 1486 79 HOAC O2 -1.9680796693 -10.4002634103 -0.1071415881 HOAC 4 0.0000000000 - 1487 79 HOAC DO2 -1.7232672938 -10.5449938494 -0.0027876646 HOAC 4 0.0000000000 - 1488 79 HOAC H -2.6021334871 -9.6678736944 -0.1304237877 HOAC 4 0.0000000000 - 1489 79 HOAC HO1 -1.3634410786 -10.2891002655 0.8068907860 HOAC 4 0.0000000000 - 1490 79 HOAC LPO11 -1.7462010179 -9.7333791749 0.9059905403 HOAC 4 0.0000000000 - 1491 79 HOAC LPO12 -2.1693871962 -9.3157284153 0.8261679222 HOAC 4 0.0000000000 - 1492 79 HOAC LPO21 -2.0859828882 -10.6402753951 0.1186748818 HOAC 4 0.0000000000 - 1493 79 HOAC LPO22 -1.6604739061 -10.2828506960 -0.2258553151 HOAC 4 0.0000000000 - 1494 80 HOAC C1 7.9142258764 -7.3213097599 0.0756116852 HOAC 5 0.0000000000 - 1495 80 HOAC DC1 7.9065514654 -7.3195850566 0.1465694700 HOAC 5 0.0000000000 - 1496 80 HOAC C2 8.1379598618 -5.9101132046 -0.4794655797 HOAC 5 0.0000000000 - 1497 80 HOAC DC2 8.1054628145 -5.9747500564 -0.4932563815 HOAC 5 0.0000000000 - 1498 80 HOAC H1 9.2273958477 -5.6923246220 -0.4751798920 HOAC 5 0.0000000000 - 1499 80 HOAC H2 7.5837818808 -5.1529892346 0.1154890900 HOAC 5 0.0000000000 - 1500 80 HOAC H3 7.7612139745 -5.9130241248 -1.5246330610 HOAC 5 0.0000000000 - 1501 80 HOAC O1 7.6270100882 -8.6492137631 0.0093837881 HOAC 5 0.0000000000 - 1502 80 HOAC DO1 7.6325708414 -8.3212712818 -0.2588156990 HOAC 5 0.0000000000 - 1503 80 HOAC O2 7.9523200987 -7.4332720819 0.5550017239 HOAC 5 0.0000000000 - 1504 80 HOAC DO2 7.9538437012 -7.5106924483 0.7800085858 HOAC 5 0.0000000000 - 1505 80 HOAC H 7.7817228385 -7.5329736861 -0.3936379153 HOAC 5 0.0000000000 - 1506 80 HOAC HO1 7.7916760329 -8.4436368512 0.9418988070 HOAC 5 0.0000000000 - 1507 80 HOAC LPO11 7.6594614140 -8.6764083408 0.3063810379 HOAC 5 0.0000000000 - 1508 80 HOAC LPO12 7.5923476818 -8.6322418229 -0.2881233056 HOAC 5 0.0000000000 - 1509 80 HOAC LPO21 8.2740018580 -7.5482323629 0.6311921405 HOAC 5 0.0000000000 - 1510 80 HOAC LPO22 7.6533866199 -7.3642940540 0.7234677646 HOAC 5 0.0000000000 - 1511 81 HOAC C1 1.3399084498 6.4380327361 4.0288464417 HOAC 6 0.0000000000 - 1512 81 HOAC DC1 1.2867914735 6.4164906445 4.0915237695 HOAC 6 0.0000000000 - 1513 81 HOAC C2 2.4801928461 7.3049530381 4.5738041815 HOAC 6 0.0000000000 - 1514 81 HOAC DC2 2.4599610469 7.2329580504 4.5279324585 HOAC 6 0.0000000000 - 1515 81 HOAC H1 2.9343589008 6.8074556512 5.4572918987 HOAC 6 0.0000000000 - 1516 81 HOAC H2 2.1140110634 8.3213845737 4.8328386132 HOAC 6 0.0000000000 - 1517 81 HOAC H3 3.2472460221 7.3538682227 3.7715836819 HOAC 6 0.0000000000 - 1518 81 HOAC O1 0.7271208313 5.6280683002 3.1512651450 HOAC 6 0.0000000000 - 1519 81 HOAC DO1 1.1262306826 5.7790772430 3.2189967849 HOAC 6 0.0000000000 - 1520 81 HOAC O2 0.9375327270 6.3223667855 4.3062370301 HOAC 6 0.0000000000 - 1521 81 HOAC DO2 0.6898257617 6.3249978797 4.3759550013 HOAC 6 0.0000000000 - 1522 81 HOAC H 1.6387212296 6.2195549101 3.6453850027 HOAC 6 0.0000000000 - 1523 81 HOAC HO1 0.1127798490 5.7282231665 3.8939058124 HOAC 6 0.0000000000 - 1524 81 HOAC LPO11 0.5017679621 5.5813728118 3.3437115419 HOAC 6 0.0000000000 - 1525 81 HOAC LPO12 0.9476931786 5.6684450371 2.9519724990 HOAC 6 0.0000000000 - 1526 81 HOAC LPO21 1.0323856720 6.1663160042 4.6048187986 HOAC 6 0.0000000000 - 1527 81 HOAC LPO22 0.6433373079 6.4310055822 4.1508450507 HOAC 6 0.0000000000 - 1528 82 HOAC C1 -3.9207482299 -6.1114889803 10.5615528280 HOAC 7 0.0000000000 - 1529 82 HOAC DC1 -3.8406324055 -6.2172852379 10.5507000448 HOAC 7 0.0000000000 - 1530 82 HOAC C2 -5.2652282528 -6.3863495568 10.3456298609 HOAC 7 0.0000000000 - 1531 82 HOAC DC2 -5.2396716320 -6.4218530261 10.3343698218 HOAC 7 0.0000000000 - 1532 82 HOAC H1 -5.4316771022 -6.0996968849 9.2852308660 HOAC 7 0.0000000000 - 1533 82 HOAC H2 -5.8889940488 -5.6529229027 10.8999966859 HOAC 7 0.0000000000 - 1534 82 HOAC H3 -5.5142257520 -7.4625868332 10.4640974538 HOAC 7 0.0000000000 - 1535 82 HOAC O1 -3.0761316651 -6.3837425910 10.0200966822 HOAC 7 0.0000000000 - 1536 82 HOAC DO1 -3.5658677775 -6.9667997463 10.8413956895 HOAC 7 0.0000000000 - 1537 82 HOAC O2 -3.6886868296 -6.3005488277 11.0468513653 HOAC 7 0.0000000000 - 1538 82 HOAC DO2 -3.4970831255 -5.7880466711 10.7861941804 HOAC 7 0.0000000000 - 1539 82 HOAC H -3.5983734985 -7.2429038413 10.8400385714 HOAC 7 0.0000000000 - 1540 82 HOAC HO1 -2.6344121404 -6.0110986199 10.7979021416 HOAC 7 0.0000000000 - 1541 82 HOAC LPO11 -2.9434679517 -6.4866321279 10.2687210622 HOAC 7 0.0000000000 - 1542 82 HOAC LPO12 -3.2002875481 -6.2835954672 9.7660182094 HOAC 7 0.0000000000 - 1543 82 HOAC LPO21 -3.3394458444 -6.2814314968 11.0339959410 HOAC 7 0.0000000000 - 1544 82 HOAC LPO22 -3.9365321467 -6.3918730326 11.2764871386 HOAC 7 0.0000000000 - 1545 83 HOAC C1 -6.7596224822 1.7654477887 -0.9411100684 HOAC 8 0.0000000000 - 1546 83 HOAC DC1 -6.8280072200 1.8471917691 -0.9195965881 HOAC 8 0.0000000000 - 1547 83 HOAC C2 -7.2675515961 0.3249678585 -0.9648807511 HOAC 8 0.0000000000 - 1548 83 HOAC DC2 -7.1977577341 0.4130835648 -0.9528308793 HOAC 8 0.0000000000 - 1549 83 HOAC H1 -7.6676020614 0.1133020989 -1.9795128182 HOAC 8 0.0000000000 - 1550 83 HOAC H2 -8.0407353625 0.1658271987 -0.1830993775 HOAC 8 0.0000000000 - 1551 83 HOAC H3 -6.3741188030 -0.3079829442 -0.7765402971 HOAC 8 0.0000000000 - 1552 83 HOAC O1 -5.8509324051 2.7801856106 -0.8836402229 HOAC 8 0.0000000000 - 1553 83 HOAC DO1 -5.8529934725 2.3570986882 -0.9050217636 HOAC 8 0.0000000000 - 1554 83 HOAC O2 -7.0678123404 2.1733237096 -0.9614415117 HOAC 8 0.0000000000 - 1555 83 HOAC DO2 -7.2183526911 2.4060175751 -0.9016918630 HOAC 8 0.0000000000 - 1556 83 HOAC H -6.2489466291 1.6553653093 -0.9496498814 HOAC 8 0.0000000000 - 1557 83 HOAC HO1 -6.7186700257 3.2100584060 -0.9183072415 HOAC 8 0.0000000000 - 1558 83 HOAC LPO11 -6.0702214442 2.9844056019 -0.8980107671 HOAC 8 0.0000000000 - 1559 83 HOAC LPO12 -5.6246639972 2.5837595084 -0.8688282705 HOAC 8 0.0000000000 - 1560 83 HOAC LPO21 -7.1582668659 2.2451240461 -1.2918392879 HOAC 8 0.0000000000 - 1561 83 HOAC LPO22 -7.1368838338 2.2937654301 -0.6401582710 HOAC 8 0.0000000000 - 1562 84 HOAC C1 -9.3044293129 -4.7036502627 -1.2183433828 HOAC 9 0.0000000000 - 1563 84 HOAC DC1 -9.2272715163 -4.7625866418 -1.2715461243 HOAC 9 0.0000000000 - 1564 84 HOAC C2 -10.2648332029 -4.8963871790 -2.4071550010 HOAC 9 0.0000000000 - 1565 84 HOAC DC2 -10.2479552712 -4.8914745206 -2.3672307260 HOAC 9 0.0000000000 - 1566 84 HOAC H1 -10.7636649120 -5.8826262500 -2.2939276989 HOAC 9 0.0000000000 - 1567 84 HOAC H2 -9.7452237319 -4.8533747061 -3.3882140844 HOAC 9 0.0000000000 - 1568 84 HOAC H3 -11.0226482852 -4.0866920840 -2.3405880790 HOAC 9 0.0000000000 - 1569 84 HOAC O1 -8.8705053631 -4.2788192263 -0.0419982538 HOAC 9 0.0000000000 - 1570 84 HOAC DO1 -9.2110266126 -4.2072152660 -0.3606620004 HOAC 9 0.0000000000 - 1571 84 HOAC O2 -8.8439550298 -4.8991666479 -1.2346672102 HOAC 9 0.0000000000 - 1572 84 HOAC DO2 -8.6387240143 -5.0896643970 -1.1796497626 HOAC 9 0.0000000000 - 1573 84 HOAC H -9.5704189220 -4.3026987556 -0.9992160104 HOAC 9 0.0000000000 - 1574 84 HOAC HO1 -8.1477721881 -4.8260481024 -0.3842822234 HOAC 9 0.0000000000 - 1575 84 HOAC LPO11 -8.6044323885 -4.4099240945 -0.0869057779 HOAC 9 0.0000000000 - 1576 84 HOAC LPO12 -9.1331460488 -4.1443539931 0.0122140259 HOAC 9 0.0000000000 - 1577 84 HOAC LPO21 -8.8015816399 -5.1399248765 -0.9841877276 HOAC 9 0.0000000000 - 1578 84 HOAC LPO22 -8.6603283478 -4.7641597490 -1.5002879529 HOAC 9 0.0000000000 - 1579 85 HOAC C1 3.0979779689 -2.2458063394 -10.2390510615 HOAC 10 0.0000000000 - 1580 85 HOAC DC1 3.5526981604 -1.1878152366 -10.0386650480 HOAC 10 0.0000000000 - 1581 85 HOAC C2 2.9609903729 -2.2064028861 -10.2345268131 HOAC 10 0.0000000000 - 1582 85 HOAC DC2 2.1904623489 -2.5365913515 -10.3388325000 HOAC 10 0.0000000000 - 1583 85 HOAC H1 3.9651002249 -2.6807391877 -10.2015195628 HOAC 10 0.0000000000 - 1584 85 HOAC H2 2.0165303033 -2.1870134468 -10.8192833669 HOAC 10 0.0000000000 - 1585 85 HOAC H3 2.3025545240 -2.8520179578 -9.6148781932 HOAC 10 0.0000000000 - 1586 85 HOAC O1 4.2684248729 -0.8011029554 -9.1830375052 HOAC 10 0.0000000000 - 1587 85 HOAC DO1 4.1064802642 -1.0459935875 -9.0283321626 HOAC 10 0.0000000000 - 1588 85 HOAC O2 3.6461220813 -1.0130992748 -10.2670434441 HOAC 10 0.0000000000 - 1589 85 HOAC DO2 3.9178407499 -0.8627798213 -10.5611422183 HOAC 10 0.0000000000 - 1590 85 HOAC H 3.5821272795 -1.6434663593 -9.5338974798 HOAC 10 0.0000000000 - 1591 85 HOAC HO1 4.4694570794 -0.3617937276 -10.0230103951 HOAC 10 0.0000000000 - 1592 85 HOAC LPO11 4.2456660707 -0.6079519856 -9.4114554112 HOAC 10 0.0000000000 - 1593 85 HOAC LPO12 4.2969154873 -0.9871790478 -8.9494481803 HOAC 10 0.0000000000 - 1594 85 HOAC LPO21 3.9827648789 -1.0282651593 -10.3616035983 HOAC 10 0.0000000000 - 1595 85 HOAC LPO22 3.4080677871 -0.7687893030 -10.1886674864 HOAC 10 0.0000000000 - 1596 86 HOAC C1 -10.4494894076 -9.9808318465 -1.9498859576 HOAC 11 0.0000000000 - 1597 86 HOAC DC1 -10.4830810733 -10.0626360508 -1.9156558660 HOAC 11 0.0000000000 - 1598 86 HOAC C2 -10.2133745579 -10.3407545875 -3.4438322956 HOAC 11 0.0000000000 - 1599 86 HOAC DC2 -10.2684190548 -10.3075547173 -3.3540902341 HOAC 11 0.0000000000 - 1600 86 HOAC H1 -11.0233904907 -11.0216545605 -3.7823148172 HOAC 11 0.0000000000 - 1601 86 HOAC H2 -9.2180574673 -10.8174121466 -3.5721384246 HOAC 11 0.0000000000 - 1602 86 HOAC H3 -10.2747287343 -9.3826300642 -4.0028976436 HOAC 11 0.0000000000 - 1603 86 HOAC O1 -10.8154079416 -9.1994532724 -0.8966765156 HOAC 11 0.0000000000 - 1604 86 HOAC DO1 -10.8179325401 -9.1683634905 -1.3496165333 HOAC 11 0.0000000000 - 1605 86 HOAC O2 -10.4602346055 -10.3321153449 -1.5933478707 HOAC 11 0.0000000000 - 1606 86 HOAC DO2 -10.4145534563 -10.4978064534 -1.3964704080 HOAC 11 0.0000000000 - 1607 86 HOAC H -10.6555378282 -9.4964516560 -2.0433299262 HOAC 11 0.0000000000 - 1608 86 HOAC HO1 -10.5881339351 -10.0697684273 -0.5363168932 HOAC 11 0.0000000000 - 1609 86 HOAC LPO11 -10.8107676832 -9.4362868127 -0.7125886501 HOAC 11 0.0000000000 - 1610 86 HOAC LPO12 -10.8228625063 -8.9566100921 -1.0726640698 HOAC 11 0.0000000000 - 1611 86 HOAC LPO21 -10.7186133900 -10.5609838697 -1.6513099454 HOAC 11 0.0000000000 - 1612 86 HOAC LPO22 -10.2002635052 -10.2850184176 -1.3637898030 HOAC 11 0.0000000000 - 1613 87 HOAC C1 9.6824732493 4.5800874422 6.0862287069 HOAC 12 0.0000000000 - 1614 87 HOAC DC1 9.7824411678 4.5552767244 6.0622415246 HOAC 12 0.0000000000 - 1615 87 HOAC C2 9.2476472750 4.1252986686 7.4814799119 HOAC 12 0.0000000000 - 1616 87 HOAC DC2 9.2570768163 4.1450131378 7.3557366925 HOAC 12 0.0000000000 - 1617 87 HOAC H1 8.4694409660 4.8708116089 7.7515287937 HOAC 12 0.0000000000 - 1618 87 HOAC H2 10.0797078418 4.1263862519 8.2176830299 HOAC 12 0.0000000000 - 1619 87 HOAC H3 8.7978725378 3.1141928550 7.3830486115 HOAC 12 0.0000000000 - 1620 87 HOAC O1 9.5547892562 4.5740344700 4.8372215291 HOAC 12 0.0000000000 - 1621 87 HOAC DO1 9.5456216990 4.2541828040 5.0581065039 HOAC 12 0.0000000000 - 1622 87 HOAC O2 10.2319402467 4.7028563849 6.0444347996 HOAC 12 0.0000000000 - 1623 87 HOAC DO2 10.2099877481 5.0354426695 5.8826131359 HOAC 12 0.0000000000 - 1624 87 HOAC H 9.6563245997 3.9407958791 5.8804487843 HOAC 12 0.0000000000 - 1625 87 HOAC HO1 10.3522858696 5.1049918459 4.9822884692 HOAC 12 0.0000000000 - 1626 87 HOAC LPO11 9.8454864351 4.6392211888 4.8019250445 HOAC 12 0.0000000000 - 1627 87 HOAC LPO12 9.2630271608 4.5087972678 4.8621009824 HOAC 12 0.0000000000 - 1628 87 HOAC LPO21 10.3064895448 4.8361697404 5.7295221904 HOAC 12 0.0000000000 - 1629 87 HOAC LPO22 10.3983556051 4.6344143210 6.3446374185 HOAC 12 0.0000000000 - 1630 88 HOAC C1 1.1271929463 -8.6191745784 5.8880284825 HOAC 13 0.0000000000 - 1631 88 HOAC DC1 1.1413707032 -8.5291942769 5.8380812020 HOAC 13 0.0000000000 - 1632 88 HOAC C2 -0.3174276880 -9.0959840940 5.9303981945 HOAC 13 0.0000000000 - 1633 88 HOAC DC2 -0.2597436312 -9.0798351569 5.8977181540 HOAC 13 0.0000000000 - 1634 88 HOAC H1 -0.7943010900 -8.9566647054 4.9366664058 HOAC 13 0.0000000000 - 1635 88 HOAC H2 -0.9140774690 -8.5260578345 6.6743834756 HOAC 13 0.0000000000 - 1636 88 HOAC H3 -0.2948727961 -10.1768368892 6.1864636436 HOAC 13 0.0000000000 - 1637 88 HOAC O1 2.4830641231 -8.7389757500 5.8737433275 HOAC 13 0.0000000000 - 1638 88 HOAC DO1 2.1525805299 -8.9993027080 5.8595500237 HOAC 13 0.0000000000 - 1639 88 HOAC O2 1.2566690311 -8.1356564325 5.7949395988 HOAC 13 0.0000000000 - 1640 88 HOAC DO2 1.3465746016 -7.8856584469 5.7624138426 HOAC 13 0.0000000000 - 1641 88 HOAC H 1.3413887675 -9.0990034433 5.8561450171 HOAC 13 0.0000000000 - 1642 88 HOAC HO1 2.2975198670 -7.7934432145 5.7712613591 HOAC 13 0.0000000000 - 1643 88 HOAC LPO11 2.5136536809 -8.4456841673 5.8185679124 HOAC 13 0.0000000000 - 1644 88 HOAC LPO12 2.4629047971 -9.0331889203 5.9288088521 HOAC 13 0.0000000000 - 1645 88 HOAC LPO21 1.1722536457 -8.0445776265 5.4677107892 HOAC 13 0.0000000000 - 1646 88 HOAC LPO22 1.3942536264 -7.9861573312 6.0799317001 HOAC 13 0.0000000000 - 1647 89 HOAC C1 9.5084155203 -9.8293341355 6.9733594823 HOAC 14 0.0000000000 - 1648 89 HOAC DC1 9.4050679346 -9.9406831795 7.0760576733 HOAC 14 0.0000000000 - 1649 89 HOAC C2 9.2750033828 -10.2868727564 5.5572749568 HOAC 14 0.0000000000 - 1650 89 HOAC DC2 9.2414405646 -10.2503776264 5.6445525686 HOAC 14 0.0000000000 - 1651 89 HOAC H1 8.1702087658 -10.4029347357 5.5739924114 HOAC 14 0.0000000000 - 1652 89 HOAC H2 10.0053834740 -11.0383821255 5.1883581741 HOAC 14 0.0000000000 - 1653 89 HOAC H3 9.2668128539 -9.3479886793 4.9633468417 HOAC 14 0.0000000000 - 1654 89 HOAC O1 9.6748681280 -9.1260064323 8.0950100222 HOAC 14 0.0000000000 - 1655 89 HOAC DO1 9.4678910553 -9.0964791688 7.5514157159 HOAC 14 0.0000000000 - 1656 89 HOAC O2 9.1996026356 -10.0537095848 7.2778157859 HOAC 14 0.0000000000 - 1657 89 HOAC DO2 9.5821543932 -10.4548240873 7.6898055115 HOAC 14 0.0000000000 - 1658 89 HOAC H 9.3284561506 -9.1415842633 6.9771745218 HOAC 14 0.0000000000 - 1659 89 HOAC HO1 9.6729737990 -10.0350353228 8.4306048507 HOAC 14 0.0000000000 - 1660 89 HOAC LPO11 9.4740151538 -9.2968023942 8.2381422064 HOAC 14 0.0000000000 - 1661 89 HOAC LPO12 9.8770273606 -8.9496910154 7.9606801356 HOAC 14 0.0000000000 - 1662 89 HOAC LPO21 8.9168607993 -10.1686852086 7.1065333876 HOAC 14 0.0000000000 - 1663 89 HOAC LPO22 9.3295313327 -10.0634562719 7.6026596495 HOAC 14 0.0000000000 - 1664 90 HOAC C1 -5.3727413207 3.6553478649 2.7067872030 HOAC 15 0.0000000000 - 1665 90 HOAC DC1 -5.3084061207 3.6774127123 2.6585736315 HOAC 15 0.0000000000 - 1666 90 HOAC C2 -6.7371553467 3.7594691507 2.0120458537 HOAC 15 0.0000000000 - 1667 90 HOAC DC2 -6.6865988510 3.7383471741 2.1010253596 HOAC 15 0.0000000000 - 1668 90 HOAC H1 -6.8241781344 2.9504738447 1.2555574990 HOAC 15 0.0000000000 - 1669 90 HOAC H2 -6.8782334960 4.7604495566 1.5511161591 HOAC 15 0.0000000000 - 1670 90 HOAC H3 -7.4784286535 3.5899482256 2.8220443356 HOAC 15 0.0000000000 - 1671 90 HOAC O1 -4.5025963609 3.3980316529 3.7192663112 HOAC 15 0.0000000000 - 1672 90 HOAC DO1 -4.9273091024 3.3551514007 3.6402856627 HOAC 15 0.0000000000 - 1673 90 HOAC O2 -4.9438217273 3.7476866101 2.4715365667 HOAC 15 0.0000000000 - 1674 90 HOAC DO2 -4.7197372031 3.8415971307 2.3898729092 HOAC 15 0.0000000000 - 1675 90 HOAC H -5.5557804416 3.4432601526 3.1584077804 HOAC 15 0.0000000000 - 1676 90 HOAC HO1 -3.9672082340 3.6991072714 2.9698171629 HOAC 15 0.0000000000 - 1677 90 HOAC LPO11 -4.2692458820 3.4629054516 3.5422382224 HOAC 15 0.0000000000 - 1678 90 HOAC LPO12 -4.7292450462 3.3311760234 3.9040924411 HOAC 15 0.0000000000 - 1679 90 HOAC LPO21 -4.8550653302 3.4801113757 2.2641099631 HOAC 15 0.0000000000 - 1680 90 HOAC LPO22 -4.8231974732 4.0661753939 2.5522501585 HOAC 15 0.0000000000 - 1681 91 HOAC C1 4.5910846599 -4.0846841128 -6.0548485759 HOAC 16 0.0000000000 - 1682 91 HOAC DC1 4.5674165000 -3.9933503899 -6.0393757873 HOAC 16 0.0000000000 - 1683 91 HOAC C2 6.0984964622 -4.3910627761 -6.0304534842 HOAC 16 0.0000000000 - 1684 91 HOAC DC2 5.9963429077 -4.3822147719 -5.9867892993 HOAC 16 0.0000000000 - 1685 91 HOAC H1 6.4884670160 -4.1079185420 -5.0294173657 HOAC 16 0.0000000000 - 1686 91 HOAC H2 6.6307975522 -3.8295497948 -6.8277487377 HOAC 16 0.0000000000 - 1687 91 HOAC H3 6.1887615788 -5.4890508130 -6.1739647426 HOAC 16 0.0000000000 - 1688 91 HOAC O1 3.2694597265 -4.3662045583 -5.9940732508 HOAC 16 0.0000000000 - 1689 91 HOAC DO1 3.6384555774 -4.5703543986 -6.0064919962 HOAC 16 0.0000000000 - 1690 91 HOAC O2 4.4012893739 -3.6114771557 -6.0891210340 HOAC 16 0.0000000000 - 1691 91 HOAC DO2 4.3001721423 -3.3638962629 -6.0315535667 HOAC 16 0.0000000000 - 1692 91 HOAC H 4.4434933381 -4.5776614508 -6.0285592183 HOAC 16 0.0000000000 - 1693 91 HOAC HO1 3.3306031296 -3.4028923903 -6.0792328167 HOAC 16 0.0000000000 - 1694 91 HOAC LPO11 3.2010338486 -4.0749766496 -6.0165277468 HOAC 16 0.0000000000 - 1695 91 HOAC LPO12 3.3276542769 -4.6596118508 -5.9711482641 HOAC 16 0.0000000000 - 1696 91 HOAC LPO21 4.3513172317 -3.4736710345 -5.7712967775 HOAC 16 0.0000000000 - 1697 91 HOAC LPO22 4.3691039763 -3.5137855385 -6.4236661701 HOAC 16 0.0000000000 - 1698 92 HOAC C1 6.8499490832 3.5811639664 -1.2312920282 HOAC 17 0.0000000000 - 1699 92 HOAC DC1 6.9301600122 3.5925479707 -1.2087354287 HOAC 17 0.0000000000 - 1700 92 HOAC C2 6.2025281045 4.8602958976 -1.7571788879 HOAC 17 0.0000000000 - 1701 92 HOAC DC2 6.2224956045 4.8014887192 -1.7023563948 HOAC 17 0.0000000000 - 1702 92 HOAC H1 6.4993423096 4.9982162040 -2.8188757931 HOAC 17 0.0000000000 - 1703 92 HOAC H2 6.5200579614 5.7375680783 -1.1539465024 HOAC 17 0.0000000000 - 1704 92 HOAC H3 5.1035948069 4.7189641556 -1.6753745587 HOAC 17 0.0000000000 - 1705 92 HOAC O1 6.9060740672 2.3350268917 -0.8504410469 HOAC 17 0.0000000000 - 1706 92 HOAC DO1 6.5939485594 2.6056938340 -0.9545179080 HOAC 17 0.0000000000 - 1707 92 HOAC O2 7.3276743566 3.5412685696 -1.1363255007 HOAC 17 0.0000000000 - 1708 92 HOAC DO2 7.5693014753 3.5149274047 -1.0754891050 HOAC 17 0.0000000000 - 1709 92 HOAC H 6.3851336467 3.3330789468 -1.2213848404 HOAC 17 0.0000000000 - 1710 92 HOAC HO1 7.8249657789 2.6268862533 -0.7533991171 HOAC 17 0.0000000000 - 1711 92 HOAC LPO11 7.2018898536 2.3566282248 -0.8054254611 HOAC 17 0.0000000000 - 1712 92 HOAC LPO12 6.6107088938 2.3034206483 -0.8923988794 HOAC 17 0.0000000000 - 1713 92 HOAC LPO21 7.5019246856 3.4279988242 -1.4179401091 HOAC 17 0.0000000000 - 1714 92 HOAC LPO22 7.3991329803 3.6448790332 -0.8097393146 HOAC 17 0.0000000000 - 1715 93 HOAC C1 -0.2959336551 -1.0621978912 9.9121039199 HOAC 18 0.0000000000 - 1716 93 HOAC DC1 -0.3865829678 -0.9961191380 9.9182164327 HOAC 18 0.0000000000 - 1717 93 HOAC C2 0.8076157267 -0.0633246933 9.6630416021 HOAC 18 0.0000000000 - 1718 93 HOAC DC2 0.7557510573 -0.0645021257 9.7469577613 HOAC 18 0.0000000000 - 1719 93 HOAC H1 0.3947186346 0.9076785013 10.0108774671 HOAC 18 0.0000000000 - 1720 93 HOAC H2 0.8911144997 0.2426063761 8.5982622181 HOAC 18 0.0000000000 - 1721 93 HOAC H3 1.7515720819 -0.5060946928 10.0467369590 HOAC 18 0.0000000000 - 1722 93 HOAC O1 -0.8671601567 -2.1606564067 10.4143332066 HOAC 18 0.0000000000 - 1723 93 HOAC DO1 -0.5287208812 -1.9591462890 10.4354168335 HOAC 18 0.0000000000 - 1724 93 HOAC O2 -0.7753460695 -0.9667969441 9.7820603420 HOAC 18 0.0000000000 - 1725 93 HOAC DO2 -1.0108643775 -0.9530523091 9.7055174818 HOAC 18 0.0000000000 - 1726 93 HOAC H -0.0226619042 -1.3299937259 10.2724842864 HOAC 18 0.0000000000 - 1727 93 HOAC HO1 -1.5850952575 -1.6736235710 9.9826745351 HOAC 18 0.0000000000 - 1728 93 HOAC LPO11 -1.1371831961 -2.0693968680 10.3207423160 HOAC 18 0.0000000000 - 1729 93 HOAC LPO12 -0.6016140252 -2.2605249605 10.5118602490 HOAC 18 0.0000000000 - 1730 93 HOAC LPO21 -0.8927164048 -0.6779155346 9.9410312062 HOAC 18 0.0000000000 - 1731 93 HOAC LPO22 -0.8910185476 -1.2021065699 9.5502214803 HOAC 18 0.0000000000 - 1732 94 HOAC C1 -8.4579949098 -8.0022584824 -7.1502011628 HOAC 19 0.0000000000 - 1733 94 HOAC DC1 -8.5060158931 -8.0589787556 -7.1425239418 HOAC 19 0.0000000000 - 1734 94 HOAC C2 -6.9930123935 -7.9580959015 -6.7231511694 HOAC 19 0.0000000000 - 1735 94 HOAC DC2 -7.0869079638 -7.9706280302 -6.7657905089 HOAC 19 0.0000000000 - 1736 94 HOAC H1 -6.4350355828 -8.4351177809 -7.5570774285 HOAC 19 0.0000000000 - 1737 94 HOAC H2 -6.8391728561 -8.3883013947 -5.7104431009 HOAC 19 0.0000000000 - 1738 94 HOAC H3 -6.6432735253 -6.9036174304 -6.7320326408 HOAC 19 0.0000000000 - 1739 94 HOAC O1 -9.5756169040 -7.4917340174 -7.6594922667 HOAC 19 0.0000000000 - 1740 94 HOAC DO1 -9.2323800839 -7.3339948131 -7.5727676360 HOAC 19 0.0000000000 - 1741 94 HOAC O2 -8.7597859868 -8.3889605233 -7.1099302670 HOAC 19 0.0000000000 - 1742 94 HOAC DO2 -8.9129382913 -8.5531461435 -7.1226752336 HOAC 19 0.0000000000 - 1743 94 HOAC H -8.4396681163 -7.4906706746 -7.2818630942 HOAC 19 0.0000000000 - 1744 94 HOAC HO1 -9.8137089755 -8.3993629061 -7.4176597497 HOAC 19 0.0000000000 - 1745 94 HOAC LPO11 -9.7203385988 -7.7507652053 -7.6152376093 HOAC 19 0.0000000000 - 1746 94 HOAC LPO12 -9.4396940679 -7.2286835521 -7.7077564914 HOAC 19 0.0000000000 - 1747 94 HOAC LPO21 -8.7681955192 -8.5723442964 -7.4079230044 HOAC 19 0.0000000000 - 1748 94 HOAC LPO22 -8.8957604291 -8.4082312835 -6.7879992358 HOAC 19 0.0000000000 - 1749 95 HOAC C1 -9.9666692219 4.1530060743 10.2092955535 HOAC 20 0.0000000000 - 1750 95 HOAC DC1 -9.9395065843 4.1105031368 10.2718547715 HOAC 20 0.0000000000 - 1751 95 HOAC C2 -8.8539926508 5.1247723481 9.8380461996 HOAC 20 0.0000000000 - 1752 95 HOAC DC2 -8.9171702504 5.0967271434 9.8336980610 HOAC 20 0.0000000000 - 1753 95 HOAC H1 -8.9225507794 4.9787797165 8.7388160433 HOAC 20 0.0000000000 - 1754 95 HOAC H2 -7.8695407553 4.7945741431 10.2331975782 HOAC 20 0.0000000000 - 1755 95 HOAC H3 -9.0374526114 6.1924543230 10.0844577343 HOAC 20 0.0000000000 - 1756 95 HOAC O1 -11.0271203297 3.7133662359 10.3249219324 HOAC 20 0.0000000000 - 1757 95 HOAC DO1 -10.8169066250 4.3442712035 10.6335134777 HOAC 20 0.0000000000 - 1758 95 HOAC O2 -9.8481377466 3.8307236134 10.5957389310 HOAC 20 0.0000000000 - 1759 95 HOAC DO2 -10.0672838311 3.4756614982 10.4179800536 HOAC 20 0.0000000000 - 1760 95 HOAC H -10.4099743389 4.5982881237 10.7805235814 HOAC 20 0.0000000000 - 1761 95 HOAC HO1 -10.7155738783 3.0591485081 10.9682717397 HOAC 20 0.0000000000 - 1762 95 HOAC LPO11 -10.9346091480 3.5350884855 10.5477643093 HOAC 20 0.0000000000 - 1763 95 HOAC LPO12 -11.1292559203 3.8876539169 10.1031289537 HOAC 20 0.0000000000 - 1764 95 HOAC LPO21 -10.0821172776 3.5714056012 10.6182721882 HOAC 20 0.0000000000 - 1765 95 HOAC LPO22 -9.5507876036 3.9279706191 10.7526653861 HOAC 20 0.0000000000 - 1766 96 HOAC C1 -2.9993021173 9.4886768877 9.2160204789 HOAC 21 0.0000000000 - 1767 96 HOAC DC1 -2.9598334341 9.5434010678 9.1542901990 HOAC 21 0.0000000000 - 1768 96 HOAC C2 -4.4158055276 9.9533155996 9.5377196567 HOAC 21 0.0000000000 - 1769 96 HOAC DC2 -4.3518204794 9.9129927030 9.5240598727 HOAC 21 0.0000000000 - 1770 96 HOAC H1 -5.0841958522 9.6954261459 8.6885621888 HOAC 21 0.0000000000 - 1771 96 HOAC H2 -4.4326942090 11.0395493020 9.7703827572 HOAC 21 0.0000000000 - 1772 96 HOAC H3 -4.7557633036 9.3564527551 10.4109346678 HOAC 21 0.0000000000 - 1773 96 HOAC O1 -1.9426658601 8.6841613185 9.3233319029 HOAC 21 0.0000000000 - 1774 96 HOAC DO1 -2.3305636815 8.7271447100 9.4740772857 HOAC 21 0.0000000000 - 1775 96 HOAC O2 -2.6996859377 9.7260579100 8.8964149852 HOAC 21 0.0000000000 - 1776 96 HOAC DO2 -2.5343890305 9.8332135387 8.7257919596 HOAC 21 0.0000000000 - 1777 96 HOAC H -3.0488748022 9.0685205576 9.5166349200 HOAC 21 0.0000000000 - 1778 96 HOAC HO1 -1.6953357610 9.3534810484 8.6677406263 HOAC 21 0.0000000000 - 1779 96 HOAC LPO11 -1.7894465721 8.8504244535 9.1261507179 HOAC 21 0.0000000000 - 1780 96 HOAC LPO12 -2.0875808412 8.5115753414 9.5213564689 HOAC 21 0.0000000000 - 1781 96 HOAC LPO21 -2.7656533168 9.6278872136 8.5670051808 HOAC 21 0.0000000000 - 1782 96 HOAC LPO22 -2.4913195636 9.9514911789 9.0645318952 HOAC 21 0.0000000000 - 1783 97 HOAC C1 8.7162541147 -1.5062017984 -7.7676012066 HOAC 22 0.0000000000 - 1784 97 HOAC DC1 8.6310316880 -1.5361797966 -7.7479669950 HOAC 22 0.0000000000 - 1785 97 HOAC C2 9.7209713626 -2.1931757679 -8.6157153901 HOAC 22 0.0000000000 - 1786 97 HOAC DC2 9.7000495645 -2.1840085585 -8.5269300522 HOAC 22 0.0000000000 - 1787 97 HOAC H1 9.6632993572 -1.8748429128 -9.6785696290 HOAC 22 0.0000000000 - 1788 97 HOAC H2 9.6151506249 -3.2968030329 -8.5440925449 HOAC 22 0.0000000000 - 1789 97 HOAC H3 10.6425169518 -1.6824280413 -8.2632788872 HOAC 22 0.0000000000 - 1790 97 HOAC O1 8.2610148041 -0.6625705298 -6.8575330707 HOAC 22 0.0000000000 - 1791 97 HOAC DO1 8.6223868424 -0.7432704803 -6.9905221003 HOAC 22 0.0000000000 - 1792 97 HOAC O2 8.2281730408 -1.6017604184 -7.7842526545 HOAC 22 0.0000000000 - 1793 97 HOAC DO2 7.9825995641 -1.6534198527 -7.7507548013 HOAC 22 0.0000000000 - 1794 97 HOAC H 9.0767199484 -1.2061719752 -7.5343748253 HOAC 22 0.0000000000 - 1795 97 HOAC HO1 7.4576876623 -1.1011337789 -7.1757920537 HOAC 22 0.0000000000 - 1796 97 HOAC LPO11 7.9796541620 -0.7554176523 -6.9046032404 HOAC 22 0.0000000000 - 1797 97 HOAC LPO12 8.5387690169 -0.5630401167 -6.8032532941 HOAC 22 0.0000000000 - 1798 97 HOAC LPO21 8.0704888514 -1.4043614074 -8.0264701743 HOAC 22 0.0000000000 - 1799 97 HOAC LPO22 8.1427628728 -1.8550843606 -7.5583498357 HOAC 22 0.0000000000 - 1800 98 HOAC C1 -1.9209357293 7.6084568056 -9.7784548291 HOAC 23 0.0000000000 - 1801 98 HOAC DC1 -1.8331591691 7.6172387289 -9.8540780619 HOAC 23 0.0000000000 - 1802 98 HOAC C2 -2.9801118970 6.6116972161 -9.9756628648 HOAC 23 0.0000000000 - 1803 98 HOAC DC2 -2.9216278758 6.6775377136 -9.9548091038 HOAC 23 0.0000000000 - 1804 98 HOAC H1 -2.5874857634 5.5913980707 -9.7777856935 HOAC 23 0.0000000000 - 1805 98 HOAC H2 -3.3512077592 6.9282688382 -10.9738568696 HOAC 23 0.0000000000 - 1806 98 HOAC H3 -3.8130274880 6.7870256884 -9.2616372732 HOAC 23 0.0000000000 - 1807 98 HOAC O1 -1.2519402044 8.6175943428 -9.1501027478 HOAC 23 0.0000000000 - 1808 98 HOAC DO1 -1.5973644857 8.3807416517 -9.0987081298 HOAC 23 0.0000000000 - 1809 98 HOAC O2 -1.5145100731 7.6691111588 -10.1027767614 HOAC 23 0.0000000000 - 1810 98 HOAC DO2 -1.2784389487 7.7112254510 -10.2725440394 HOAC 23 0.0000000000 - 1811 98 HOAC H -2.0938939588 7.7876979405 -9.3351749843 HOAC 23 0.0000000000 - 1812 98 HOAC HO1 -0.7323545474 8.4128126121 -9.9419715426 HOAC 23 0.0000000000 - 1813 98 HOAC LPO11 -1.0396693000 8.6159453771 -9.3620894078 HOAC 23 0.0000000000 - 1814 98 HOAC LPO12 -1.4590755590 8.6269899614 -8.9332925376 HOAC 23 0.0000000000 - 1815 98 HOAC LPO21 -1.2581590151 7.4437970303 -10.0252030636 HOAC 23 0.0000000000 - 1816 98 HOAC LPO22 -1.5814490082 7.9155679941 -10.3421054210 HOAC 23 0.0000000000 - 1817 99 HOAC C1 -9.5700587287 3.0143825260 -2.9626685168 HOAC 24 0.0000000000 - 1818 99 HOAC DC1 -9.5786966590 2.9563670417 -2.9534687476 HOAC 24 0.0000000000 - 1819 99 HOAC C2 -8.5733793230 3.9756818053 -3.6224497068 HOAC 24 0.0000000000 - 1820 99 HOAC DC2 -8.6849659193 3.9663649283 -3.6011651687 HOAC 24 0.0000000000 - 1821 99 HOAC H1 -8.3763535167 3.6268184252 -4.6586910759 HOAC 24 0.0000000000 - 1822 99 HOAC H2 -7.6358677031 4.0299705271 -3.0287783355 HOAC 24 0.0000000000 - 1823 99 HOAC H3 -9.0685036166 4.9696111457 -3.6581904519 HOAC 24 0.0000000000 - 1824 99 HOAC O1 -10.8022821394 2.6290172434 -2.4883319647 HOAC 24 0.0000000000 - 1825 99 HOAC DO1 -10.6591208307 2.9940015333 -2.6708031006 HOAC 24 0.0000000000 - 1826 99 HOAC O2 -9.4721056037 2.5585711208 -2.8219291125 HOAC 24 0.0000000000 - 1827 99 HOAC DO2 -9.4621148346 2.3266325824 -2.7595851665 HOAC 24 0.0000000000 - 1828 99 HOAC H -9.9958631821 3.3544384931 -2.9986609011 HOAC 24 0.0000000000 - 1829 99 HOAC HO1 -10.2016525756 1.8788056439 -2.3642848629 HOAC 24 0.0000000000 - 1830 99 HOAC LPO11 -10.6959662438 2.3575803106 -2.4174876151 HOAC 24 0.0000000000 - 1831 99 HOAC LPO12 -10.9179790468 2.8975203606 -2.5555651535 HOAC 24 0.0000000000 - 1832 99 HOAC LPO21 -9.5008475232 2.3360514269 -3.0905531768 HOAC 24 0.0000000000 - 1833 99 HOAC LPO22 -9.3821504926 2.5488967521 -2.4838248615 HOAC 24 0.0000000000 - 1834 100 HOAC C1 4.1600936611 -4.3586621888 10.2012901689 HOAC 25 0.0000000000 - 1835 100 HOAC DC1 4.2965753056 -4.3160710940 10.2215436971 HOAC 25 0.0000000000 - 1836 100 HOAC C2 5.8363667970 -4.0005281690 10.1955772424 HOAC 25 0.0000000000 - 1837 100 HOAC DC2 5.7362366475 -4.1029946532 10.1576401392 HOAC 25 0.0000000000 - 1838 100 HOAC H1 6.0572365871 -3.9854482985 9.1068577491 HOAC 25 0.0000000000 - 1839 100 HOAC H2 6.4244417586 -4.8168189796 10.6669138040 HOAC 25 0.0000000000 - 1840 100 HOAC H3 6.0473509179 -3.0188386427 10.6710689623 HOAC 25 0.0000000000 - 1841 100 HOAC O1 2.4023069199 -4.2206729539 10.4846346534 HOAC 25 0.0000000000 - 1842 100 HOAC DO1 2.9609984330 -2.2064034817 11.7654742080 HOAC 25 0.0000000000 - 1843 100 HOAC O2 4.4134581913 -5.0912398752 10.0642133929 HOAC 25 0.0000000000 - 1844 100 HOAC DO2 4.0300012311 -5.0739044875 10.1640241305 HOAC 25 0.0000000000 - 1845 100 HOAC H 5.0611632390 -4.8982584293 9.3698090920 HOAC 25 0.0000000000 - 1846 100 HOAC HO1 2.5860764377 -5.1507284355 10.2841687800 HOAC 25 0.0000000000 - 1847 100 HOAC LPO11 2.3681371972 -4.5166791568 10.4498099797 HOAC 25 0.0000000000 - 1848 100 HOAC LPO12 2.4261695541 -3.9238576271 10.5211207669 HOAC 25 0.0000000000 - 1849 100 HOAC LPO21 4.6822283373 -5.1716112605 10.2735051726 HOAC 25 0.0000000000 - 1850 100 HOAC LPO22 4.2179159112 -5.2472258917 9.8194041215 HOAC 25 0.0000000000 - 1851 101 HOAC C1 4.8671585506 10.5615337325 9.5144473902 HOAC 26 0.0000000000 - 1852 101 HOAC DC1 5.1073415631 10.3865812997 9.3647066285 HOAC 26 0.0000000000 - 1853 101 HOAC C2 3.8596095720 10.4444934075 8.5826882285 HOAC 26 0.0000000000 - 1854 101 HOAC DC2 3.7959765914 10.3996545499 8.5046808754 HOAC 26 0.0000000000 - 1855 101 HOAC H1 3.3574101365 9.4654805462 8.4289008904 HOAC 26 0.0000000000 - 1856 101 HOAC H2 3.8539490052 11.0432618802 7.6468649148 HOAC 26 0.0000000000 - 1857 101 HOAC H3 2.8743739236 10.7405747013 9.0021731326 HOAC 26 0.0000000000 - 1858 101 HOAC O1 5.8431760330 10.5311556290 10.4905755750 HOAC 26 0.0000000000 - 1859 101 HOAC DO1 5.5211118738 10.5873386988 10.4986808871 HOAC 26 0.0000000000 - 1860 101 HOAC O2 5.4034795316 10.2871182029 9.2307021899 HOAC 26 0.0000000000 - 1861 101 HOAC DO2 5.6728387151 10.2108317516 9.1294638519 HOAC 26 0.0000000000 - 1862 101 HOAC H 4.7738121301 10.6224278579 9.8864821837 HOAC 26 0.0000000000 - 1863 101 HOAC HO1 6.3911566239 10.2199746464 9.7544745846 HOAC 26 0.0000000000 - 1864 101 HOAC LPO11 6.0371415093 10.4042988803 10.3000899869 HOAC 26 0.0000000000 - 1865 101 HOAC LPO12 5.6566127735 10.6577819871 10.6884642195 HOAC 26 0.0000000000 - 1866 101 HOAC LPO21 5.3579846945 9.9432061881 9.1842829496 HOAC 26 0.0000000000 - 1867 101 HOAC LPO22 5.6455551391 10.5299295748 9.1604025600 HOAC 26 0.0000000000 - 1868 102 HOAC C1 -10.4873915706 -1.4064411391 4.9807923447 HOAC 27 0.0000000000 - 1869 102 HOAC DC1 -10.4422414419 -1.5221406964 5.0361326713 HOAC 27 0.0000000000 - 1870 102 HOAC C2 -9.8402667797 -1.4272672701 3.6413219554 HOAC 27 0.0000000000 - 1871 102 HOAC DC2 -9.9114964928 -1.3549229993 3.7960085704 HOAC 27 0.0000000000 - 1872 102 HOAC H1 -10.5393040574 -1.9871899652 2.9839373953 HOAC 27 0.0000000000 - 1873 102 HOAC H2 -8.7804708096 -1.7592912401 3.6110963546 HOAC 27 0.0000000000 - 1874 102 HOAC H3 -9.8290215220 -0.3419893585 3.4039058659 HOAC 27 0.0000000000 - 1875 102 HOAC O1 -11.0138777736 -1.7997329842 5.4579487462 HOAC 27 0.0000000000 - 1876 102 HOAC DO1 -10.8681974879 -1.2163222834 5.5062546991 HOAC 27 0.0000000000 - 1877 102 HOAC O2 -10.0874580413 -1.4521153457 5.3826958540 HOAC 27 0.0000000000 - 1878 102 HOAC DO2 -10.3591595467 -1.9906439730 5.4011564537 HOAC 27 0.0000000000 - 1879 102 HOAC H -10.2395898786 -0.7499742678 4.7324537365 HOAC 27 0.0000000000 - 1880 102 HOAC HO1 -10.7769050176 -2.0846095378 6.3532979866 HOAC 27 0.0000000000 - 1881 102 HOAC LPO11 -10.8067242762 -1.8266132267 5.6732738054 HOAC 27 0.0000000000 - 1882 102 HOAC LPO12 -11.2278197351 -1.7779238102 5.2487760974 HOAC 27 0.0000000000 - 1883 102 HOAC LPO21 -10.1973448768 -1.3131594259 5.6845503483 HOAC 27 0.0000000000 - 1884 102 HOAC LPO22 -9.8063907311 -1.6211481350 5.2605112262 HOAC 27 0.0000000000 - 1885 103 HOAC C1 3.3887379153 -9.4625087515 -2.6211953187 HOAC 28 0.0000000000 - 1886 103 HOAC DC1 3.4384371568 -9.4198218485 -2.6398982249 HOAC 28 0.0000000000 - 1887 103 HOAC C2 4.1121955674 -9.7964980322 -1.3020035770 HOAC 28 0.0000000000 - 1888 103 HOAC DC2 4.0787761960 -9.8256189173 -1.3397706312 HOAC 28 0.0000000000 - 1889 103 HOAC H1 3.9403572661 -8.9943389836 -0.5527816746 HOAC 28 0.0000000000 - 1890 103 HOAC H2 5.2034346801 -9.9323538085 -1.4603115314 HOAC 28 0.0000000000 - 1891 103 HOAC H3 3.6665927196 -10.7333556272 -0.9044398096 HOAC 28 0.0000000000 - 1892 103 HOAC O1 2.4330485511 -9.5872252281 -3.5794658143 HOAC 28 0.0000000000 - 1893 103 HOAC DO1 2.5388408502 -9.7690628398 -3.1743608377 HOAC 28 0.0000000000 - 1894 103 HOAC O2 3.5588891837 -9.1273967589 -2.9354631820 HOAC 28 0.0000000000 - 1895 103 HOAC DO2 3.6107013508 -8.9131731256 -3.0753608394 HOAC 28 0.0000000000 - 1896 103 HOAC H 2.9980627887 -9.8209496173 -2.5567559238 HOAC 28 0.0000000000 - 1897 103 HOAC HO1 3.0227257902 -8.8661086512 -3.8463602440 HOAC 28 0.0000000000 - 1898 103 HOAC LPO11 2.5656364863 -9.3762873015 -3.7465754506 HOAC 28 0.0000000000 - 1899 103 HOAC LPO12 2.2930973775 -9.7991240498 -3.4197393031 HOAC 28 0.0000000000 - 1900 103 HOAC LPO21 3.4207676310 -8.8126828434 -2.8692998383 HOAC 28 0.0000000000 - 1901 103 HOAC LPO22 3.7922538592 -9.2688691491 -3.1546126540 HOAC 28 0.0000000000 - 1902 104 HOAC C1 -3.2576086756 5.8320276366 5.5379951780 HOAC 29 0.0000000000 - 1903 104 HOAC DC1 -3.3009191264 5.8468394078 5.5991606270 HOAC 29 0.0000000000 - 1904 104 HOAC C2 -2.7642706054 6.9171623559 4.5861325109 HOAC 29 0.0000000000 - 1905 104 HOAC DC2 -2.8122929211 6.8461674909 4.6124290251 HOAC 29 0.0000000000 - 1906 104 HOAC H1 -1.8652179117 7.4045543458 5.0202687837 HOAC 29 0.0000000000 - 1907 104 HOAC H2 -3.5654243097 7.6632268033 4.3967609628 HOAC 29 0.0000000000 - 1908 104 HOAC H3 -2.4850368775 6.4066749100 3.6396907036 HOAC 29 0.0000000000 - 1909 104 HOAC O1 -3.5085853445 4.5770470283 5.9432596944 HOAC 29 0.0000000000 - 1910 104 HOAC DO1 -3.2967778472 4.7400439139 5.6141535998 HOAC 29 0.0000000000 - 1911 104 HOAC O2 -3.4597479106 5.9190615327 5.9779159030 HOAC 29 0.0000000000 - 1912 104 HOAC DO2 -3.6078238544 5.9392196142 6.1711993419 HOAC 29 0.0000000000 - 1913 104 HOAC H -3.0646798300 5.4340919383 5.2378573213 HOAC 29 0.0000000000 - 1914 104 HOAC HO1 -3.8358698308 5.1412288286 6.6598800692 HOAC 29 0.0000000000 - 1915 104 HOAC LPO11 -3.6245615077 4.6778449981 6.2009209038 HOAC 29 0.0000000000 - 1916 104 HOAC LPO12 -3.3945668438 4.4664599871 5.6887596201 HOAC 29 0.0000000000 - 1917 104 HOAC LPO21 -3.2140974777 5.9950232973 6.2153725835 HOAC 29 0.0000000000 - 1918 104 HOAC LPO22 -3.8087395517 5.8983886229 5.9612586139 HOAC 29 0.0000000000 - 1919 105 HOAC C1 10.4759564006 9.2351524400 8.3800846683 HOAC 30 0.0000000000 - 1920 105 HOAC DC1 10.4042010195 9.0490515275 8.5952462774 HOAC 30 0.0000000000 - 1921 105 HOAC C2 9.8852942551 10.6450713195 8.8083330765 HOAC 30 0.0000000000 - 1922 105 HOAC DC2 10.1511885303 10.2390145780 8.9547863021 HOAC 30 0.0000000000 - 1923 105 HOAC H1 10.7112961595 11.0767837339 9.4130365133 HOAC 30 0.0000000000 - 1924 105 HOAC H2 8.9288244359 10.4028490623 9.3190334421 HOAC 30 0.0000000000 - 1925 105 HOAC H3 10.0682002283 10.5186223457 7.7198124913 HOAC 30 0.0000000000 - 1926 105 HOAC O1 10.2606784772 8.0057530531 8.2072413549 HOAC 30 0.0000000000 - 1927 105 HOAC DO1 10.7356916006 7.8859806802 6.7785058775 HOAC 30 0.0000000000 - 1928 105 HOAC O2 10.6455238207 9.1354941630 9.2885643267 HOAC 30 0.0000000000 - 1929 105 HOAC DO2 10.5264758771 8.6225781581 9.0033985455 HOAC 30 0.0000000000 - 1930 105 HOAC H 10.8388925625 9.6606547834 8.4975043712 HOAC 30 0.0000000000 - 1931 105 HOAC HO1 10.9522687038 7.6264147604 8.7700614142 HOAC 30 0.0000000000 - 1932 105 HOAC LPO11 10.3114906474 7.9506494945 8.4977266750 HOAC 30 0.0000000000 - 1933 105 HOAC LPO12 10.2080772270 8.0506396153 7.9153196103 HOAC 30 0.0000000000 - 1934 105 HOAC LPO21 10.4125318400 9.3138443165 9.4793677850 HOAC 30 0.0000000000 - 1935 105 HOAC LPO22 10.9171168116 8.9213257654 9.3421287250 HOAC 30 0.0000000000 - 1936 106 HOAC C1 3.8759111276 -10.0775071344 -9.1506398785 HOAC 31 0.0000000000 - 1937 106 HOAC DC1 3.8570734290 -9.9872334706 -9.2878736777 HOAC 31 0.0000000000 - 1938 106 HOAC C2 2.8753640989 -9.5639079488 -8.1598227713 HOAC 31 0.0000000000 - 1939 106 HOAC DC2 2.9068043594 -9.5841156803 -8.2503316443 HOAC 31 0.0000000000 - 1940 106 HOAC H1 2.9141870910 -8.4633728342 -8.0127301553 HOAC 31 0.0000000000 - 1941 106 HOAC H2 3.2128604144 -10.1031049921 -7.2489529752 HOAC 31 0.0000000000 - 1942 106 HOAC H3 1.8467078952 -9.8746058832 -8.4420535468 HOAC 31 0.0000000000 - 1943 106 HOAC O1 4.2440274424 -10.7900936115 -9.9567922132 HOAC 31 0.0000000000 - 1944 106 HOAC DO1 3.5966974934 -10.2122737244 -10.2129765394 HOAC 31 0.0000000000 - 1945 106 HOAC O2 4.0703444969 -9.6197800993 -9.4729407136 HOAC 31 0.0000000000 - 1946 106 HOAC DO2 4.4996219905 -9.9208341072 -9.3994330057 HOAC 31 0.0000000000 - 1947 106 HOAC H 3.3910180759 -9.9550523930 -10.0771501997 HOAC 31 0.0000000000 - 1948 106 HOAC HO1 4.9786671368 -10.1833774746 -10.1333171370 HOAC 31 0.0000000000 - 1949 106 HOAC LPO11 4.3433847089 -10.5602303815 -10.1219921802 HOAC 31 0.0000000000 - 1950 106 HOAC LPO12 4.1480598949 -11.0265185392 -9.7990155248 HOAC 31 0.0000000000 - 1951 106 HOAC LPO21 3.8933038320 -9.3280784671 -9.3950513002 HOAC 31 0.0000000000 - 1952 106 HOAC LPO22 4.3368186081 -9.7160179395 -9.6784396825 HOAC 31 0.0000000000 - 1953 107 HOAC C1 3.0824636695 -9.8882898143 10.6163639598 HOAC 32 0.0000000000 - 1954 107 HOAC DC1 3.1122435427 -9.9972020961 10.2607039651 HOAC 32 0.0000000000 - 1955 107 HOAC C2 1.6356678232 -10.3223308414 10.0681673976 HOAC 32 0.0000000000 - 1956 107 HOAC DC2 1.6865474727 -10.3544537425 10.0842996784 HOAC 32 0.0000000000 - 1957 107 HOAC H1 1.4784189383 -10.7804239814 11.0680396210 HOAC 32 0.0000000000 - 1958 107 HOAC H2 1.4895784704 -10.7310217027 9.0454500940 HOAC 32 0.0000000000 - 1959 107 HOAC H3 1.0519466259 -9.3959966090 9.8797650236 HOAC 32 0.0000000000 - 1960 107 HOAC O1 4.0429150500 -9.0289279577 10.4499405981 HOAC 32 0.0000000000 - 1961 107 HOAC DO1 3.6092458980 -9.0671988500 10.5008232162 HOAC 32 0.0000000000 - 1962 107 HOAC O2 3.3674778736 -10.1603346499 10.1537421034 HOAC 32 0.0000000000 - 1963 107 HOAC DO2 3.8218002668 -10.5915146970 10.0798286178 HOAC 32 0.0000000000 - 1964 107 HOAC H 2.8975577551 -9.3881427123 10.5028204528 HOAC 32 0.0000000000 - 1965 107 HOAC HO1 4.4182950329 -9.9207635647 10.5017104637 HOAC 32 0.0000000000 - 1966 107 HOAC LPO11 4.1558415112 -9.1909535215 10.2241191397 HOAC 32 0.0000000000 - 1967 107 HOAC LPO12 3.9377280376 -8.8599775384 10.6744209942 HOAC 32 0.0000000000 - 1968 107 HOAC LPO21 3.7108808172 -10.0931836007 10.1618139653 HOAC 32 0.0000000000 - 1969 107 HOAC LPO22 3.1430309182 -10.3484615896 9.9620866346 HOAC 32 0.0000000000 - 1970 108 HOAC C1 -9.4376143374 -7.9485005032 1.8691717592 HOAC 33 0.0000000000 - 1971 108 HOAC DC1 -9.5449320755 -7.9288815075 1.9181309642 HOAC 33 0.0000000000 - 1972 108 HOAC C2 -8.9506407478 -6.7658529821 1.0379206445 HOAC 33 0.0000000000 - 1973 108 HOAC DC2 -8.9781135674 -6.7641842612 1.1320227997 HOAC 33 0.0000000000 - 1974 108 HOAC H1 -9.2263190224 -5.7770650418 1.4629158199 HOAC 33 0.0000000000 - 1975 108 HOAC H2 -9.4564007663 -6.7236673581 0.0496149339 HOAC 33 0.0000000000 - 1976 108 HOAC H3 -7.8462043513 -6.8595100186 0.9619627248 HOAC 33 0.0000000000 - 1977 108 HOAC O1 -9.3410257648 -9.0201575782 2.7025620656 HOAC 33 0.0000000000 - 1978 108 HOAC DO1 -9.0751666108 -8.7406192889 2.5602866456 HOAC 33 0.0000000000 - 1979 108 HOAC O2 -9.9406502674 -8.0149637136 1.9766044616 HOAC 33 0.0000000000 - 1980 108 HOAC DO2 -10.1874184681 -8.1157480303 2.0003432501 HOAC 33 0.0000000000 - 1981 108 HOAC H -8.9770367579 -8.0719668884 2.0612250410 HOAC 33 0.0000000000 - 1982 108 HOAC HO1 -10.2896152090 -8.8696283575 2.5741875335 HOAC 33 0.0000000000 - 1983 108 HOAC LPO11 -9.6387452784 -9.0251977648 2.7391364799 HOAC 33 0.0000000000 - 1984 108 HOAC LPO12 -9.0425631045 -9.0233626576 2.6723997070 HOAC 33 0.0000000000 - 1985 108 HOAC LPO21 -10.0621936414 -7.7519728803 2.1729791795 HOAC 33 0.0000000000 - 1986 108 HOAC LPO22 -10.0640824579 -8.3040161864 1.8226136752 HOAC 33 0.0000000000 - 1987 109 HOAC C1 -4.7439868262 -2.8632831089 -9.9123138685 HOAC 34 0.0000000000 - 1988 109 HOAC DC1 -4.7681148654 -2.8278713831 -9.8298638494 HOAC 34 0.0000000000 - 1989 109 HOAC C2 -3.3140157131 -2.5648680479 -10.1996241544 HOAC 34 0.0000000000 - 1990 109 HOAC DC2 -3.3067376899 -2.5501973199 -10.1706252279 HOAC 34 0.0000000000 - 1991 109 HOAC H1 -2.6755416028 -2.7803018748 -9.3163008395 HOAC 34 0.0000000000 - 1992 109 HOAC H2 -3.2202539834 -1.4995888845 -10.5008052362 HOAC 34 0.0000000000 - 1993 109 HOAC H3 -2.9886204087 -3.2253945128 -11.0315758882 HOAC 34 0.0000000000 - 1994 109 HOAC O1 -5.8335817239 -3.5237519242 -9.9927430292 HOAC 34 0.0000000000 - 1995 109 HOAC DO1 -5.4683292389 -3.5930685996 -10.1241846528 HOAC 34 0.0000000000 - 1996 109 HOAC O2 -5.0085876420 -2.6176759910 -9.5750338275 HOAC 34 0.0000000000 - 1997 109 HOAC DO2 -5.1571688582 -2.5145893682 -9.3985254165 HOAC 34 0.0000000000 - 1998 109 HOAC H -4.6828546676 -3.3119581436 -10.1673439846 HOAC 34 0.0000000000 - 1999 109 HOAC HO1 -6.0650316413 -2.8476575385 -9.3383056234 HOAC 34 0.0000000000 - 2000 109 HOAC LPO11 -5.9600401230 -3.3508245576 -9.7827325553 HOAC 34 0.0000000000 - 2001 109 HOAC LPO12 -5.7160602987 -3.7020965266 -10.2034131918 HOAC 34 0.0000000000 - 2002 109 HOAC LPO21 -4.8711895184 -2.6571988856 -9.2555659943 HOAC 34 0.0000000000 - 2003 109 HOAC LPO22 -5.2731166980 -2.4448309502 -9.7255295763 HOAC 34 0.0000000000 - 2004 110 HOAC C1 8.1750306387 9.0311600657 5.7507381927 HOAC 35 0.0000000000 - 2005 110 HOAC DC1 8.1533081497 9.1217299029 5.8090706053 HOAC 35 0.0000000000 - 2006 110 HOAC C2 8.8366109837 7.8041324546 6.3397375208 HOAC 35 0.0000000000 - 2007 110 HOAC DC2 8.6904604372 7.8920841640 6.3159234782 HOAC 35 0.0000000000 - 2008 110 HOAC H1 8.0968616455 6.9844642668 6.2163034111 HOAC 35 0.0000000000 - 2009 110 HOAC H2 8.6886482227 7.8847878414 7.4378826527 HOAC 35 0.0000000000 - 2010 110 HOAC H3 9.8260650745 7.6148723074 5.8712482471 HOAC 35 0.0000000000 - 2011 110 HOAC O1 7.9662178990 9.8416157903 4.7539541302 HOAC 35 0.0000000000 - 2012 110 HOAC DO1 8.3098040793 9.6734032963 4.8748903727 HOAC 35 0.0000000000 - 2013 110 HOAC O2 7.9858827375 9.4173716559 6.0859482438 HOAC 35 0.0000000000 - 2014 110 HOAC DO2 7.6513906213 9.4894344747 6.0231279720 HOAC 35 0.0000000000 - 2015 110 HOAC H 8.6827895525 9.1583207341 5.4645188338 HOAC 35 0.0000000000 - 2016 110 HOAC HO1 7.4518360927 10.2170908366 5.4842902499 HOAC 35 0.0000000000 - 2017 110 HOAC LPO11 7.8625355115 10.0525724321 4.9403602937 HOAC 35 0.0000000000 - 2018 110 HOAC LPO12 8.0682203057 9.6371795845 4.5595284457 HOAC 35 0.0000000000 - 2019 110 HOAC LPO21 7.7667828988 9.6323264416 5.9177528192 HOAC 35 0.0000000000 - 2020 110 HOAC LPO22 8.1094794450 9.3726347495 6.4103283650 HOAC 35 0.0000000000 - 2021 111 H2OAC C1 10.5045902651 4.2477505552 0.9538645899 H2OAC 1 0.0000000000 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IM1H 15 0.0000000000 + 297 15 IM1H N2 -5.0980620618 -9.9879692806 0.9550594740 IM1H 15 0.0000000000 + 298 15 IM1H DN2 -5.1034211452 -9.9846360510 0.9485468157 IM1H 15 0.0000000000 + 299 15 IM1H H7 -5.8839341308 -10.5946583974 1.0747816802 IM1H 15 0.0000000000 + 300 15 IM1H LPN21 -5.3340954220 -10.1712478722 0.9814642229 IM1H 15 0.0000000000 + 301 16 OAC C1 -1.8590759517 -0.3384553368 -3.9891777761 OAC 1 0.0000000000 + 302 16 OAC DC1 -1.9066665702 -0.3495533011 -3.9970784532 OAC 1 0.0000000000 + 303 16 OAC C2 -0.4557481142 0.1774671036 -3.8275841837 OAC 1 0.0000000000 + 304 16 OAC DC2 -0.4899206333 0.1110276105 -3.8498620567 OAC 1 0.0000000000 + 305 16 OAC H1 -0.0424299862 -0.1566171568 -2.8519424298 OAC 1 0.0000000000 + 306 16 OAC H2 0.1946759869 -0.1985740366 -4.6460354963 OAC 1 0.0000000000 + 307 16 OAC H3 -0.4487293545 1.2884309405 -3.8331600715 OAC 1 0.0000000000 + 308 16 OAC O1 -2.0225071742 -1.5233112643 -3.5339222050 OAC 1 0.0000000000 + 309 16 OAC DO1 -2.0334126373 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1688 91 HOAC O1 1.0723961423 2.7065682601 9.6078365816 HOAC 16 0.0000000000 + 1689 91 HOAC DO1 1.0970739192 2.7226485403 9.5873268223 HOAC 16 0.0000000000 + 1690 91 HOAC O2 -0.9758766675 1.8518306268 9.1638762468 HOAC 16 0.0000000000 + 1691 91 HOAC DO2 -0.9722537135 1.8660235457 9.1522280321 HOAC 16 0.0000000000 + 1692 91 HOAC H -0.5031414445 1.0178386218 9.3050844070 HOAC 16 0.0000000000 + 1693 91 HOAC HO1 1.3992343772 1.8116841248 9.4308615761 HOAC 16 0.0000000000 + 1694 91 HOAC LPO11 1.0511607151 2.4263932841 9.5027126574 HOAC 16 0.0000000000 + 1695 91 HOAC LPO12 1.1040444459 2.9856653781 9.7132082270 HOAC 16 0.0000000000 + 1696 91 HOAC LPO21 -1.1828111081 1.7435379883 9.4245500692 HOAC 16 0.0000000000 + 1697 91 HOAC LPO22 -0.9291007188 1.7855661764 8.8234044664 HOAC 16 0.0000000000 + 1698 92 HOAC C1 -6.6633199010 -1.4394265708 -6.5178857857 HOAC 17 0.0000000000 + 1699 92 HOAC DC1 -6.6778577022 -1.4510135138 -6.5328152099 HOAC 17 0.0000000000 + 1700 92 HOAC C2 -7.5261334148 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4.8706176133 4.8521607027 HOAC 20 0.0000000000 + 1750 95 HOAC DC1 2.3079081180 4.8744224165 4.8726522858 HOAC 20 0.0000000000 + 1751 95 HOAC C2 0.9077029116 4.3315985516 4.9642879612 HOAC 20 0.0000000000 + 1752 95 HOAC DC2 0.9865564189 4.3308148096 5.0112193862 HOAC 20 0.0000000000 + 1753 95 HOAC H1 0.5361786135 4.0433234548 3.9577154765 HOAC 20 0.0000000000 + 1754 95 HOAC H2 0.8142365338 3.4494278598 5.6331376509 HOAC 20 0.0000000000 + 1755 95 HOAC H3 0.1969281096 5.0802749490 5.3749019319 HOAC 20 0.0000000000 + 1756 95 HOAC O1 3.2007256493 4.3840195396 4.1865727527 HOAC 20 0.0000000000 + 1757 95 HOAC DO1 3.2156145492 4.4138273621 4.2117109747 HOAC 20 0.0000000000 + 1758 95 HOAC O2 2.5686994633 5.9377303895 5.6811808037 HOAC 20 0.0000000000 + 1759 95 HOAC DO2 2.5785611394 5.9570348861 5.7239089439 HOAC 20 0.0000000000 + 1760 95 HOAC H 3.4955904925 6.1045752307 5.4531526937 HOAC 20 0.0000000000 + 1761 95 HOAC HO1 4.0565527817 4.8215097019 4.3095494872 HOAC 20 0.0000000000 + 1762 95 HOAC LPO11 3.3953883866 4.5814623368 4.3011273706 HOAC 20 0.0000000000 + 1763 95 HOAC LPO12 3.0138551000 4.1824483092 4.0663711017 HOAC 20 0.0000000000 + 1764 95 HOAC LPO21 2.4943087392 6.2414558501 5.5239648225 HOAC 20 0.0000000000 + 1765 95 HOAC LPO22 2.6842047380 5.8266253068 5.9923305942 HOAC 20 0.0000000000 + 1766 96 HOAC C1 6.5891240658 -6.3017762229 3.6397869763 HOAC 21 0.0000000000 + 1767 96 HOAC DC1 6.5921751167 -6.3183026191 3.6717894145 HOAC 21 0.0000000000 + 1768 96 HOAC C2 6.7074074750 -4.9866302523 4.3125848874 HOAC 21 0.0000000000 + 1769 96 HOAC DC2 6.6754180750 -5.0284880266 4.3422592663 HOAC 21 0.0000000000 + 1770 96 HOAC H1 5.8773920404 -4.8246528286 5.0331115655 HOAC 21 0.0000000000 + 1771 96 HOAC H2 7.6794229691 -4.9486998517 4.8493047067 HOAC 21 0.0000000000 + 1772 96 HOAC H3 6.6254459380 -4.1635199221 3.5709025493 HOAC 21 0.0000000000 + 1773 96 HOAC O1 6.1952432242 -7.3135936833 4.2323606573 HOAC 21 0.0000000000 + 1774 96 HOAC DO1 6.2148650798 -7.3231270807 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1799 97 HOAC LPO22 -10.7783417106 -5.3144304794 -0.0548838097 HOAC 22 0.0000000000 + 1800 98 HOAC C1 6.9479839664 2.9782882780 1.6172095512 HOAC 23 0.0000000000 + 1801 98 HOAC DC1 6.9520576188 2.9882340989 1.6179088090 HOAC 23 0.0000000000 + 1802 98 HOAC C2 7.7593288607 3.1602908608 0.3783148630 HOAC 23 0.0000000000 + 1803 98 HOAC DC2 7.7393469308 3.1515074801 0.3918600395 HOAC 23 0.0000000000 + 1804 98 HOAC H1 8.6693107406 3.7552444568 0.6069722417 HOAC 23 0.0000000000 + 1805 98 HOAC H2 8.0822595946 2.1717436550 -0.0125958232 HOAC 23 0.0000000000 + 1806 98 HOAC H3 7.1724556607 3.6823454432 -0.4074076457 HOAC 23 0.0000000000 + 1807 98 HOAC O1 7.2175371697 3.3571972878 2.7599736348 HOAC 23 0.0000000000 + 1808 98 HOAC DO1 7.2006105710 3.3393641695 2.7599168542 HOAC 23 0.0000000000 + 1809 98 HOAC O2 5.7910801727 2.3710674833 1.3140897234 HOAC 23 0.0000000000 + 1810 98 HOAC DO2 5.7872858994 2.3961784882 1.2879297980 HOAC 23 0.0000000000 + 1811 98 HOAC H 5.5262282341 1.8596376885 2.0933547718 HOAC 23 0.0000000000 + 1812 98 HOAC HO1 6.6370201720 2.9885107747 3.4426384650 HOAC 23 0.0000000000 + 1813 98 HOAC LPO11 6.9537265027 3.2564674819 2.8612526463 HOAC 23 0.0000000000 + 1814 98 HOAC LPO12 7.4836356663 3.4611430793 2.6683938195 HOAC 23 0.0000000000 + 1815 98 HOAC LPO21 5.5182394492 2.5751953618 1.3940256280 HOAC 23 0.0000000000 + 1816 98 HOAC LPO22 5.8487770511 2.0586052746 1.1673299254 HOAC 23 0.0000000000 + 1817 99 HOAC C1 3.6902423677 3.4741462270 -2.0500089197 HOAC 24 0.0000000000 + 1818 99 HOAC DC1 3.7233742406 3.4776444847 -2.0660338079 HOAC 24 0.0000000000 + 1819 99 HOAC C2 4.4251947503 3.3570177325 -0.7884857944 HOAC 24 0.0000000000 + 1820 99 HOAC DC2 4.4160608260 3.3841210791 -0.8084244927 HOAC 24 0.0000000000 + 1821 99 HOAC H1 5.0786617360 2.4620102185 -0.8676277607 HOAC 24 0.0000000000 + 1822 99 HOAC H2 5.0639950558 4.2527228480 -0.6336713368 HOAC 24 0.0000000000 + 1823 99 HOAC H3 3.7319144213 3.2288360137 0.0701484889 HOAC 24 0.0000000000 + 1824 99 HOAC O1 4.1754700247 3.1562230918 -3.1433544475 HOAC 24 0.0000000000 + 1825 99 HOAC DO1 4.1906012216 3.1527564340 -3.1578319672 HOAC 24 0.0000000000 + 1826 99 HOAC O2 2.5031919857 4.1015393342 -1.8446492880 HOAC 24 0.0000000000 + 1827 99 HOAC DO2 2.5441907785 4.1288762382 -1.8266473324 HOAC 24 0.0000000000 + 1828 99 HOAC H 1.8342258173 3.7121413907 -2.4275853969 HOAC 24 0.0000000000 + 1829 99 HOAC HO1 3.5801035441 3.3080557001 -3.8926518603 HOAC 24 0.0000000000 + 1830 99 HOAC LPO11 3.9384291015 3.2702241956 -3.2876297020 HOAC 24 0.0000000000 + 1831 99 HOAC LPO12 4.4166161383 3.0395322505 -3.0083292666 HOAC 24 0.0000000000 + 1832 99 HOAC LPO21 2.3214127089 3.9445807428 -1.5900509866 HOAC 24 0.0000000000 + 1833 99 HOAC LPO22 2.4716205379 4.3805193756 -2.0536310579 HOAC 24 0.0000000000 + 1834 100 HOAC C1 7.5222138238 -2.3836765077 -8.4503800326 HOAC 25 0.0000000000 + 1835 100 HOAC DC1 7.5303695231 -2.3709672395 -8.4228309561 HOAC 25 0.0000000000 + 1836 100 HOAC C2 8.4655267854 -3.5167795609 -8.6122508136 HOAC 25 0.0000000000 + 1837 100 HOAC DC2 8.4669415749 -3.4924132752 -8.5881227567 HOAC 25 0.0000000000 + 1838 100 HOAC H1 8.3500266127 -4.2708132228 -7.8045293599 HOAC 25 0.0000000000 + 1839 100 HOAC H2 8.3121616684 -3.9926606598 -9.6043885671 HOAC 25 0.0000000000 + 1840 100 HOAC H3 9.5014737305 -3.1160620561 -8.5885778581 HOAC 25 0.0000000000 + 1841 100 HOAC O1 6.5351955066 -2.2961597002 -7.7143220090 HOAC 25 0.0000000000 + 1842 100 HOAC DO1 6.5481045413 -2.2626392632 -7.7158651760 HOAC 25 0.0000000000 + 1843 100 HOAC O2 8.0549482864 -1.2790679537 -8.9971470901 HOAC 25 0.0000000000 + 1844 100 HOAC DO2 8.0880860867 -1.2513314072 -8.9645212448 HOAC 25 0.0000000000 + 1845 100 HOAC H 7.4181456296 -0.5801632710 -8.7850725259 HOAC 25 0.0000000000 + 1846 100 HOAC HO1 6.0634466568 -1.4509976866 -7.7603132409 HOAC 25 0.0000000000 + 1847 100 HOAC LPO11 6.5294656672 -1.9981857485 -7.7486541085 HOAC 25 0.0000000000 + 1848 100 HOAC LPO12 6.5325521786 -2.5933912210 -7.6737457123 HOAC 25 0.0000000000 + 1849 100 HOAC LPO21 8.2686066218 -1.1184848236 -8.7711754680 HOAC 25 0.0000000000 + 1850 100 HOAC LPO22 7.9492360944 -1.2403493760 -9.3285468551 HOAC 25 0.0000000000 + 1851 101 HOAC C1 -6.2678795846 -7.6847811059 -8.1323541370 HOAC 26 0.0000000000 + 1852 101 HOAC DC1 -6.2484385061 -7.6841066256 -8.1258324833 HOAC 26 0.0000000000 + 1853 101 HOAC C2 -4.8348765911 -8.1060594275 -8.2038913013 HOAC 26 0.0000000000 + 1854 101 HOAC DC2 -4.8217202891 -8.0974311960 -8.1743372929 HOAC 26 0.0000000000 + 1855 101 HOAC H1 -4.3635016951 -8.1346177671 -7.1982516389 HOAC 26 0.0000000000 + 1856 101 HOAC H2 -4.7860408739 -9.1299962834 -8.6322479151 HOAC 26 0.0000000000 + 1857 101 HOAC H3 -4.2412706075 -7.3960552297 -8.8185838873 HOAC 26 0.0000000000 + 1858 101 HOAC O1 -6.8325594242 -7.3775149908 -7.0877379291 HOAC 26 0.0000000000 + 1859 101 HOAC DO1 -6.8200924801 -7.3793108230 -7.1042137322 HOAC 26 0.0000000000 + 1860 101 HOAC O2 -6.8739622574 -7.6203075202 -9.3389068604 HOAC 26 0.0000000000 + 1861 101 HOAC DO2 -6.8498344904 -7.6052572212 -9.3316730261 HOAC 26 0.0000000000 + 1862 101 HOAC H -7.8215749065 -7.4813203503 -9.1916865022 HOAC 26 0.0000000000 + 1863 101 HOAC HO1 -7.7841178598 -7.2221774421 -7.1845252715 HOAC 26 0.0000000000 + 1864 101 HOAC LPO11 -7.0839936087 -7.3107454891 -7.2371457085 HOAC 26 0.0000000000 + 1865 101 HOAC LPO12 -6.5859459710 -7.4416613293 -6.9294121511 HOAC 26 0.0000000000 + 1866 101 HOAC LPO21 -6.8783985465 -7.2915850368 -9.4589978603 HOAC 26 0.0000000000 + 1867 101 HOAC LPO22 -6.9714187015 -7.9386638717 -9.4468488583 HOAC 26 0.0000000000 + 1868 102 HOAC C1 2.4419112567 0.6111471776 -2.2238102655 HOAC 27 0.0000000000 + 1869 102 HOAC DC1 2.4529035796 0.6164856036 -2.2252549998 HOAC 27 0.0000000000 + 1870 102 HOAC C2 3.1587427350 -0.2926113195 -3.1589390223 HOAC 27 0.0000000000 + 1871 102 HOAC DC2 3.1813185944 -0.2674689841 -3.1298394877 HOAC 27 0.0000000000 + 1872 102 HOAC H1 2.5642440177 -0.4128865662 -4.0897591661 HOAC 27 0.0000000000 + 1873 102 HOAC H2 4.1532045901 0.1311406261 -3.4154559023 HOAC 27 0.0000000000 + 1874 102 HOAC H3 3.2794394173 -1.2925871049 -2.6901088395 HOAC 27 0.0000000000 + 1875 102 HOAC O1 1.7812473787 1.5993848783 -2.5337278767 HOAC 27 0.0000000000 + 1876 102 HOAC DO1 1.8172686565 1.6135189252 -2.5000558297 HOAC 27 0.0000000000 + 1877 102 HOAC O2 2.7770003420 0.3589650808 -0.9327109451 HOAC 27 0.0000000000 + 1878 102 HOAC DO2 2.8150417062 0.3700507489 -0.9364647853 HOAC 27 0.0000000000 + 1879 102 HOAC H 2.1291332933 0.8367785090 -0.3933375910 HOAC 27 0.0000000000 + 1880 102 HOAC HO1 1.4111547073 2.0774846291 -1.7764874639 HOAC 27 0.0000000000 + 1881 102 HOAC LPO11 1.7664892106 1.6859849412 -2.2468783943 HOAC 27 0.0000000000 + 1882 102 HOAC LPO12 1.7903740681 1.5212085233 -2.8232190874 HOAC 27 0.0000000000 + 1883 102 HOAC LPO21 2.6176861388 0.0697768960 -0.8165680227 HOAC 27 0.0000000000 + 1884 102 HOAC LPO22 3.0066851102 0.5953131093 -0.8148783659 HOAC 27 0.0000000000 + 1885 103 HOAC C1 9.1710214650 -1.7635661869 4.4802601431 HOAC 28 0.0000000000 + 1886 103 HOAC DC1 9.1955900064 -1.7410453860 4.4972262690 HOAC 28 0.0000000000 + 1887 103 HOAC C2 9.4193072366 -2.5716463185 5.6428543989 HOAC 28 0.0000000000 + 1888 103 HOAC DC2 9.4371291559 -2.5368128530 5.6361486831 HOAC 28 0.0000000000 + 1889 103 HOAC H1 10.4537216550 -2.9347736420 5.4627256715 HOAC 28 0.0000000000 + 1890 103 HOAC H2 9.3467330355 -1.9689229200 6.5733265856 HOAC 28 0.0000000000 + 1891 103 HOAC H3 8.7475557309 -3.4546728723 5.7006040446 HOAC 28 0.0000000000 + 1892 103 HOAC O1 10.0770429008 -1.3940550461 3.7273837592 HOAC 28 0.0000000000 + 1893 103 HOAC DO1 10.0746911205 -1.3556825484 3.7510494411 HOAC 28 0.0000000000 + 1894 103 HOAC O2 7.8937270266 -1.3267978610 4.4082131977 HOAC 28 0.0000000000 + 1895 103 HOAC DO2 7.8869594431 -1.3059645728 4.4292480222 HOAC 28 0.0000000000 + 1896 103 HOAC H 7.7633395821 -1.3287184414 3.4480275772 HOAC 28 0.0000000000 + 1897 103 HOAC HO1 9.7798214623 -0.8594651422 2.9758293360 HOAC 28 0.0000000000 + 1898 103 HOAC LPO11 9.8880371565 -1.2137610098 3.5798341436 HOAC 28 0.0000000000 + 1899 103 HOAC LPO12 10.2737332035 -1.5712150177 3.8685477395 HOAC 28 0.0000000000 + 1900 103 HOAC LPO21 7.6691253113 -1.5948557912 4.4223204860 HOAC 28 0.0000000000 + 1901 103 HOAC LPO22 7.8819758587 -0.9773627512 4.3921815386 HOAC 28 0.0000000000 + 1902 104 HOAC C1 -9.1489790683 -7.9800998745 6.6820598250 HOAC 29 0.0000000000 + 1903 104 HOAC DC1 -9.1398257600 -7.9896440998 6.6864979588 HOAC 29 0.0000000000 + 1904 104 HOAC C2 -8.3613642489 -6.8049766894 7.1866595269 HOAC 29 0.0000000000 + 1905 104 HOAC DC2 -8.3592239637 -6.8243603264 7.1915064773 HOAC 29 0.0000000000 + 1906 104 HOAC H1 -7.6163399603 -7.0940033353 7.9584907311 HOAC 29 0.0000000000 + 1907 104 HOAC H2 -7.7817480877 -6.3324460109 6.3650264802 HOAC 29 0.0000000000 + 1908 104 HOAC H3 -9.0333291502 -6.0410643980 7.6330026510 HOAC 29 0.0000000000 + 1909 104 HOAC O1 -8.9676013629 -9.1611847938 6.9882795297 HOAC 29 0.0000000000 + 1910 104 HOAC DO1 -8.9907375379 -9.1591973749 6.9593759530 HOAC 29 0.0000000000 + 1911 104 HOAC O2 -10.1031266934 -7.6552212818 5.7694507977 HOAC 29 0.0000000000 + 1912 104 HOAC DO2 -10.1051396458 -7.6578338680 5.7760682269 HOAC 29 0.0000000000 + 1913 104 HOAC H -10.4763667484 -8.4882215322 5.4442378765 HOAC 29 0.0000000000 + 1914 104 HOAC HO1 -9.5877211346 -9.7881327128 6.5865970986 HOAC 29 0.0000000000 + 1915 104 HOAC LPO11 -9.1842833301 -9.2487027546 6.8001584741 HOAC 29 0.0000000000 + 1916 104 HOAC LPO12 -8.7493796962 -9.0836929591 7.1790000576 HOAC 29 0.0000000000 + 1917 104 HOAC LPO21 -10.4141624427 -7.6119873278 5.9240068972 HOAC 29 0.0000000000 + 1918 104 HOAC LPO22 -9.9651594521 -7.6277107647 5.4489695787 HOAC 29 0.0000000000 + 1919 105 HOAC C1 -0.6793288100 -9.8706243772 -3.2042241964 HOAC 30 0.0000000000 + 1920 105 HOAC DC1 -0.6765282803 -9.8614678038 -3.2338845466 HOAC 30 0.0000000000 + 1921 105 HOAC C2 -2.0525651128 -9.4170863739 -3.5802640894 HOAC 30 0.0000000000 + 1922 105 HOAC DC2 -2.0684132545 -9.4231245408 -3.5738455647 HOAC 30 0.0000000000 + 1923 105 HOAC H1 -1.9673184613 -8.5962562520 -4.3241000399 HOAC 30 0.0000000000 + 1924 105 HOAC H2 -2.6028104225 -10.2681125138 -4.0355723464 HOAC 30 0.0000000000 + 1925 105 HOAC H3 -2.5955302139 -9.0499021400 -2.6832213717 HOAC 30 0.0000000000 + 1926 105 HOAC O1 0.2273111960 -10.1362607117 -3.9969205303 HOAC 30 0.0000000000 + 1927 105 HOAC DO1 0.2476705704 -10.1528903540 -3.9838472756 HOAC 30 0.0000000000 + 1928 105 HOAC O2 -0.6552435186 -10.0787774133 -1.8779848576 HOAC 30 0.0000000000 + 1929 105 HOAC DO2 -0.7153711278 -10.1050042397 -1.9249565907 HOAC 30 0.0000000000 + 1930 105 HOAC H 0.2281851133 -10.2255098220 -1.5078707499 HOAC 30 0.0000000000 + 1931 105 HOAC HO1 1.0432066380 -10.4557064029 -3.5831209677 HOAC 30 0.0000000000 + 1932 105 HOAC LPO11 0.3982460703 -10.2418988752 -3.7741609129 HOAC 30 0.0000000000 + 1933 105 HOAC LPO12 0.0640744894 -10.0328780334 -4.2264108339 HOAC 30 0.0000000000 + 1934 105 HOAC LPO21 -0.6261787318 -9.7761311420 -1.7046052952 HOAC 30 0.0000000000 + 1935 105 HOAC LPO22 -0.6911833619 -10.4190469134 -1.8043302924 HOAC 30 0.0000000000 + 1936 106 HOAC C1 -8.9464723631 -2.2272499179 -4.4803017801 HOAC 31 0.0000000000 + 1937 106 HOAC DC1 -8.9671908853 -2.2300335724 -4.5011615352 HOAC 31 0.0000000000 + 1938 106 HOAC C2 -8.8507639087 -3.7058513024 -4.6060255057 HOAC 31 0.0000000000 + 1939 106 HOAC DC2 -8.8608305809 -3.6918696814 -4.6097589052 HOAC 31 0.0000000000 + 1940 106 HOAC H1 -9.8525751021 -4.1850633882 -4.5736046503 HOAC 31 0.0000000000 + 1941 106 HOAC H2 -8.3173209404 -4.0052004186 -5.5334680682 HOAC 31 0.0000000000 + 1942 106 HOAC H3 -8.1997862622 -4.0807363613 -3.7874839390 HOAC 31 0.0000000000 + 1943 106 HOAC O1 -9.8987561816 -1.5072144623 -4.7921269343 HOAC 31 0.0000000000 + 1944 106 HOAC DO1 -9.8844563173 -1.4925159121 -4.8028590263 HOAC 31 0.0000000000 + 1945 106 HOAC O2 -7.7644211027 -1.7569699630 -4.0839385204 HOAC 31 0.0000000000 + 1946 106 HOAC DO2 -7.7787739653 -1.7750017774 -4.1147516056 HOAC 31 0.0000000000 + 1947 106 HOAC H -7.8198106873 -0.8030404630 -3.9229680173 HOAC 31 0.0000000000 + 1948 106 HOAC HO1 -9.7303571918 -0.5546713260 -4.7349924126 HOAC 31 0.0000000000 + 1949 106 HOAC LPO11 -9.7372013905 -1.2605787987 -4.7367112427 HOAC 31 0.0000000000 + 1950 106 HOAC LPO12 -10.0683924356 -1.7477396160 -4.8501888994 HOAC 31 0.0000000000 + 1951 106 HOAC LPO21 -7.7330558595 -1.7754247369 -3.7358356005 HOAC 31 0.0000000000 + 1952 106 HOAC LPO22 -7.5698308955 -1.6608710411 -4.3585284846 HOAC 31 0.0000000000 + 1953 107 HOAC C1 9.8645680078 2.6370122392 9.8205007726 HOAC 32 0.0000000000 + 1954 107 HOAC DC1 9.8719224586 2.6505166656 9.8377010708 HOAC 32 0.0000000000 + 1955 107 HOAC C2 8.8459524423 2.0209759807 8.9995988809 HOAC 32 0.0000000000 + 1956 107 HOAC DC2 8.8828619542 2.0531665017 9.0768288240 HOAC 32 0.0000000000 + 1957 107 HOAC H1 8.1111634627 2.8188954193 8.7593266896 HOAC 32 0.0000000000 + 1958 107 HOAC H2 9.3211757252 1.6215290712 8.0782270786 HOAC 32 0.0000000000 + 1959 107 HOAC H3 8.2507745553 1.2002470498 9.4540087259 HOAC 32 0.0000000000 + 1960 107 HOAC O1 10.3311265543 3.7646927880 9.6587495749 HOAC 32 0.0000000000 + 1961 107 HOAC DO1 10.3746595530 3.7577776706 9.6900112235 HOAC 32 0.0000000000 + 1962 107 HOAC O2 10.2049351468 1.8522292616 10.8730503277 HOAC 32 0.0000000000 + 1963 107 HOAC DO2 10.1438344595 1.8247793236 10.8823173554 HOAC 32 0.0000000000 + 1964 107 HOAC H 10.8588138164 2.3467411336 11.3896369069 HOAC 32 0.0000000000 + 1965 107 HOAC HO1 11.0181826471 4.0127735185 10.2954369994 HOAC 32 0.0000000000 + 1966 107 HOAC LPO11 10.4946764491 3.7386223595 9.9088930631 HOAC 32 0.0000000000 + 1967 107 HOAC LPO12 10.1715452310 3.8003553266 9.4072302226 HOAC 32 0.0000000000 + 1968 107 HOAC LPO21 9.9921879140 1.9090423536 11.1450997488 HOAC 32 0.0000000000 + 1969 107 HOAC LPO22 10.4731677166 1.6428609146 10.7910980015 HOAC 32 0.0000000000 + 1970 108 HOAC C1 1.4571880230 6.3014751494 -7.0468715390 HOAC 33 0.0000000000 + 1971 108 HOAC DC1 1.4937971921 6.3242897983 -7.0817098154 HOAC 33 0.0000000000 + 1972 108 HOAC C2 0.8716977843 7.5472984250 -6.5595691244 HOAC 33 0.0000000000 + 1973 108 HOAC DC2 0.8842882927 7.5557084289 -6.6096272078 HOAC 33 0.0000000000 + 1974 108 HOAC H1 1.6357189811 8.3465070062 -6.4506735003 HOAC 33 0.0000000000 + 1975 108 HOAC H2 0.1068280251 7.8585587949 -7.3028135218 HOAC 33 0.0000000000 + 1976 108 HOAC H3 0.3742756421 7.3620579172 -5.5835680144 HOAC 33 0.0000000000 + 1977 108 HOAC O1 2.5282012771 6.2700435264 -7.6511778909 HOAC 33 0.0000000000 + 1978 108 HOAC DO1 2.5400365203 6.2580906006 -7.6791406711 HOAC 33 0.0000000000 + 1979 108 HOAC O2 0.5934007515 5.2849745588 -6.9732769053 HOAC 33 0.0000000000 + 1980 108 HOAC DO2 0.6162519206 5.3323634654 -7.0034183932 HOAC 33 0.0000000000 + 1981 108 HOAC H 0.9865575584 4.4025088651 -7.0483969735 HOAC 33 0.0000000000 + 1982 108 HOAC HO1 2.7728862649 5.3952428402 -7.9885412205 HOAC 33 0.0000000000 + 1983 108 HOAC LPO11 2.4780403332 5.9866896841 -7.7359981703 HOAC 33 0.0000000000 + 1984 108 HOAC LPO12 2.5874791171 6.5531298100 -7.5715017105 HOAC 33 0.0000000000 + 1985 108 HOAC LPO21 0.5478226867 5.1836349669 -6.6413839601 HOAC 33 0.0000000000 + 1986 108 HOAC LPO22 0.4689248400 5.2037097646 -7.2901393056 HOAC 33 0.0000000000 + 1987 109 HOAC C1 0.1714634868 -7.8127936759 5.6880061490 HOAC 34 0.0000000000 + 1988 109 HOAC DC1 0.1723402666 -7.8022175497 5.7193066399 HOAC 34 0.0000000000 + 1989 109 HOAC C2 0.8539264237 -9.0212632607 6.2730101436 HOAC 34 0.0000000000 + 1990 109 HOAC DC2 0.8620481556 -8.9993036257 6.3172634369 HOAC 34 0.0000000000 + 1991 109 HOAC H1 0.1700678073 -9.8939361970 6.3444268036 HOAC 34 0.0000000000 + 1992 109 HOAC H2 1.6906016408 -9.3154493735 5.6038688191 HOAC 34 0.0000000000 + 1993 109 HOAC H3 1.2558338696 -8.7728159350 7.2785275891 HOAC 34 0.0000000000 + 1994 109 HOAC O1 -1.0309855437 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3.0918939678 10.3830885983 7.7981143554 H2OAC 10 0.0000000000 + 2189 120 H2OAC LPO21 3.5917122126 7.8047807322 7.6224031129 H2OAC 10 0.0000000000 + 2190 120 H2OAC LPO22 3.2385673976 7.9294267157 8.1583727804 H2OAC 10 0.0000000000 diff --git a/protex/forcefield/h2oac/small_box.psf b/protex/forcefield/h2oac/small_box.psf index ee6a34a0..20d2e38f 100644 --- a/protex/forcefield/h2oac/small_box.psf +++ b/protex/forcefield/h2oac/small_box.psf @@ -4,7 +4,7 @@ PSF EXT CMAP CHEQ DRUDE XPLOR *~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ *~ MINIMIZATION OF PACKMOL STRUCTURE *~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -* DATE: 3/ 6/23 14:56:13 CREATED BY USER: flo +* DATE: 3/13/23 11: 5:54 CREATED BY USER: flo 2190 !NATOM 1 IM1H 1 IM1H C1 CD33F 2.48500 11.6110 0 -1.18100 1.10000 diff --git a/protex/forcefield/h2oac/small_box_init.crd b/protex/forcefield/h2oac/small_box_init.crd index a969e549..f83b711e 100644 --- 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0.0000000000 - 232 13 IM1H H2 7.5270000000 -0.7960000000 -2.1060000000 IM1H 13 0.0000000000 - 233 13 IM1H H3 7.6160000000 0.9130000000 -1.4960000000 IM1H 13 0.0000000000 - 234 13 IM1H N1 7.5430000000 0.6930000000 -3.6040000000 IM1H 13 0.0000000000 - 235 13 IM1H DN1 7.5380000000 0.6990000000 -3.6180000000 IM1H 13 0.0000000000 - 236 13 IM1H C2 7.8000000000 0.0770000000 -4.8040000000 IM1H 13 0.0000000000 - 237 13 IM1H DC2 7.7940000000 0.0890000000 -4.7900000000 IM1H 13 0.0000000000 - 238 13 IM1H H4 8.3150000000 -0.7760000000 -4.8320000000 IM1H 13 0.0000000000 - 239 13 IM1H C3 7.2380000000 0.8380000000 -5.8050000000 IM1H 13 0.0000000000 - 240 13 IM1H DC3 7.2380000000 0.8390000000 -5.8010000000 IM1H 13 0.0000000000 - 241 13 IM1H H5 7.2170000000 0.7130000000 -6.7970000000 IM1H 13 0.0000000000 - 242 13 IM1H C4 6.8420000000 1.8030000000 -3.8650000000 IM1H 13 0.0000000000 - 243 13 IM1H DC4 6.8520000000 1.7880000000 -3.8580000000 IM1H 13 0.0000000000 - 244 13 IM1H H6 6.5200000000 2.4450000000 -3.1640000000 IM1H 13 0.0000000000 - 245 13 IM1H N2 6.6420000000 1.9160000000 -5.1960000000 IM1H 13 0.0000000000 - 246 13 IM1H DN2 6.6430000000 1.9150000000 -5.1940000000 IM1H 13 0.0000000000 - 247 13 IM1H H7 6.1370000000 2.6710000000 -5.6650000000 IM1H 13 0.0000000000 - 248 14 IM1H C1 -3.0870000000 2.2750000000 7.5240000000 IM1H 14 0.0000000000 - 249 14 IM1H DC1 -3.0790000000 2.2610000000 7.5150000000 IM1H 14 0.0000000000 - 250 14 IM1H H1 -2.6730000000 2.2730000000 8.5560000000 IM1H 14 0.0000000000 - 251 14 IM1H H2 -4.1910000000 2.1540000000 7.5580000000 IM1H 14 0.0000000000 - 252 14 IM1H H3 -2.8300000000 3.2310000000 7.0190000000 IM1H 14 0.0000000000 - 253 14 IM1H N1 -2.5060000000 1.1480000000 6.7760000000 IM1H 14 0.0000000000 - 254 14 IM1H DN1 -2.4990000000 1.1370000000 6.7670000000 IM1H 14 0.0000000000 - 255 14 IM1H C2 -2.6200000000 -0.1790000000 7.1070000000 IM1H 14 0.0000000000 - 256 14 IM1H DC2 -2.6160000000 -0.1620000000 7.0980000000 IM1H 14 0.0000000000 - 257 14 IM1H H4 -3.1320000000 -0.4540000000 7.9180000000 IM1H 14 0.0000000000 - 258 14 IM1H C3 -1.9410000000 -0.9160000000 6.1620000000 IM1H 14 0.0000000000 - 259 14 IM1H DC3 -1.9420000000 -0.9120000000 6.1620000000 IM1H 14 0.0000000000 - 260 14 IM1H H5 -1.8020000000 -1.9020000000 6.0680000000 IM1H 14 0.0000000000 - 261 14 IM1H C4 -1.7760000000 1.2210000000 5.6560000000 IM1H 14 0.0000000000 - 262 14 IM1H DC4 -1.7870000000 1.2230000000 5.6720000000 IM1H 14 0.0000000000 - 263 14 IM1H H6 -1.5390000000 2.0790000000 5.1920000000 IM1H 14 0.0000000000 - 264 14 IM1H N2 -1.4190000000 -0.0200000000 5.2610000000 IM1H 14 0.0000000000 - 265 14 IM1H DN2 -1.4200000000 -0.0180000000 5.2620000000 IM1H 14 0.0000000000 - 266 14 IM1H H7 -0.8590000000 -0.2490000000 4.4370000000 IM1H 14 0.0000000000 - 267 15 IM1H C1 -5.9650000000 8.0220000000 -2.9520000000 IM1H 15 0.0000000000 - 268 15 IM1H DC1 -5.9840000000 8.0230000000 -2.9490000000 IM1H 15 0.0000000000 - 269 15 IM1H H1 -5.7410000000 7.3160000000 -3.7790000000 IM1H 15 0.0000000000 - 270 15 IM1H H2 -5.4640000000 7.6850000000 -2.0180000000 IM1H 15 0.0000000000 - 271 15 IM1H H3 -5.6090000000 9.0400000000 -3.2200000000 IM1H 15 0.0000000000 - 272 15 IM1H N1 -7.4200000000 8.0500000000 -2.7290000000 IM1H 15 0.0000000000 - 273 15 IM1H DN1 -7.4360000000 8.0520000000 -2.7260000000 IM1H 15 0.0000000000 - 274 15 IM1H C2 -8.1990000000 6.9750000000 -2.3800000000 IM1H 15 0.0000000000 - 275 15 IM1H DC2 -8.1930000000 6.9930000000 -2.3850000000 IM1H 15 0.0000000000 - 276 15 IM1H H4 -7.7880000000 6.0750000000 -2.2560000000 IM1H 15 0.0000000000 - 277 15 IM1H C3 -9.5010000000 7.4090000000 -2.2670000000 IM1H 15 0.0000000000 - 278 15 IM1H DC3 -9.4980000000 7.4110000000 -2.2680000000 IM1H 15 0.0000000000 - 279 15 IM1H H5 -10.3420000000 6.9200000000 -2.0320000000 IM1H 15 0.0000000000 - 280 15 IM1H C4 -8.2250000000 9.1150000000 -2.8250000000 IM1H 15 0.0000000000 - 281 15 IM1H DC4 -8.2120000000 9.1020000000 -2.8250000000 IM1H 15 0.0000000000 - 282 15 IM1H H6 -7.9140000000 10.0380000000 -3.0680000000 IM1H 15 0.0000000000 - 283 15 IM1H N2 -9.4970000000 8.7530000000 -2.5500000000 IM1H 15 0.0000000000 - 284 15 IM1H DN2 -9.4950000000 8.7530000000 -2.5500000000 IM1H 15 0.0000000000 - 285 15 IM1H H7 -10.3110000000 9.3720000000 -2.5520000000 IM1H 15 0.0000000000 - 286 16 OAC C1 6.9330000000 -7.5100000000 -4.5970000000 OAC 1 0.0000000000 - 287 16 OAC C2 6.2740000000 -6.4810000000 -3.7140000000 OAC 1 0.0000000000 - 288 16 OAC H1 5.3820000000 -6.1040000000 -4.2190000000 OAC 1 0.0000000000 - 289 16 OAC H2 6.9650000000 -5.6530000000 -3.5510000000 OAC 1 0.0000000000 - 290 16 OAC H3 5.9890000000 -6.9140000000 -2.7470000000 OAC 1 0.0000000000 - 291 16 OAC O1 6.8580000000 -8.8050000000 -4.2170000000 OAC 1 0.0000000000 - 292 16 OAC O2 7.5260000000 -7.1700000000 -5.6890000000 OAC 1 0.0000000000 - 293 16 OAC H 6.3680000000 -8.9570000000 -3.3720000000 OAC 1 0.0000000000 - 294 16 OAC HO2 7.8830000000 -7.9710000000 -6.1390000000 OAC 1 0.0000000000 - 295 17 OAC C1 -2.5000000000 -6.3920000000 -6.2460000000 OAC 2 0.0000000000 - 296 17 OAC C2 -1.2700000000 -7.1840000000 -5.8830000000 OAC 2 0.0000000000 - 297 17 OAC H1 -1.0840000000 -7.0760000000 -4.8130000000 OAC 2 0.0000000000 - 298 17 OAC H2 -0.4140000000 -6.7900000000 -6.4330000000 OAC 2 0.0000000000 - 299 17 OAC H3 -1.3990000000 -8.2480000000 -6.1240000000 OAC 2 0.0000000000 - 300 17 OAC O1 -3.6230000000 -7.0800000000 -6.5530000000 OAC 2 0.0000000000 - 301 17 OAC O2 -2.4900000000 -5.1040000000 -6.2380000000 OAC 2 0.0000000000 - 302 17 OAC H -3.5260000000 -8.0620000000 -6.5140000000 OAC 2 0.0000000000 - 303 17 OAC HO2 -3.3800000000 -4.7610000000 -6.4860000000 OAC 2 0.0000000000 - 304 18 OAC C1 10.3300000000 3.6240000000 -6.7550000000 OAC 3 0.0000000000 - 305 18 OAC C2 10.3050000000 2.9730000000 -5.3950000000 OAC 3 0.0000000000 - 306 18 OAC H1 9.2970000000 3.0560000000 -4.9840000000 OAC 3 0.0000000000 - 307 18 OAC H2 11.0000000000 3.4940000000 -4.7350000000 OAC 3 0.0000000000 - 308 18 OAC H3 10.5860000000 1.9140000000 -5.4580000000 OAC 3 0.0000000000 - 309 18 OAC O1 10.4300000000 2.8180000000 -7.8350000000 OAC 3 0.0000000000 - 310 18 OAC O2 10.2330000000 4.9020000000 -6.8840000000 OAC 3 0.0000000000 - 311 18 OAC H 10.4830000000 1.8540000000 -7.6240000000 OAC 3 0.0000000000 - 312 18 OAC HO2 10.2540000000 5.1440000000 -7.8390000000 OAC 3 0.0000000000 - 313 19 OAC C1 -0.3530000000 4.1960000000 -8.1440000000 OAC 4 0.0000000000 - 314 19 OAC C2 -0.2340000000 4.3130000000 -9.6420000000 OAC 4 0.0000000000 - 315 19 OAC H1 0.7790000000 4.0300000000 -9.9370000000 OAC 4 0.0000000000 - 316 19 OAC H2 -0.4120000000 5.3490000000 -9.9360000000 OAC 4 0.0000000000 - 317 19 OAC H3 -0.9560000000 3.6610000000 -10.1490000000 OAC 4 0.0000000000 - 318 19 OAC O1 -1.0980000000 3.1820000000 -7.6510000000 OAC 4 0.0000000000 - 319 19 OAC O2 0.2530000000 5.0190000000 -7.3600000000 OAC 4 0.0000000000 - 320 19 OAC H -1.5070000000 2.6010000000 -8.3370000000 OAC 4 0.0000000000 - 321 19 OAC HO2 0.0720000000 4.7820000000 -6.4210000000 OAC 4 0.0000000000 - 322 20 OAC C1 -1.8290000000 -9.9160000000 -7.4900000000 OAC 5 0.0000000000 - 323 20 OAC C2 -0.4200000000 -10.3690000000 -7.2030000000 OAC 5 0.0000000000 - 324 20 OAC H1 0.2060000000 -9.4900000000 -7.0400000000 OAC 5 0.0000000000 - 325 20 OAC H2 -0.0380000000 -10.9210000000 -8.0640000000 OAC 5 0.0000000000 - 326 20 OAC H3 -0.3840000000 -11.0110000000 -6.3130000000 OAC 5 0.0000000000 - 327 20 OAC O1 -2.7620000000 -10.1250000000 -6.5350000000 OAC 5 0.0000000000 - 328 20 OAC O2 -2.1270000000 -9.3280000000 -8.5960000000 OAC 5 0.0000000000 - 329 20 OAC H -2.4240000000 -10.5700000000 -5.7210000000 OAC 5 0.0000000000 - 330 20 OAC HO2 -3.0850000000 -9.0930000000 -8.6020000000 OAC 5 0.0000000000 - 331 21 OAC C1 -8.2460000000 9.5270000000 -5.8100000000 OAC 6 0.0000000000 - 332 21 OAC C2 -8.8890000000 8.1670000000 -5.7130000000 OAC 6 0.0000000000 - 333 21 OAC H1 -9.3500000000 8.0650000000 -4.7290000000 OAC 6 0.0000000000 - 334 21 OAC H2 -8.1220000000 7.3990000000 -5.8260000000 OAC 6 0.0000000000 - 335 21 OAC H3 -9.6540000000 8.0350000000 -6.4890000000 OAC 6 0.0000000000 - 336 21 OAC O1 -8.8330000000 10.4440000000 -6.6120000000 OAC 6 0.0000000000 - 337 21 OAC O2 -7.1900000000 9.8150000000 -5.1320000000 OAC 6 0.0000000000 - 338 21 OAC H -9.6460000000 10.1240000000 -7.0740000000 OAC 6 0.0000000000 - 339 21 OAC HO2 -6.9210000000 10.7470000000 -5.3100000000 OAC 6 0.0000000000 - 340 22 OAC C1 0.6930000000 -7.1500000000 8.9980000000 OAC 7 0.0000000000 - 341 22 OAC C2 0.2670000000 -6.7950000000 10.4000000000 OAC 7 0.0000000000 - 342 22 OAC H1 0.8090000000 -5.9020000000 10.7170000000 OAC 7 0.0000000000 - 343 22 OAC H2 0.5180000000 -7.6190000000 11.0700000000 OAC 7 0.0000000000 - 344 22 OAC H3 -0.8120000000 -6.6010000000 10.4490000000 OAC 7 0.0000000000 - 345 22 OAC O1 -0.1950000000 -6.9410000000 8.0000000000 OAC 7 0.0000000000 - 346 22 OAC O2 1.8710000000 -7.6110000000 8.7560000000 OAC 7 0.0000000000 - 347 22 OAC H -1.0620000000 -6.5710000000 8.2940000000 OAC 7 0.0000000000 - 348 22 OAC HO2 1.9750000000 -7.7710000000 7.7890000000 OAC 7 0.0000000000 - 349 23 OAC C1 -8.5760000000 -2.0710000000 -1.5630000000 OAC 8 0.0000000000 - 350 23 OAC C2 -8.3450000000 -2.3140000000 -3.0330000000 OAC 8 0.0000000000 - 351 23 OAC H1 -8.1050000000 -1.3640000000 -3.5130000000 OAC 8 0.0000000000 - 352 23 OAC H2 -9.2570000000 -2.7150000000 -3.4780000000 OAC 8 0.0000000000 - 353 23 OAC H3 -7.5200000000 -3.0210000000 -3.1920000000 OAC 8 0.0000000000 - 354 23 OAC O1 -7.6380000000 -2.5150000000 -0.6980000000 OAC 8 0.0000000000 - 355 23 OAC O2 -9.6190000000 -1.4400000000 -1.1480000000 OAC 8 0.0000000000 - 356 23 OAC H -6.8720000000 -2.9720000000 -1.1220000000 OAC 8 0.0000000000 - 357 23 OAC HO2 -9.5950000000 -1.3640000000 -0.1650000000 OAC 8 0.0000000000 - 358 24 OAC C1 -8.6280000000 -0.4740000000 9.2350000000 OAC 9 0.0000000000 - 359 24 OAC C2 -10.0230000000 -0.5940000000 8.6770000000 OAC 9 0.0000000000 - 360 24 OAC H1 -10.7240000000 -0.1380000000 9.3800000000 OAC 9 0.0000000000 - 361 24 OAC H2 -10.2740000000 -1.6500000000 8.5620000000 OAC 9 0.0000000000 - 362 24 OAC H3 -10.1050000000 -0.0920000000 7.7040000000 OAC 9 0.0000000000 - 363 24 OAC O1 -7.7860000000 0.3980000000 8.6380000000 OAC 9 0.0000000000 - 364 24 OAC O2 -8.2590000000 -1.1600000000 10.2610000000 OAC 9 0.0000000000 - 365 24 OAC H -8.1740000000 0.8820000000 7.8690000000 OAC 9 0.0000000000 - 366 24 OAC HO2 -7.3250000000 -0.9420000000 10.4900000000 OAC 9 0.0000000000 - 367 25 OAC C1 2.8030000000 2.9630000000 -6.8430000000 OAC 10 0.0000000000 - 368 25 OAC C2 1.9980000000 1.7520000000 -6.4470000000 OAC 10 0.0000000000 - 369 25 OAC H1 0.9460000000 2.0360000000 -6.3760000000 OAC 10 0.0000000000 - 370 25 OAC H2 2.3360000000 1.4000000000 -5.4710000000 OAC 10 0.0000000000 - 371 25 OAC H3 2.1080000000 0.9450000000 -7.1830000000 OAC 10 0.0000000000 - 372 25 OAC O1 3.3100000000 2.9990000000 -8.0950000000 OAC 10 0.0000000000 - 373 25 OAC O2 2.9800000000 3.9420000000 -6.0250000000 OAC 10 0.0000000000 - 374 25 OAC H 3.1020000000 2.2040000000 -8.6440000000 OAC 10 0.0000000000 - 375 25 OAC HO2 3.5150000000 4.6480000000 -6.4580000000 OAC 10 0.0000000000 - 376 26 OAC C1 -7.7650000000 7.5500000000 -0.0320000000 OAC 11 0.0000000000 - 377 26 OAC C2 -7.8910000000 9.0360000000 0.1830000000 OAC 11 0.0000000000 - 378 26 OAC H1 -7.6400000000 9.5490000000 -0.7480000000 OAC 11 0.0000000000 - 379 26 OAC H2 -7.1890000000 9.3480000000 0.9580000000 OAC 11 0.0000000000 - 380 26 OAC H3 -8.9110000000 9.3080000000 0.4840000000 OAC 11 0.0000000000 - 381 26 OAC O1 -8.9040000000 6.8240000000 -0.0820000000 OAC 11 0.0000000000 - 382 26 OAC O2 -6.6140000000 6.9940000000 -0.1900000000 OAC 11 0.0000000000 - 383 26 OAC H -9.7310000000 7.3500000000 0.0360000000 OAC 11 0.0000000000 - 384 26 OAC HO2 -6.7260000000 6.0250000000 -0.3310000000 OAC 11 0.0000000000 - 385 27 OAC C1 -7.5780000000 -9.8790000000 -0.2040000000 OAC 12 0.0000000000 - 386 27 OAC C2 -6.3200000000 -10.3480000000 0.4820000000 OAC 12 0.0000000000 - 387 27 OAC H1 -6.5950000000 -11.0130000000 1.3030000000 OAC 12 0.0000000000 - 388 27 OAC H2 -5.7890000000 -9.4860000000 0.8860000000 OAC 12 0.0000000000 - 389 27 OAC H3 -5.6650000000 -10.8850000000 -0.2170000000 OAC 12 0.0000000000 - 390 27 OAC O1 -7.8430000000 -10.3700000000 -1.4350000000 OAC 12 0.0000000000 - 391 27 OAC O2 -8.3850000000 -9.0580000000 0.3730000000 OAC 12 0.0000000000 - 392 27 OAC H -7.1670000000 -11.0040000000 -1.7780000000 OAC 12 0.0000000000 - 393 27 OAC HO2 -9.1540000000 -8.8750000000 -0.2160000000 OAC 12 0.0000000000 - 394 28 OAC C1 -2.2440000000 5.8720000000 -3.7390000000 OAC 13 0.0000000000 - 395 28 OAC C2 -3.2050000000 5.2920000000 -2.7330000000 OAC 13 0.0000000000 - 396 28 OAC H1 -2.9030000000 5.6110000000 -1.7340000000 OAC 13 0.0000000000 - 397 28 OAC H2 -3.1650000000 4.2030000000 -2.7850000000 OAC 13 0.0000000000 - 398 28 OAC H3 -4.2320000000 5.6290000000 -2.9270000000 OAC 13 0.0000000000 - 399 28 OAC O1 -2.6920000000 6.8700000000 -4.5340000000 OAC 13 0.0000000000 - 400 28 OAC O2 -1.0300000000 5.4500000000 -3.8220000000 OAC 13 0.0000000000 - 401 28 OAC H -3.6330000000 7.1270000000 -4.3780000000 OAC 13 0.0000000000 - 402 28 OAC HO2 -0.5480000000 5.9510000000 -4.5210000000 OAC 13 0.0000000000 - 403 29 OAC C1 -2.3360000000 1.6880000000 -0.7940000000 OAC 14 0.0000000000 - 404 29 OAC C2 -3.0470000000 2.2130000000 0.4270000000 OAC 14 0.0000000000 - 405 29 OAC H1 -3.7920000000 2.9460000000 0.1110000000 OAC 14 0.0000000000 - 406 29 OAC H2 -2.3230000000 2.7030000000 1.0800000000 OAC 14 0.0000000000 - 407 29 OAC H3 -3.5440000000 1.4030000000 0.9750000000 OAC 14 0.0000000000 - 408 29 OAC O1 -2.6000000000 0.4190000000 -1.1780000000 OAC 14 0.0000000000 - 409 29 OAC O2 -1.5240000000 2.4300000000 -1.4640000000 OAC 14 0.0000000000 - 410 29 OAC H -3.2480000000 -0.0570000000 -0.6030000000 OAC 14 0.0000000000 - 411 29 OAC HO2 -1.1660000000 1.9260000000 -2.2320000000 OAC 14 0.0000000000 - 412 30 OAC C1 9.7020000000 -0.6530000000 8.5700000000 OAC 15 0.0000000000 - 413 30 OAC C2 10.3320000000 -1.7930000000 7.8120000000 OAC 15 0.0000000000 - 414 30 OAC H1 10.8890000000 -1.3880000000 6.9650000000 OAC 15 0.0000000000 - 415 30 OAC H2 9.5470000000 -2.4520000000 7.4370000000 OAC 15 0.0000000000 - 416 30 OAC H3 11.0130000000 -2.3670000000 8.4540000000 OAC 15 0.0000000000 - 417 30 OAC O1 10.2170000000 -0.3430000000 9.7810000000 OAC 15 0.0000000000 - 418 30 OAC O2 8.7230000000 0.0190000000 8.0710000000 OAC 15 0.0000000000 - 419 30 OAC H 10.9740000000 -0.9110000000 10.0620000000 OAC 15 0.0000000000 - 420 30 OAC HO2 8.4510000000 0.7300000000 8.6980000000 OAC 15 0.0000000000 - 421 31 OAC C1 4.0340000000 -1.2200000000 -1.7970000000 OAC 16 0.0000000000 - 422 31 OAC C2 2.9230000000 -2.2110000000 -2.0290000000 OAC 16 0.0000000000 - 423 31 OAC H1 3.2220000000 -2.8960000000 -2.8260000000 OAC 16 0.0000000000 - 424 31 OAC H2 2.0240000000 -1.6770000000 -2.3410000000 OAC 16 0.0000000000 - 425 31 OAC H3 2.7080000000 -2.7860000000 -1.1190000000 OAC 16 0.0000000000 - 426 31 OAC O1 4.7530000000 -1.3380000000 -0.6580000000 OAC 16 0.0000000000 - 427 31 OAC O2 4.3070000000 -0.3090000000 -2.6650000000 OAC 16 0.0000000000 - 428 31 OAC H 4.4700000000 -2.0790000000 -0.0690000000 OAC 16 0.0000000000 - 429 31 OAC HO2 5.0670000000 0.2350000000 -2.3520000000 OAC 16 0.0000000000 - 430 32 OAC C1 -0.0730000000 -8.9960000000 2.8500000000 OAC 17 0.0000000000 - 431 32 OAC C2 0.3050000000 -7.5390000000 2.7690000000 OAC 17 0.0000000000 - 432 32 OAC H1 0.7830000000 -7.3520000000 1.8050000000 OAC 17 0.0000000000 - 433 32 OAC H2 1.0140000000 -7.3080000000 3.5660000000 OAC 17 0.0000000000 - 434 32 OAC H3 -0.5770000000 -6.8940000000 2.8690000000 OAC 17 0.0000000000 - 435 32 OAC O1 -1.3860000000 -9.3090000000 2.7740000000 OAC 17 0.0000000000 - 436 32 OAC O2 0.8250000000 -9.9130000000 2.9610000000 OAC 17 0.0000000000 - 437 32 OAC H -1.9880000000 -8.5320000000 2.6750000000 OAC 17 0.0000000000 - 438 32 OAC HO2 0.3960000000 -10.8000000000 2.9850000000 OAC 17 0.0000000000 - 439 33 OAC C1 -3.1770000000 -0.4400000000 3.3720000000 OAC 18 0.0000000000 - 440 33 OAC C2 -3.9980000000 0.6680000000 3.9800000000 OAC 18 0.0000000000 - 441 33 OAC H1 -3.8270000000 0.6830000000 5.0580000000 OAC 18 0.0000000000 - 442 33 OAC H2 -5.0560000000 0.4760000000 3.7920000000 OAC 18 0.0000000000 - 443 33 OAC H3 -3.7250000000 1.6430000000 3.5550000000 OAC 18 0.0000000000 - 444 33 OAC O1 -2.1030000000 -0.0900000000 2.6300000000 OAC 18 0.0000000000 - 445 33 OAC O2 -3.4720000000 -1.6770000000 3.5750000000 OAC 18 0.0000000000 - 446 33 OAC H -1.9580000000 0.8840000000 2.5500000000 OAC 18 0.0000000000 - 447 33 OAC HO2 -2.8210000000 -2.2560000000 3.1140000000 OAC 18 0.0000000000 - 448 34 OAC C1 -4.4780000000 3.4630000000 -9.8300000000 OAC 19 0.0000000000 - 449 34 OAC C2 -5.2790000000 3.7540000000 -8.5870000000 OAC 19 0.0000000000 - 450 34 OAC H1 -4.7630000000 4.5220000000 -8.0070000000 OAC 19 0.0000000000 - 451 34 OAC H2 -5.3530000000 2.8470000000 -7.9860000000 OAC 19 0.0000000000 - 452 34 OAC H3 -6.2880000000 4.1070000000 -8.8400000000 OAC 19 0.0000000000 - 453 34 OAC O1 -4.9730000000 3.8920000000 -11.0120000000 OAC 19 0.0000000000 - 454 34 OAC O2 -3.3470000000 2.8490000000 -9.7650000000 OAC 19 0.0000000000 - 455 34 OAC H -5.8380000000 4.3640000000 -10.9470000000 OAC 19 0.0000000000 - 456 34 OAC HO2 -2.9630000000 2.7600000000 -10.6680000000 OAC 19 0.0000000000 - 457 35 OAC C1 -3.0220000000 10.0090000000 -2.1240000000 OAC 20 0.0000000000 - 458 35 OAC C2 -3.2730000000 10.2320000000 -3.5940000000 OAC 20 0.0000000000 - 459 35 OAC H1 -2.3490000000 10.5820000000 -4.0590000000 OAC 20 0.0000000000 - 460 35 OAC H2 -4.0420000000 10.9970000000 -3.7150000000 OAC 20 0.0000000000 - 461 35 OAC H3 -3.5990000000 9.3060000000 -4.0850000000 OAC 20 0.0000000000 - 462 35 OAC O1 -2.9780000000 8.7330000000 -1.6810000000 OAC 20 0.0000000000 - 463 35 OAC O2 -2.8310000000 11.0000000000 -1.3230000000 OAC 20 0.0000000000 - 464 35 OAC H -3.1230000000 8.0510000000 -2.3810000000 OAC 20 0.0000000000 - 465 35 OAC HO2 -2.6700000000 10.6650000000 -0.4100000000 OAC 20 0.0000000000 - 466 36 OAC C1 1.6920000000 -3.6910000000 7.6900000000 OAC 21 0.0000000000 - 467 36 OAC C2 1.9650000000 -4.4430000000 6.4130000000 OAC 21 0.0000000000 - 468 36 OAC H1 1.1250000000 -5.1120000000 6.2120000000 OAC 21 0.0000000000 - 469 36 OAC H2 2.8710000000 -5.0390000000 6.5340000000 OAC 21 0.0000000000 - 470 36 OAC H3 2.0920000000 -3.7550000000 5.5670000000 OAC 21 0.0000000000 - 471 36 OAC O1 1.3970000000 -2.3750000000 7.5930000000 OAC 21 0.0000000000 - 472 36 OAC O2 1.7140000000 -4.2860000000 8.8320000000 OAC 21 0.0000000000 - 473 36 OAC H 1.3930000000 -2.0230000000 6.6700000000 OAC 21 0.0000000000 - 474 36 OAC HO2 1.5000000000 -3.6440000000 9.5480000000 OAC 21 0.0000000000 - 475 37 OAC C1 1.3830000000 2.6290000000 0.1710000000 OAC 22 0.0000000000 - 476 37 OAC C2 2.3520000000 3.7830000000 0.1480000000 OAC 22 0.0000000000 - 477 37 OAC H1 2.5340000000 4.1110000000 1.1730000000 OAC 22 0.0000000000 - 478 37 OAC H2 1.9130000000 4.6090000000 -0.4150000000 OAC 22 0.0000000000 - 479 37 OAC H3 3.3040000000 3.4920000000 -0.3150000000 OAC 22 0.0000000000 - 480 37 OAC O1 1.8630000000 1.4000000000 -0.1190000000 OAC 22 0.0000000000 - 481 37 OAC O2 0.1450000000 2.8040000000 0.4810000000 OAC 22 0.0000000000 - 482 37 OAC H 2.8280000000 1.3750000000 -0.3280000000 OAC 22 0.0000000000 - 483 37 OAC HO2 -0.3310000000 1.9420000000 0.4570000000 OAC 22 0.0000000000 - 484 38 OAC C1 5.0800000000 6.4730000000 -6.2880000000 OAC 23 0.0000000000 - 485 38 OAC C2 5.7070000000 5.8940000000 -5.0460000000 OAC 23 0.0000000000 - 486 38 OAC H1 5.3050000000 4.8920000000 -4.8830000000 OAC 23 0.0000000000 - 487 38 OAC H2 5.4530000000 6.5210000000 -4.1890000000 OAC 23 0.0000000000 - 488 38 OAC H3 6.7990000000 5.8350000000 -5.1430000000 OAC 23 0.0000000000 - 489 38 OAC O1 5.8580000000 6.5930000000 -7.3870000000 OAC 23 0.0000000000 - 490 38 OAC O2 3.8400000000 6.8180000000 -6.3100000000 OAC 23 0.0000000000 - 491 38 OAC H 6.7890000000 6.2860000000 -7.2650000000 OAC 23 0.0000000000 - 492 38 OAC HO2 3.6030000000 7.1620000000 -7.2030000000 OAC 23 0.0000000000 - 493 39 OAC C1 6.9730000000 -4.0890000000 5.3720000000 OAC 24 0.0000000000 - 494 39 OAC C2 6.4920000000 -5.3080000000 4.6270000000 OAC 24 0.0000000000 - 495 39 OAC H1 7.1610000000 -5.4920000000 3.7830000000 OAC 24 0.0000000000 - 496 39 OAC H2 5.4860000000 -5.1220000000 4.2470000000 OAC 24 0.0000000000 - 497 39 OAC H3 6.4780000000 -6.1910000000 5.2790000000 OAC 24 0.0000000000 - 498 39 OAC O1 7.5370000000 -4.2770000000 6.5860000000 OAC 24 0.0000000000 - 499 39 OAC O2 6.8740000000 -2.9120000000 4.8590000000 OAC 24 0.0000000000 - 500 39 OAC H 7.5770000000 -5.2200000000 6.8780000000 OAC 24 0.0000000000 - 501 39 OAC HO2 7.2510000000 -2.2440000000 5.4790000000 OAC 24 0.0000000000 - 502 40 OAC C1 -3.7750000000 4.6620000000 -6.0400000000 OAC 25 0.0000000000 - 503 40 OAC C2 -2.7860000000 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HOAC H1 -10.7540000000 -5.8650000000 -2.2950000000 HOAC 9 0.0000000000 - 1251 84 HOAC H2 -9.7580000000 -4.8540000000 -3.3640000000 HOAC 9 0.0000000000 - 1252 84 HOAC H3 -11.0120000000 -4.0980000000 -2.3400000000 HOAC 9 0.0000000000 - 1253 84 HOAC O1 -9.5000000000 -3.8850000000 -0.3000000000 HOAC 9 0.0000000000 - 1254 84 HOAC O2 -8.1570000000 -5.4600000000 -1.3010000000 HOAC 9 0.0000000000 - 1255 84 HOAC H -10.3610000000 -3.4080000000 -0.3890000000 HOAC 9 0.0000000000 - 1256 84 HOAC HO2 -7.6170000000 -5.2460000000 -0.5050000000 HOAC 9 0.0000000000 - 1257 85 HOAC C1 3.5720000000 -1.4480000000 -10.0810000000 HOAC 10 0.0000000000 - 1258 85 HOAC C2 2.6220000000 -2.5740000000 -10.3980000000 HOAC 10 0.0000000000 - 1259 85 HOAC H1 3.1610000000 -3.3430000000 -10.9540000000 HOAC 10 0.0000000000 - 1260 85 HOAC H2 1.8090000000 -2.1940000000 -11.0180000000 HOAC 10 0.0000000000 - 1261 85 HOAC H3 2.2070000000 -3.0120000000 -9.4810000000 HOAC 10 0.0000000000 - 1262 85 HOAC O1 3.9680000000 -1.3030000000 -8.7970000000 HOAC 10 0.0000000000 - 1263 85 HOAC O2 4.0120000000 -0.6660000000 -11.0050000000 HOAC 10 0.0000000000 - 1264 85 HOAC H 3.5830000000 -1.9640000000 -8.1720000000 HOAC 10 0.0000000000 - 1265 85 HOAC HO2 4.6280000000 -0.0020000000 -10.6170000000 HOAC 10 0.0000000000 - 1266 86 HOAC C1 -10.4410000000 -10.0800000000 -1.9430000000 HOAC 11 0.0000000000 - 1267 86 HOAC C2 -10.2310000000 -10.3310000000 -3.4150000000 HOAC 11 0.0000000000 - 1268 86 HOAC H1 -11.0100000000 -11.0080000000 -3.7710000000 HOAC 11 0.0000000000 - 1269 86 HOAC H2 -9.2570000000 -10.8010000000 -3.5630000000 HOAC 11 0.0000000000 - 1270 86 HOAC H3 -10.2740000000 -9.3940000000 -3.9860000000 HOAC 11 0.0000000000 - 1271 86 HOAC O1 -10.8860000000 -8.8600000000 -1.5710000000 HOAC 11 0.0000000000 - 1272 86 HOAC O2 -10.2270000000 -11.0050000000 -1.0730000000 HOAC 11 0.0000000000 - 1273 86 HOAC H -11.0310000000 -8.2300000000 -2.3190000000 HOAC 11 0.0000000000 - 1274 86 HOAC HO2 -10.4290000000 -10.6670000000 -0.1690000000 HOAC 11 0.0000000000 - 1275 87 HOAC C1 9.8270000000 4.5510000000 6.1100000000 HOAC 12 0.0000000000 - 1276 87 HOAC C2 9.2540000000 4.1310000000 7.4390000000 HOAC 12 0.0000000000 - 1277 87 HOAC H1 8.4900000000 4.8520000000 7.7370000000 HOAC 12 0.0000000000 - 1278 87 HOAC H2 10.0480000000 4.1260000000 8.1880000000 HOAC 12 0.0000000000 - 1279 87 HOAC H3 8.8040000000 3.1310000000 7.3790000000 HOAC 12 0.0000000000 - 1280 87 HOAC O1 9.5060000000 3.8110000000 5.0260000000 HOAC 12 0.0000000000 - 1281 87 HOAC O2 10.5760000000 5.5940000000 6.0070000000 HOAC 12 0.0000000000 - 1282 87 HOAC H 8.9150000000 3.0430000000 5.2140000000 HOAC 12 0.0000000000 - 1283 87 HOAC HO2 10.8460000000 5.7200000000 5.0680000000 HOAC 12 0.0000000000 - 1284 88 HOAC C1 1.0910000000 -8.5260000000 5.8550000000 HOAC 13 0.0000000000 - 1285 88 HOAC C2 -0.3060000000 -9.0890000000 5.9130000000 HOAC 13 0.0000000000 - 1286 88 HOAC H1 -0.7750000000 -8.9670000000 4.9340000000 HOAC 13 0.0000000000 - 1287 88 HOAC H2 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HOAC 14 0.0000000000 - 1300 89 HOAC H 9.2630000000 -8.0900000000 6.7360000000 HOAC 14 0.0000000000 - 1301 89 HOAC HO2 9.7650000000 -10.6400000000 8.7770000000 HOAC 14 0.0000000000 - 1302 90 HOAC C1 -5.3400000000 3.6910000000 2.6290000000 HOAC 15 0.0000000000 - 1303 90 HOAC C2 -6.7260000000 3.7510000000 2.0390000000 HOAC 15 0.0000000000 - 1304 90 HOAC H1 -6.8180000000 2.9740000000 1.2780000000 HOAC 15 0.0000000000 - 1305 90 HOAC H2 -6.8750000000 4.7250000000 1.5710000000 HOAC 15 0.0000000000 - 1306 90 HOAC H3 -7.4910000000 3.5960000000 2.8110000000 HOAC 15 0.0000000000 - 1307 90 HOAC O1 -5.2140000000 3.2260000000 3.8920000000 HOAC 15 0.0000000000 - 1308 90 HOAC O2 -4.3080000000 4.0460000000 1.9440000000 HOAC 15 0.0000000000 - 1309 90 HOAC H -6.0650000000 2.9670000000 4.3200000000 HOAC 15 0.0000000000 - 1310 90 HOAC HO2 -3.4920000000 3.9270000000 2.4830000000 HOAC 15 0.0000000000 - 1311 91 HOAC C1 4.6120000000 -3.9860000000 -6.0570000000 HOAC 16 0.0000000000 - 1312 91 HOAC C2 6.0650000000 -4.3870000000 -6.0160000000 HOAC 16 0.0000000000 - 1313 91 HOAC H1 6.4780000000 -4.1120000000 -5.0430000000 HOAC 16 0.0000000000 - 1314 91 HOAC H2 6.6080000000 -3.8510000000 -6.7960000000 HOAC 16 0.0000000000 - 1315 91 HOAC H3 6.1820000000 -5.4680000000 -6.1680000000 HOAC 16 0.0000000000 - 1316 91 HOAC O1 3.6870000000 -4.9710000000 -6.0150000000 HOAC 16 0.0000000000 - 1317 91 HOAC O2 4.2640000000 -2.7470000000 -6.1050000000 HOAC 16 0.0000000000 - 1318 91 HOAC H 4.0620000000 -5.8840000000 -5.9640000000 HOAC 16 0.0000000000 - 1319 91 HOAC HO2 3.2810000000 -2.6760000000 -6.1120000000 HOAC 16 0.0000000000 - 1320 92 HOAC C1 6.9280000000 3.6260000000 -1.2150000000 HOAC 17 0.0000000000 - 1321 92 HOAC C2 6.2100000000 4.8420000000 -1.7420000000 HOAC 17 0.0000000000 - 1322 92 HOAC H1 6.4910000000 4.9920000000 -2.7870000000 HOAC 17 0.0000000000 - 1323 92 HOAC H2 6.5130000000 5.7170000000 -1.1650000000 HOAC 17 0.0000000000 - 1324 92 HOAC H3 5.1210000000 4.7190000000 -1.6740000000 HOAC 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-1.4010000000 9.6500000000 HOAC 18 0.0000000000 - 1338 94 HOAC C1 -8.4690000000 -8.0870000000 -7.1190000000 HOAC 19 0.0000000000 - 1339 94 HOAC C2 -7.0090000000 -8.0040000000 -6.7520000000 HOAC 19 0.0000000000 - 1340 94 HOAC H1 -6.4290000000 -8.5650000000 -7.4870000000 HOAC 19 0.0000000000 - 1341 94 HOAC H2 -6.8610000000 -8.4520000000 -5.7680000000 HOAC 19 0.0000000000 - 1342 94 HOAC H3 -6.6640000000 -6.9620000000 -6.7350000000 HOAC 19 0.0000000000 - 1343 94 HOAC O1 -9.0600000000 -6.9720000000 -7.6030000000 HOAC 19 0.0000000000 - 1344 94 HOAC O2 -9.1250000000 -9.1900000000 -6.9990000000 HOAC 19 0.0000000000 - 1345 94 HOAC H -8.4630000000 -6.1870000000 -7.6680000000 HOAC 19 0.0000000000 - 1346 94 HOAC HO2 -10.0550000000 -9.0590000000 -7.2970000000 HOAC 19 0.0000000000 - 1347 95 HOAC C1 -9.9320000000 4.2520000000 10.4850000000 HOAC 20 0.0000000000 - 1348 95 HOAC C2 -8.8730000000 5.1140000000 9.8460000000 HOAC 20 0.0000000000 - 1349 95 HOAC H1 -8.9120000000 4.9750000000 8.7640000000 HOAC 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-2.3190000000 10.2530000000 8.2930000000 HOAC 21 0.0000000000 - 1363 96 HOAC H -3.0720000000 7.9890000000 10.3430000000 HOAC 21 0.0000000000 - 1364 96 HOAC HO2 -1.4300000000 9.8490000000 8.1610000000 HOAC 21 0.0000000000 - 1365 97 HOAC C1 8.6490000000 -1.5660000000 -7.7820000000 HOAC 22 0.0000000000 - 1366 97 HOAC C2 9.7540000000 -2.2130000000 -8.5780000000 HOAC 22 0.0000000000 - 1367 97 HOAC H1 9.6740000000 -1.8910000000 -9.6180000000 HOAC 22 0.0000000000 - 1368 97 HOAC H2 9.6410000000 -3.2970000000 -8.5330000000 HOAC 22 0.0000000000 - 1369 97 HOAC H3 10.7400000000 -1.9330000000 -8.1850000000 HOAC 22 0.0000000000 - 1370 97 HOAC O1 8.9890000000 -0.5860000000 -6.9160000000 HOAC 22 0.0000000000 - 1371 97 HOAC O2 7.4200000000 -1.9180000000 -7.9410000000 HOAC 22 0.0000000000 - 1372 97 HOAC H 9.9560000000 -0.3850000000 -6.8840000000 HOAC 22 0.0000000000 - 1373 97 HOAC HO2 6.8400000000 -1.3810000000 -7.3520000000 HOAC 22 0.0000000000 - 1374 98 HOAC C1 -1.8720000000 7.5810000000 -9.8770000000 HOAC 23 0.0000000000 - 1375 98 HOAC C2 -2.9930000000 6.5820000000 -10.0060000000 HOAC 23 0.0000000000 - 1376 98 HOAC H1 -2.5960000000 5.5810000000 -9.8250000000 HOAC 23 0.0000000000 - 1377 98 HOAC H2 -3.3970000000 6.6250000000 -11.0190000000 HOAC 23 0.0000000000 - 1378 98 HOAC H3 -3.7950000000 6.7910000000 -9.2850000000 HOAC 23 0.0000000000 - 1379 98 HOAC O1 -1.8720000000 8.3880000000 -8.7930000000 HOAC 23 0.0000000000 - 1380 98 HOAC O2 -0.9320000000 7.6440000000 -10.7550000000 HOAC 23 0.0000000000 - 1381 98 HOAC H -2.6290000000 8.2460000000 -8.1750000000 HOAC 23 0.0000000000 - 1382 98 HOAC HO2 -0.2830000000 8.3410000000 -10.5000000000 HOAC 23 0.0000000000 - 1383 99 HOAC C1 -9.5240000000 2.9700000000 -2.9630000000 HOAC 24 0.0000000000 - 1384 99 HOAC C2 -8.6070000000 3.9710000000 -3.6170000000 HOAC 24 0.0000000000 - 1385 99 HOAC H1 -8.3860000000 3.6350000000 -4.6320000000 HOAC 24 0.0000000000 - 1386 99 HOAC H2 -7.6760000000 4.0280000000 -3.0520000000 HOAC 24 0.0000000000 - 1387 99 HOAC H3 -9.0700000000 4.9660000000 -3.6570000000 HOAC 24 0.0000000000 - 1388 99 HOAC O1 -10.8100000000 3.3340000000 -2.7610000000 HOAC 24 0.0000000000 - 1389 99 HOAC O2 -9.1040000000 1.7990000000 -2.6310000000 HOAC 24 0.0000000000 - 1390 99 HOAC H -11.0300000000 4.2480000000 -3.0650000000 HOAC 24 0.0000000000 - 1391 99 HOAC HO2 -9.8410000000 1.2790000000 -2.2320000000 HOAC 24 0.0000000000 - 1392 100 HOAC C1 4.3360000000 -4.3490000000 10.3230000000 HOAC 25 0.0000000000 - 1393 100 HOAC C2 5.7990000000 -4.0160000000 10.1740000000 HOAC 25 0.0000000000 - 1394 100 HOAC H1 6.0440000000 -3.9740000000 9.1110000000 HOAC 25 0.0000000000 - 1395 100 HOAC H2 6.3950000000 -4.7990000000 10.6440000000 HOAC 25 0.0000000000 - 1396 100 HOAC H3 6.0340000000 -3.0500000000 10.6400000000 HOAC 25 0.0000000000 - 1397 100 HOAC O1 3.5080000000 -3.3680000000 10.7460000000 HOAC 25 0.0000000000 - 1398 100 HOAC O2 3.8860000000 -5.5200000000 10.0320000000 HOAC 25 0.0000000000 - 1399 100 HOAC H 3.9540000000 -2.5050000000 10.9270000000 HOAC 25 0.0000000000 - 1400 100 HOAC HO2 2.9120000000 -5.5500000000 10.1760000000 HOAC 25 0.0000000000 - 1401 101 HOAC C1 5.0550000000 10.4050000000 9.3260000000 HOAC 26 0.0000000000 - 1402 101 HOAC C2 3.7200000000 10.4960000000 8.6310000000 HOAC 26 0.0000000000 - 1403 101 HOAC H1 3.3580000000 9.4860000000 8.4310000000 HOAC 26 0.0000000000 - 1404 101 HOAC H2 3.8440000000 11.0220000000 7.6830000000 HOAC 26 0.0000000000 - 1405 101 HOAC H3 2.9870000000 11.0290000000 9.2500000000 HOAC 26 0.0000000000 - 1406 101 HOAC O1 5.1040000000 10.7330000000 10.6360000000 HOAC 26 0.0000000000 - 1407 101 HOAC O2 6.1060000000 10.0030000000 8.7000000000 HOAC 26 0.0000000000 - 1408 101 HOAC H 4.2390000000 11.0130000000 11.0220000000 HOAC 26 0.0000000000 - 1409 101 HOAC HO2 6.8780000000 9.9950000000 9.3130000000 HOAC 26 0.0000000000 - 1410 102 HOAC C1 -10.3510000000 -1.5810000000 5.1230000000 HOAC 27 0.0000000000 - 1411 102 HOAC C2 -9.8720000000 -1.3840000000 3.7070000000 HOAC 27 0.0000000000 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7.2050000000 HOAC 29 0.0000000000 - 1437 105 HOAC C1 10.5340000000 9.0700000000 8.5250000000 HOAC 30 0.0000000000 - 1438 105 HOAC C2 10.0020000000 10.4600000000 8.7630000000 HOAC 30 0.0000000000 - 1439 105 HOAC H1 10.7050000000 11.0020000000 9.3990000000 HOAC 30 0.0000000000 - 1440 105 HOAC H2 9.0400000000 10.3940000000 9.2740000000 HOAC 30 0.0000000000 - 1441 105 HOAC H3 9.8760000000 11.0030000000 7.8170000000 HOAC 30 0.0000000000 - 1442 105 HOAC O1 11.0050000000 8.7810000000 7.2910000000 HOAC 30 0.0000000000 - 1443 105 HOAC O2 10.5640000000 8.1970000000 9.4710000000 HOAC 30 0.0000000000 - 1444 105 HOAC H 10.9490000000 9.5260000000 6.6450000000 HOAC 30 0.0000000000 - 1445 105 HOAC HO2 10.9540000000 7.3560000000 9.1370000000 HOAC 30 0.0000000000 - 1446 106 HOAC C1 3.8340000000 -9.9070000000 -9.3160000000 HOAC 31 0.0000000000 - 1447 106 HOAC C2 2.8850000000 -9.5710000000 -8.1950000000 HOAC 31 0.0000000000 - 1448 106 HOAC H1 2.9140000000 -8.4930000000 -8.0200000000 HOAC 31 0.0000000000 - 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H2OAC C2 2.5940000000 8.8540000000 6.2340000000 H2OAC 10 0.0000000000 + 1574 120 H2OAC H1 2.1500000000 9.8400000000 6.0570000000 H2OAC 10 0.0000000000 + 1575 120 H2OAC H2 3.4860000000 8.7470000000 5.5910000000 H2OAC 10 0.0000000000 + 1576 120 H2OAC H3 1.8990000000 8.0370000000 6.0040000000 H2OAC 10 0.0000000000 + 1577 120 H2OAC O1 3.4010000000 9.8330000000 8.2330000000 H2OAC 10 0.0000000000 + 1578 120 H2OAC O2 3.0940000000 7.5770000000 8.1640000000 H2OAC 10 0.0000000000 + 1579 120 H2OAC H 3.4310000000 7.5470000000 9.0830000000 H2OAC 10 0.0000000000 + 1580 120 H2OAC HO1 3.7260000000 9.7170000000 9.1480000000 H2OAC 10 0.0000000000 diff --git a/protex/forcefield/h2oac/small_box_old.crd b/protex/forcefield/h2oac/small_box_old.crd new file mode 100644 index 00000000..8b133f94 --- /dev/null +++ b/protex/forcefield/h2oac/small_box_old.crd @@ -0,0 +1,2196 @@ +*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +*~ MINIMIZATION OF PACKMOL STRUCTURE 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79 HOAC DO2 -1.7232672938 -10.5449938494 -0.0027876646 HOAC 4 0.0000000000 + 1488 79 HOAC H -2.6021334871 -9.6678736944 -0.1304237877 HOAC 4 0.0000000000 + 1489 79 HOAC HO1 -1.3634410786 -10.2891002655 0.8068907860 HOAC 4 0.0000000000 + 1490 79 HOAC LPO11 -1.7462010179 -9.7333791749 0.9059905403 HOAC 4 0.0000000000 + 1491 79 HOAC LPO12 -2.1693871962 -9.3157284153 0.8261679222 HOAC 4 0.0000000000 + 1492 79 HOAC LPO21 -2.0859828882 -10.6402753951 0.1186748818 HOAC 4 0.0000000000 + 1493 79 HOAC LPO22 -1.6604739061 -10.2828506960 -0.2258553151 HOAC 4 0.0000000000 + 1494 80 HOAC C1 7.9142258764 -7.3213097599 0.0756116852 HOAC 5 0.0000000000 + 1495 80 HOAC DC1 7.9065514654 -7.3195850566 0.1465694700 HOAC 5 0.0000000000 + 1496 80 HOAC C2 8.1379598618 -5.9101132046 -0.4794655797 HOAC 5 0.0000000000 + 1497 80 HOAC DC2 8.1054628145 -5.9747500564 -0.4932563815 HOAC 5 0.0000000000 + 1498 80 HOAC H1 9.2273958477 -5.6923246220 -0.4751798920 HOAC 5 0.0000000000 + 1499 80 HOAC H2 7.5837818808 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HOAC H2 -4.4326942090 11.0395493020 9.7703827572 HOAC 21 0.0000000000 + 1772 96 HOAC H3 -4.7557633036 9.3564527551 10.4109346678 HOAC 21 0.0000000000 + 1773 96 HOAC O1 -1.9426658601 8.6841613185 9.3233319029 HOAC 21 0.0000000000 + 1774 96 HOAC DO1 -2.3305636815 8.7271447100 9.4740772857 HOAC 21 0.0000000000 + 1775 96 HOAC O2 -2.6996859377 9.7260579100 8.8964149852 HOAC 21 0.0000000000 + 1776 96 HOAC DO2 -2.5343890305 9.8332135387 8.7257919596 HOAC 21 0.0000000000 + 1777 96 HOAC H -3.0488748022 9.0685205576 9.5166349200 HOAC 21 0.0000000000 + 1778 96 HOAC HO1 -1.6953357610 9.3534810484 8.6677406263 HOAC 21 0.0000000000 + 1779 96 HOAC LPO11 -1.7894465721 8.8504244535 9.1261507179 HOAC 21 0.0000000000 + 1780 96 HOAC LPO12 -2.0875808412 8.5115753414 9.5213564689 HOAC 21 0.0000000000 + 1781 96 HOAC LPO21 -2.7656533168 9.6278872136 8.5670051808 HOAC 21 0.0000000000 + 1782 96 HOAC LPO22 -2.4913195636 9.9514911789 9.0645318952 HOAC 21 0.0000000000 + 1783 97 HOAC C1 8.7162541147 -1.5062017984 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3.9663649283 -3.6011651687 HOAC 24 0.0000000000 + 1821 99 HOAC H1 -8.3763535167 3.6268184252 -4.6586910759 HOAC 24 0.0000000000 + 1822 99 HOAC H2 -7.6358677031 4.0299705271 -3.0287783355 HOAC 24 0.0000000000 + 1823 99 HOAC H3 -9.0685036166 4.9696111457 -3.6581904519 HOAC 24 0.0000000000 + 1824 99 HOAC O1 -10.8022821394 2.6290172434 -2.4883319647 HOAC 24 0.0000000000 + 1825 99 HOAC DO1 -10.6591208307 2.9940015333 -2.6708031006 HOAC 24 0.0000000000 + 1826 99 HOAC O2 -9.4721056037 2.5585711208 -2.8219291125 HOAC 24 0.0000000000 + 1827 99 HOAC DO2 -9.4621148346 2.3266325824 -2.7595851665 HOAC 24 0.0000000000 + 1828 99 HOAC H -9.9958631821 3.3544384931 -2.9986609011 HOAC 24 0.0000000000 + 1829 99 HOAC HO1 -10.2016525756 1.8788056439 -2.3642848629 HOAC 24 0.0000000000 + 1830 99 HOAC LPO11 -10.6959662438 2.3575803106 -2.4174876151 HOAC 24 0.0000000000 + 1831 99 HOAC LPO12 -10.9179790468 2.8975203606 -2.5555651535 HOAC 24 0.0000000000 + 1832 99 HOAC LPO21 -9.5008475232 2.3360514269 -3.0905531768 HOAC 24 0.0000000000 + 1833 99 HOAC LPO22 -9.3821504926 2.5488967521 -2.4838248615 HOAC 24 0.0000000000 + 1834 100 HOAC C1 4.1600936611 -4.3586621888 10.2012901689 HOAC 25 0.0000000000 + 1835 100 HOAC DC1 4.2965753056 -4.3160710940 10.2215436971 HOAC 25 0.0000000000 + 1836 100 HOAC C2 5.8363667970 -4.0005281690 10.1955772424 HOAC 25 0.0000000000 + 1837 100 HOAC DC2 5.7362366475 -4.1029946532 10.1576401392 HOAC 25 0.0000000000 + 1838 100 HOAC H1 6.0572365871 -3.9854482985 9.1068577491 HOAC 25 0.0000000000 + 1839 100 HOAC H2 6.4244417586 -4.8168189796 10.6669138040 HOAC 25 0.0000000000 + 1840 100 HOAC H3 6.0473509179 -3.0188386427 10.6710689623 HOAC 25 0.0000000000 + 1841 100 HOAC O1 2.4023069199 -4.2206729539 10.4846346534 HOAC 25 0.0000000000 + 1842 100 HOAC DO1 2.9609984330 -2.2064034817 11.7654742080 HOAC 25 0.0000000000 + 1843 100 HOAC O2 4.4134581913 -5.0912398752 10.0642133929 HOAC 25 0.0000000000 + 1844 100 HOAC DO2 4.0300012311 -5.0739044875 10.1640241305 HOAC 25 0.0000000000 + 1845 100 HOAC H 5.0611632390 -4.8982584293 9.3698090920 HOAC 25 0.0000000000 + 1846 100 HOAC HO1 2.5860764377 -5.1507284355 10.2841687800 HOAC 25 0.0000000000 + 1847 100 HOAC LPO11 2.3681371972 -4.5166791568 10.4498099797 HOAC 25 0.0000000000 + 1848 100 HOAC LPO12 2.4261695541 -3.9238576271 10.5211207669 HOAC 25 0.0000000000 + 1849 100 HOAC LPO21 4.6822283373 -5.1716112605 10.2735051726 HOAC 25 0.0000000000 + 1850 100 HOAC LPO22 4.2179159112 -5.2472258917 9.8194041215 HOAC 25 0.0000000000 + 1851 101 HOAC C1 4.8671585506 10.5615337325 9.5144473902 HOAC 26 0.0000000000 + 1852 101 HOAC DC1 5.1073415631 10.3865812997 9.3647066285 HOAC 26 0.0000000000 + 1853 101 HOAC C2 3.8596095720 10.4444934075 8.5826882285 HOAC 26 0.0000000000 + 1854 101 HOAC DC2 3.7959765914 10.3996545499 8.5046808754 HOAC 26 0.0000000000 + 1855 101 HOAC H1 3.3574101365 9.4654805462 8.4289008904 HOAC 26 0.0000000000 + 1856 101 HOAC H2 3.8539490052 11.0432618802 7.6468649148 HOAC 26 0.0000000000 + 1857 101 HOAC H3 2.8743739236 10.7405747013 9.0021731326 HOAC 26 0.0000000000 + 1858 101 HOAC O1 5.8431760330 10.5311556290 10.4905755750 HOAC 26 0.0000000000 + 1859 101 HOAC DO1 5.5211118738 10.5873386988 10.4986808871 HOAC 26 0.0000000000 + 1860 101 HOAC O2 5.4034795316 10.2871182029 9.2307021899 HOAC 26 0.0000000000 + 1861 101 HOAC DO2 5.6728387151 10.2108317516 9.1294638519 HOAC 26 0.0000000000 + 1862 101 HOAC H 4.7738121301 10.6224278579 9.8864821837 HOAC 26 0.0000000000 + 1863 101 HOAC HO1 6.3911566239 10.2199746464 9.7544745846 HOAC 26 0.0000000000 + 1864 101 HOAC LPO11 6.0371415093 10.4042988803 10.3000899869 HOAC 26 0.0000000000 + 1865 101 HOAC LPO12 5.6566127735 10.6577819871 10.6884642195 HOAC 26 0.0000000000 + 1866 101 HOAC LPO21 5.3579846945 9.9432061881 9.1842829496 HOAC 26 0.0000000000 + 1867 101 HOAC LPO22 5.6455551391 10.5299295748 9.1604025600 HOAC 26 0.0000000000 + 1868 102 HOAC C1 -10.4873915706 -1.4064411391 4.9807923447 HOAC 27 0.0000000000 + 1869 102 HOAC DC1 -10.4422414419 -1.5221406964 5.0361326713 HOAC 27 0.0000000000 + 1870 102 HOAC C2 -9.8402667797 -1.4272672701 3.6413219554 HOAC 27 0.0000000000 + 1871 102 HOAC DC2 -9.9114964928 -1.3549229993 3.7960085704 HOAC 27 0.0000000000 + 1872 102 HOAC H1 -10.5393040574 -1.9871899652 2.9839373953 HOAC 27 0.0000000000 + 1873 102 HOAC H2 -8.7804708096 -1.7592912401 3.6110963546 HOAC 27 0.0000000000 + 1874 102 HOAC H3 -9.8290215220 -0.3419893585 3.4039058659 HOAC 27 0.0000000000 + 1875 102 HOAC O1 -11.0138777736 -1.7997329842 5.4579487462 HOAC 27 0.0000000000 + 1876 102 HOAC DO1 -10.8681974879 -1.2163222834 5.5062546991 HOAC 27 0.0000000000 + 1877 102 HOAC O2 -10.0874580413 -1.4521153457 5.3826958540 HOAC 27 0.0000000000 + 1878 102 HOAC DO2 -10.3591595467 -1.9906439730 5.4011564537 HOAC 27 0.0000000000 + 1879 102 HOAC H -10.2395898786 -0.7499742678 4.7324537365 HOAC 27 0.0000000000 + 1880 102 HOAC HO1 -10.7769050176 -2.0846095378 6.3532979866 HOAC 27 0.0000000000 + 1881 102 HOAC LPO11 -10.8067242762 -1.8266132267 5.6732738054 HOAC 27 0.0000000000 + 1882 102 HOAC LPO12 -11.2278197351 -1.7779238102 5.2487760974 HOAC 27 0.0000000000 + 1883 102 HOAC LPO21 -10.1973448768 -1.3131594259 5.6845503483 HOAC 27 0.0000000000 + 1884 102 HOAC LPO22 -9.8063907311 -1.6211481350 5.2605112262 HOAC 27 0.0000000000 + 1885 103 HOAC C1 3.3887379153 -9.4625087515 -2.6211953187 HOAC 28 0.0000000000 + 1886 103 HOAC DC1 3.4384371568 -9.4198218485 -2.6398982249 HOAC 28 0.0000000000 + 1887 103 HOAC C2 4.1121955674 -9.7964980322 -1.3020035770 HOAC 28 0.0000000000 + 1888 103 HOAC DC2 4.0787761960 -9.8256189173 -1.3397706312 HOAC 28 0.0000000000 + 1889 103 HOAC H1 3.9403572661 -8.9943389836 -0.5527816746 HOAC 28 0.0000000000 + 1890 103 HOAC H2 5.2034346801 -9.9323538085 -1.4603115314 HOAC 28 0.0000000000 + 1891 103 HOAC H3 3.6665927196 -10.7333556272 -0.9044398096 HOAC 28 0.0000000000 + 1892 103 HOAC O1 2.4330485511 -9.5872252281 -3.5794658143 HOAC 28 0.0000000000 + 1893 103 HOAC DO1 2.5388408502 -9.7690628398 -3.1743608377 HOAC 28 0.0000000000 + 1894 103 HOAC O2 3.5588891837 -9.1273967589 -2.9354631820 HOAC 28 0.0000000000 + 1895 103 HOAC DO2 3.6107013508 -8.9131731256 -3.0753608394 HOAC 28 0.0000000000 + 1896 103 HOAC H 2.9980627887 -9.8209496173 -2.5567559238 HOAC 28 0.0000000000 + 1897 103 HOAC HO1 3.0227257902 -8.8661086512 -3.8463602440 HOAC 28 0.0000000000 + 1898 103 HOAC LPO11 2.5656364863 -9.3762873015 -3.7465754506 HOAC 28 0.0000000000 + 1899 103 HOAC LPO12 2.2930973775 -9.7991240498 -3.4197393031 HOAC 28 0.0000000000 + 1900 103 HOAC LPO21 3.4207676310 -8.8126828434 -2.8692998383 HOAC 28 0.0000000000 + 1901 103 HOAC LPO22 3.7922538592 -9.2688691491 -3.1546126540 HOAC 28 0.0000000000 + 1902 104 HOAC C1 -3.2576086756 5.8320276366 5.5379951780 HOAC 29 0.0000000000 + 1903 104 HOAC DC1 -3.3009191264 5.8468394078 5.5991606270 HOAC 29 0.0000000000 + 1904 104 HOAC C2 -2.7642706054 6.9171623559 4.5861325109 HOAC 29 0.0000000000 + 1905 104 HOAC DC2 -2.8122929211 6.8461674909 4.6124290251 HOAC 29 0.0000000000 + 1906 104 HOAC H1 -1.8652179117 7.4045543458 5.0202687837 HOAC 29 0.0000000000 + 1907 104 HOAC H2 -3.5654243097 7.6632268033 4.3967609628 HOAC 29 0.0000000000 + 1908 104 HOAC H3 -2.4850368775 6.4066749100 3.6396907036 HOAC 29 0.0000000000 + 1909 104 HOAC O1 -3.5085853445 4.5770470283 5.9432596944 HOAC 29 0.0000000000 + 1910 104 HOAC DO1 -3.2967778472 4.7400439139 5.6141535998 HOAC 29 0.0000000000 + 1911 104 HOAC O2 -3.4597479106 5.9190615327 5.9779159030 HOAC 29 0.0000000000 + 1912 104 HOAC DO2 -3.6078238544 5.9392196142 6.1711993419 HOAC 29 0.0000000000 + 1913 104 HOAC H -3.0646798300 5.4340919383 5.2378573213 HOAC 29 0.0000000000 + 1914 104 HOAC HO1 -3.8358698308 5.1412288286 6.6598800692 HOAC 29 0.0000000000 + 1915 104 HOAC LPO11 -3.6245615077 4.6778449981 6.2009209038 HOAC 29 0.0000000000 + 1916 104 HOAC LPO12 -3.3945668438 4.4664599871 5.6887596201 HOAC 29 0.0000000000 + 1917 104 HOAC LPO21 -3.2140974777 5.9950232973 6.2153725835 HOAC 29 0.0000000000 + 1918 104 HOAC LPO22 -3.8087395517 5.8983886229 5.9612586139 HOAC 29 0.0000000000 + 1919 105 HOAC C1 10.4759564006 9.2351524400 8.3800846683 HOAC 30 0.0000000000 + 1920 105 HOAC DC1 10.4042010195 9.0490515275 8.5952462774 HOAC 30 0.0000000000 + 1921 105 HOAC C2 9.8852942551 10.6450713195 8.8083330765 HOAC 30 0.0000000000 + 1922 105 HOAC DC2 10.1511885303 10.2390145780 8.9547863021 HOAC 30 0.0000000000 + 1923 105 HOAC H1 10.7112961595 11.0767837339 9.4130365133 HOAC 30 0.0000000000 + 1924 105 HOAC H2 8.9288244359 10.4028490623 9.3190334421 HOAC 30 0.0000000000 + 1925 105 HOAC H3 10.0682002283 10.5186223457 7.7198124913 HOAC 30 0.0000000000 + 1926 105 HOAC O1 10.2606784772 8.0057530531 8.2072413549 HOAC 30 0.0000000000 + 1927 105 HOAC DO1 10.7356916006 7.8859806802 6.7785058775 HOAC 30 0.0000000000 + 1928 105 HOAC O2 10.6455238207 9.1354941630 9.2885643267 HOAC 30 0.0000000000 + 1929 105 HOAC DO2 10.5264758771 8.6225781581 9.0033985455 HOAC 30 0.0000000000 + 1930 105 HOAC H 10.8388925625 9.6606547834 8.4975043712 HOAC 30 0.0000000000 + 1931 105 HOAC HO1 10.9522687038 7.6264147604 8.7700614142 HOAC 30 0.0000000000 + 1932 105 HOAC LPO11 10.3114906474 7.9506494945 8.4977266750 HOAC 30 0.0000000000 + 1933 105 HOAC LPO12 10.2080772270 8.0506396153 7.9153196103 HOAC 30 0.0000000000 + 1934 105 HOAC LPO21 10.4125318400 9.3138443165 9.4793677850 HOAC 30 0.0000000000 + 1935 105 HOAC LPO22 10.9171168116 8.9213257654 9.3421287250 HOAC 30 0.0000000000 + 1936 106 HOAC C1 3.8759111276 -10.0775071344 -9.1506398785 HOAC 31 0.0000000000 + 1937 106 HOAC DC1 3.8570734290 -9.9872334706 -9.2878736777 HOAC 31 0.0000000000 + 1938 106 HOAC C2 2.8753640989 -9.5639079488 -8.1598227713 HOAC 31 0.0000000000 + 1939 106 HOAC DC2 2.9068043594 -9.5841156803 -8.2503316443 HOAC 31 0.0000000000 + 1940 106 HOAC H1 2.9141870910 -8.4633728342 -8.0127301553 HOAC 31 0.0000000000 + 1941 106 HOAC H2 3.2128604144 -10.1031049921 -7.2489529752 HOAC 31 0.0000000000 + 1942 106 HOAC H3 1.8467078952 -9.8746058832 -8.4420535468 HOAC 31 0.0000000000 + 1943 106 HOAC O1 4.2440274424 -10.7900936115 -9.9567922132 HOAC 31 0.0000000000 + 1944 106 HOAC DO1 3.5966974934 -10.2122737244 -10.2129765394 HOAC 31 0.0000000000 + 1945 106 HOAC O2 4.0703444969 -9.6197800993 -9.4729407136 HOAC 31 0.0000000000 + 1946 106 HOAC DO2 4.4996219905 -9.9208341072 -9.3994330057 HOAC 31 0.0000000000 + 1947 106 HOAC H 3.3910180759 -9.9550523930 -10.0771501997 HOAC 31 0.0000000000 + 1948 106 HOAC HO1 4.9786671368 -10.1833774746 -10.1333171370 HOAC 31 0.0000000000 + 1949 106 HOAC LPO11 4.3433847089 -10.5602303815 -10.1219921802 HOAC 31 0.0000000000 + 1950 106 HOAC LPO12 4.1480598949 -11.0265185392 -9.7990155248 HOAC 31 0.0000000000 + 1951 106 HOAC LPO21 3.8933038320 -9.3280784671 -9.3950513002 HOAC 31 0.0000000000 + 1952 106 HOAC LPO22 4.3368186081 -9.7160179395 -9.6784396825 HOAC 31 0.0000000000 + 1953 107 HOAC C1 3.0824636695 -9.8882898143 10.6163639598 HOAC 32 0.0000000000 + 1954 107 HOAC DC1 3.1122435427 -9.9972020961 10.2607039651 HOAC 32 0.0000000000 + 1955 107 HOAC C2 1.6356678232 -10.3223308414 10.0681673976 HOAC 32 0.0000000000 + 1956 107 HOAC DC2 1.6865474727 -10.3544537425 10.0842996784 HOAC 32 0.0000000000 + 1957 107 HOAC H1 1.4784189383 -10.7804239814 11.0680396210 HOAC 32 0.0000000000 + 1958 107 HOAC H2 1.4895784704 -10.7310217027 9.0454500940 HOAC 32 0.0000000000 + 1959 107 HOAC H3 1.0519466259 -9.3959966090 9.8797650236 HOAC 32 0.0000000000 + 1960 107 HOAC O1 4.0429150500 -9.0289279577 10.4499405981 HOAC 32 0.0000000000 + 1961 107 HOAC DO1 3.6092458980 -9.0671988500 10.5008232162 HOAC 32 0.0000000000 + 1962 107 HOAC O2 3.3674778736 -10.1603346499 10.1537421034 HOAC 32 0.0000000000 + 1963 107 HOAC DO2 3.8218002668 -10.5915146970 10.0798286178 HOAC 32 0.0000000000 + 1964 107 HOAC H 2.8975577551 -9.3881427123 10.5028204528 HOAC 32 0.0000000000 + 1965 107 HOAC HO1 4.4182950329 -9.9207635647 10.5017104637 HOAC 32 0.0000000000 + 1966 107 HOAC LPO11 4.1558415112 -9.1909535215 10.2241191397 HOAC 32 0.0000000000 + 1967 107 HOAC LPO12 3.9377280376 -8.8599775384 10.6744209942 HOAC 32 0.0000000000 + 1968 107 HOAC LPO21 3.7108808172 -10.0931836007 10.1618139653 HOAC 32 0.0000000000 + 1969 107 HOAC LPO22 3.1430309182 -10.3484615896 9.9620866346 HOAC 32 0.0000000000 + 1970 108 HOAC C1 -9.4376143374 -7.9485005032 1.8691717592 HOAC 33 0.0000000000 + 1971 108 HOAC DC1 -9.5449320755 -7.9288815075 1.9181309642 HOAC 33 0.0000000000 + 1972 108 HOAC C2 -8.9506407478 -6.7658529821 1.0379206445 HOAC 33 0.0000000000 + 1973 108 HOAC DC2 -8.9781135674 -6.7641842612 1.1320227997 HOAC 33 0.0000000000 + 1974 108 HOAC H1 -9.2263190224 -5.7770650418 1.4629158199 HOAC 33 0.0000000000 + 1975 108 HOAC H2 -9.4564007663 -6.7236673581 0.0496149339 HOAC 33 0.0000000000 + 1976 108 HOAC H3 -7.8462043513 -6.8595100186 0.9619627248 HOAC 33 0.0000000000 + 1977 108 HOAC O1 -9.3410257648 -9.0201575782 2.7025620656 HOAC 33 0.0000000000 + 1978 108 HOAC DO1 -9.0751666108 -8.7406192889 2.5602866456 HOAC 33 0.0000000000 + 1979 108 HOAC O2 -9.9406502674 -8.0149637136 1.9766044616 HOAC 33 0.0000000000 + 1980 108 HOAC DO2 -10.1874184681 -8.1157480303 2.0003432501 HOAC 33 0.0000000000 + 1981 108 HOAC H -8.9770367579 -8.0719668884 2.0612250410 HOAC 33 0.0000000000 + 1982 108 HOAC HO1 -10.2896152090 -8.8696283575 2.5741875335 HOAC 33 0.0000000000 + 1983 108 HOAC LPO11 -9.6387452784 -9.0251977648 2.7391364799 HOAC 33 0.0000000000 + 1984 108 HOAC LPO12 -9.0425631045 -9.0233626576 2.6723997070 HOAC 33 0.0000000000 + 1985 108 HOAC LPO21 -10.0621936414 -7.7519728803 2.1729791795 HOAC 33 0.0000000000 + 1986 108 HOAC LPO22 -10.0640824579 -8.3040161864 1.8226136752 HOAC 33 0.0000000000 + 1987 109 HOAC C1 -4.7439868262 -2.8632831089 -9.9123138685 HOAC 34 0.0000000000 + 1988 109 HOAC DC1 -4.7681148654 -2.8278713831 -9.8298638494 HOAC 34 0.0000000000 + 1989 109 HOAC C2 -3.3140157131 -2.5648680479 -10.1996241544 HOAC 34 0.0000000000 + 1990 109 HOAC DC2 -3.3067376899 -2.5501973199 -10.1706252279 HOAC 34 0.0000000000 + 1991 109 HOAC H1 -2.6755416028 -2.7803018748 -9.3163008395 HOAC 34 0.0000000000 + 1992 109 HOAC H2 -3.2202539834 -1.4995888845 -10.5008052362 HOAC 34 0.0000000000 + 1993 109 HOAC H3 -2.9886204087 -3.2253945128 -11.0315758882 HOAC 34 0.0000000000 + 1994 109 HOAC O1 -5.8335817239 -3.5237519242 -9.9927430292 HOAC 34 0.0000000000 + 1995 109 HOAC DO1 -5.4683292389 -3.5930685996 -10.1241846528 HOAC 34 0.0000000000 + 1996 109 HOAC O2 -5.0085876420 -2.6176759910 -9.5750338275 HOAC 34 0.0000000000 + 1997 109 HOAC DO2 -5.1571688582 -2.5145893682 -9.3985254165 HOAC 34 0.0000000000 + 1998 109 HOAC H -4.6828546676 -3.3119581436 -10.1673439846 HOAC 34 0.0000000000 + 1999 109 HOAC HO1 -6.0650316413 -2.8476575385 -9.3383056234 HOAC 34 0.0000000000 + 2000 109 HOAC LPO11 -5.9600401230 -3.3508245576 -9.7827325553 HOAC 34 0.0000000000 + 2001 109 HOAC LPO12 -5.7160602987 -3.7020965266 -10.2034131918 HOAC 34 0.0000000000 + 2002 109 HOAC LPO21 -4.8711895184 -2.6571988856 -9.2555659943 HOAC 34 0.0000000000 + 2003 109 HOAC LPO22 -5.2731166980 -2.4448309502 -9.7255295763 HOAC 34 0.0000000000 + 2004 110 HOAC C1 8.1750306387 9.0311600657 5.7507381927 HOAC 35 0.0000000000 + 2005 110 HOAC DC1 8.1533081497 9.1217299029 5.8090706053 HOAC 35 0.0000000000 + 2006 110 HOAC C2 8.8366109837 7.8041324546 6.3397375208 HOAC 35 0.0000000000 + 2007 110 HOAC DC2 8.6904604372 7.8920841640 6.3159234782 HOAC 35 0.0000000000 + 2008 110 HOAC H1 8.0968616455 6.9844642668 6.2163034111 HOAC 35 0.0000000000 + 2009 110 HOAC H2 8.6886482227 7.8847878414 7.4378826527 HOAC 35 0.0000000000 + 2010 110 HOAC H3 9.8260650745 7.6148723074 5.8712482471 HOAC 35 0.0000000000 + 2011 110 HOAC O1 7.9662178990 9.8416157903 4.7539541302 HOAC 35 0.0000000000 + 2012 110 HOAC DO1 8.3098040793 9.6734032963 4.8748903727 HOAC 35 0.0000000000 + 2013 110 HOAC O2 7.9858827375 9.4173716559 6.0859482438 HOAC 35 0.0000000000 + 2014 110 HOAC DO2 7.6513906213 9.4894344747 6.0231279720 HOAC 35 0.0000000000 + 2015 110 HOAC H 8.6827895525 9.1583207341 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HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1904 HOAC 29 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1905 HOAC 29 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1906 HOAC 29 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1907 HOAC 29 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1908 HOAC 29 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1909 HOAC 29 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1910 HOAC 29 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1911 HOAC 29 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1912 HOAC 29 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1913 HOAC 29 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1914 HOAC 29 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1915 HOAC 29 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1916 HOAC 29 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1917 HOAC 29 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1918 HOAC 29 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1919 HOAC 30 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1920 HOAC 30 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1921 HOAC 30 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1922 HOAC 30 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1923 HOAC 30 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1924 HOAC 30 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1925 HOAC 30 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1926 HOAC 30 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1927 HOAC 30 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1928 HOAC 30 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1929 HOAC 30 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1930 HOAC 30 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1931 HOAC 30 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1932 HOAC 30 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1933 HOAC 30 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1934 HOAC 30 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1935 HOAC 30 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1936 HOAC 31 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1937 HOAC 31 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1938 HOAC 31 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1939 HOAC 31 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1940 HOAC 31 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1941 HOAC 31 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1942 HOAC 31 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1943 HOAC 31 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1944 HOAC 31 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1945 HOAC 31 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1946 HOAC 31 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1947 HOAC 31 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1948 HOAC 31 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1949 HOAC 31 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1950 HOAC 31 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1951 HOAC 31 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1952 HOAC 31 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1953 HOAC 32 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1954 HOAC 32 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1955 HOAC 32 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1956 HOAC 32 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1957 HOAC 32 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1958 HOAC 32 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1959 HOAC 32 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1960 HOAC 32 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1961 HOAC 32 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1962 HOAC 32 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1963 HOAC 32 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1964 HOAC 32 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1965 HOAC 32 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1966 HOAC 32 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1967 HOAC 32 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1968 HOAC 32 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1969 HOAC 32 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1970 HOAC 33 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1971 HOAC 33 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1972 HOAC 33 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1973 HOAC 33 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1974 HOAC 33 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1975 HOAC 33 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1976 HOAC 33 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1977 HOAC 33 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1978 HOAC 33 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1979 HOAC 33 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1980 HOAC 33 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1981 HOAC 33 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1982 HOAC 33 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 1983 HOAC 33 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1984 HOAC 33 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 1985 HOAC 33 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1986 HOAC 33 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 1987 HOAC 34 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 1988 HOAC 34 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 1989 HOAC 34 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 1990 HOAC 34 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 1991 HOAC 34 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1992 HOAC 34 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1993 HOAC 34 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 1994 HOAC 34 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 1995 HOAC 34 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 1996 HOAC 34 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 1997 HOAC 34 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 1998 HOAC 34 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 1999 HOAC 34 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 2000 HOAC 34 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 2001 HOAC 34 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 2002 HOAC 34 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 2003 HOAC 34 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 2004 HOAC 35 HOAC C1 CD2O3A 3.55420 11.6110 0 -1.20700 0.708000 + 2005 HOAC 35 HOAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 2006 HOAC 35 HOAC C2 CD33C 3.26820 11.6110 0 -2.11400 0.750000 + 2007 HOAC 35 HOAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 2008 HOAC 35 HOAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2009 HOAC 35 HOAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2010 HOAC 35 HOAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2011 HOAC 35 HOAC O1 OD2C3A 2.35650 15.5994 0 -0.922000 1.53900 + 2012 HOAC 35 HOAC DO1 DRUD -2.35650 0.400000 0 0.00000 0.00000 + 2013 HOAC 35 HOAC O2 OD31F 2.77650 15.5990 0 -1.28000 1.12400 + 2014 HOAC 35 HOAC DO2 DRUD -2.77650 0.400000 0 0.00000 0.00000 + 2015 HOAC 35 HOAC H HDP1A 0.374000 1.00800 0 0.00000 0.00000 + 2016 HOAC 35 HOAC HO1 DUMH 0.00000 1.00800 0 0.00000 0.00000 + 2017 HOAC 35 HOAC LPO11 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 2018 HOAC 35 HOAC LPO12 LPD -0.319000 0.00000 -1 0.00000 0.00000 + 2019 HOAC 35 HOAC LPO21 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 2020 HOAC 35 HOAC LPO22 LPD -0.285000 0.00000 -1 0.00000 0.00000 + 2021 H2OAC 1 H2OAC C1 CD2O2A 3.67620 11.6110 0 -1.20700 0.708000 + 2022 H2OAC 1 H2OAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 2023 H2OAC 1 H2OAC C2 CD33A 3.29220 11.6110 0 -2.11400 0.750000 + 2024 H2OAC 1 H2OAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 2025 H2OAC 1 H2OAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2026 H2OAC 1 H2OAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2027 H2OAC 1 H2OAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2028 H2OAC 1 H2OAC O1 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2029 H2OAC 1 H2OAC DO1 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2030 H2OAC 1 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2031 H2OAC 1 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2032 H2OAC 1 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2033 H2OAC 1 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2034 H2OAC 1 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2035 H2OAC 1 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2036 H2OAC 1 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2037 H2OAC 1 H2OAC LPO22 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2038 H2OAC 2 H2OAC C1 CD2O2A 3.67620 11.6110 0 -1.20700 0.708000 + 2039 H2OAC 2 H2OAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 2040 H2OAC 2 H2OAC C2 CD33A 3.29220 11.6110 0 -2.11400 0.750000 + 2041 H2OAC 2 H2OAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 2042 H2OAC 2 H2OAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2043 H2OAC 2 H2OAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2044 H2OAC 2 H2OAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2045 H2OAC 2 H2OAC O1 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2046 H2OAC 2 H2OAC DO1 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2047 H2OAC 2 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2048 H2OAC 2 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2049 H2OAC 2 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2050 H2OAC 2 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2051 H2OAC 2 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2052 H2OAC 2 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2053 H2OAC 2 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2054 H2OAC 2 H2OAC LPO22 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2055 H2OAC 3 H2OAC C1 CD2O2A 3.67620 11.6110 0 -1.20700 0.708000 + 2056 H2OAC 3 H2OAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 2057 H2OAC 3 H2OAC C2 CD33A 3.29220 11.6110 0 -2.11400 0.750000 + 2058 H2OAC 3 H2OAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 2059 H2OAC 3 H2OAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2060 H2OAC 3 H2OAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2061 H2OAC 3 H2OAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2062 H2OAC 3 H2OAC O1 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2063 H2OAC 3 H2OAC DO1 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2064 H2OAC 3 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2065 H2OAC 3 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2066 H2OAC 3 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2067 H2OAC 3 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2068 H2OAC 3 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2069 H2OAC 3 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2070 H2OAC 3 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2071 H2OAC 3 H2OAC LPO22 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2072 H2OAC 4 H2OAC C1 CD2O2A 3.67620 11.6110 0 -1.20700 0.708000 + 2073 H2OAC 4 H2OAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 2074 H2OAC 4 H2OAC C2 CD33A 3.29220 11.6110 0 -2.11400 0.750000 + 2075 H2OAC 4 H2OAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 2076 H2OAC 4 H2OAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2077 H2OAC 4 H2OAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2078 H2OAC 4 H2OAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2079 H2OAC 4 H2OAC O1 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2080 H2OAC 4 H2OAC DO1 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2081 H2OAC 4 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2082 H2OAC 4 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2083 H2OAC 4 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2084 H2OAC 4 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2085 H2OAC 4 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2086 H2OAC 4 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2087 H2OAC 4 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2088 H2OAC 4 H2OAC LPO22 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2089 H2OAC 5 H2OAC C1 CD2O2A 3.67620 11.6110 0 -1.20700 0.708000 + 2090 H2OAC 5 H2OAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 2091 H2OAC 5 H2OAC C2 CD33A 3.29220 11.6110 0 -2.11400 0.750000 + 2092 H2OAC 5 H2OAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 2093 H2OAC 5 H2OAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2094 H2OAC 5 H2OAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2095 H2OAC 5 H2OAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2096 H2OAC 5 H2OAC O1 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2097 H2OAC 5 H2OAC DO1 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2098 H2OAC 5 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2099 H2OAC 5 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2100 H2OAC 5 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2101 H2OAC 5 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2102 H2OAC 5 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2103 H2OAC 5 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2104 H2OAC 5 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2105 H2OAC 5 H2OAC LPO22 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2106 H2OAC 6 H2OAC C1 CD2O2A 3.67620 11.6110 0 -1.20700 0.708000 + 2107 H2OAC 6 H2OAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 2108 H2OAC 6 H2OAC C2 CD33A 3.29220 11.6110 0 -2.11400 0.750000 + 2109 H2OAC 6 H2OAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 2110 H2OAC 6 H2OAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2111 H2OAC 6 H2OAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2112 H2OAC 6 H2OAC H3 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2113 H2OAC 6 H2OAC O1 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2114 H2OAC 6 H2OAC DO1 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2115 H2OAC 6 H2OAC O2 OD2C2A 2.57390 15.5994 0 -1.10000 1.33200 + 2116 H2OAC 6 H2OAC DO2 DRUD -2.57390 0.400000 0 0.00000 0.00000 + 2117 H2OAC 6 H2OAC H HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2118 H2OAC 6 H2OAC HO1 HDP1A 0.370000 1.00800 0 0.00000 0.00000 + 2119 H2OAC 6 H2OAC LPO11 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2120 H2OAC 6 H2OAC LPO12 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2121 H2OAC 6 H2OAC LPO21 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2122 H2OAC 6 H2OAC LPO22 LPD -0.180000 0.00000 -1 0.00000 0.00000 + 2123 H2OAC 7 H2OAC C1 CD2O2A 3.67620 11.6110 0 -1.20700 0.708000 + 2124 H2OAC 7 H2OAC DC1 DRUD -2.69620 0.400000 0 0.00000 0.00000 + 2125 H2OAC 7 H2OAC C2 CD33A 3.29220 11.6110 0 -2.11400 0.750000 + 2126 H2OAC 7 H2OAC DC2 DRUD -3.56820 0.400000 0 0.00000 0.00000 + 2127 H2OAC 7 H2OAC H1 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 + 2128 H2OAC 7 H2OAC H2 HDA3A 0.920000E-01 1.00800 0 0.00000 0.00000 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2106 2121 2122 + 2130 2123 2136 2137 2132 2123 2138 2139 + 2147 2140 2153 2154 2149 2140 2155 2156 + 2164 2157 2170 2171 2166 2157 2172 2173 + 2181 2174 2187 2188 2183 2174 2189 2190 + + 0 !NCRTERM: cross-terms + diff --git a/protex/forcefield/pdb/h2oac_min.pdb b/protex/forcefield/pdb/h2oac_min.pdb index a1b5aab8..50c828d3 100644 --- a/protex/forcefield/pdb/h2oac_min.pdb +++ b/protex/forcefield/pdb/h2oac_min.pdb @@ -1,13 +1,22 @@ -REMARK STRUCTURE OPTIMIZATION -REMARK DATE: 5/ 5/20 9:48:22 CREATED BY USER: florian -ATOM 1 C1 H2OAC 1 1.547 1.021 0.071 1.00 0.00 H2OAC -ATOM 2 C2 H2OAC 1 0.055 1.010 0.285 1.00 0.00 H2OAC -ATOM 3 H1 H2OAC 1 -0.151 0.705 1.313 1.00 0.00 H2OAC -ATOM 4 H2 H2OAC 1 -0.400 0.289 -0.396 1.00 0.00 H2OAC -ATOM 5 H3 H2OAC 1 -0.378 2.003 0.107 1.00 0.00 H2OAC -ATOM 6 O1 H2OAC 1 2.156 2.222 -0.046 1.00 0.00 H2OAC -ATOM 7 O2 H2OAC 1 2.222 -0.075 0.027 1.00 0.00 H2OAC -ATOM 8 H H2OAC 1 1.548 2.998 0.017 1.00 0.00 H2OAC -ATOM 9 HO2 H2OAC 1 3.178 0.126 -0.105 1.00 0.00 H2OAC -TER 10 H2OAC 1 +COMPND h2oac_min.xyz +AUTHOR GENERATED BY OPEN BABEL 3.1.1 +HETATM 1 C1 H2OAC 1 0.014 0.005 0.009 1.00 0.00 H2OAC +HETATM 2 C2 H2OAC 1 -1.026 0.207 -1.020 1.00 0.00 H2OAC +HETATM 3 H1 H2OAC 1 -0.566 0.266 -2.013 1.00 0.00 H2OAC +HETATM 4 H2 H2OAC 1 -1.689 -0.676 -0.989 1.00 0.00 H2OAC +HETATM 5 H3 H2OAC 1 -1.620 1.098 -0.783 1.00 0.00 H2OAC +HETATM 6 O1 H2OAC 1 1.093 -0.603 -0.342 1.00 0.00 H2OAC +HETATM 7 O2 H2OAC 1 -0.229 0.431 1.198 1.00 0.00 H2OAC +HETATM 8 H H2OAC 1 0.473 0.251 1.857 1.00 0.00 H2OAC +HETATM 9 HO1 H2OAC 1 1.744 -0.743 0.375 1.00 0.00 H2OAC +CONECT 1 2 6 7 +CONECT 2 3 4 5 1 +CONECT 3 2 +CONECT 4 2 +CONECT 5 2 +CONECT 6 1 9 +CONECT 7 1 8 +CONECT 9 6 +CONECT 8 7 +MASTER 0 0 0 0 0 0 0 0 9 0 9 0 END diff --git a/protex/forcefield/pdb/h2oac_min.xyz b/protex/forcefield/pdb/h2oac_min.xyz new file mode 100644 index 00000000..5ecfb49c --- /dev/null +++ b/protex/forcefield/pdb/h2oac_min.xyz @@ -0,0 +1,12 @@ +9 + + C -1.026174750710 0.207285652090 -1.019590692280 + C 0.014339540283 0.005370640432 0.008636470843 + H -0.565799462392 0.265721492414 -2.013098614578 + H -1.688561563317 -0.676092276648 -0.988963447458 + H -1.619968889749 1.098204105916 -0.782502483870 + O 1.092721256273 -0.603033335102 -0.342169440206 + O -0.229162246560 0.431151988202 1.198431598365 + H 1.743970509904 -0.743384488882 0.375388749904 + H 0.472799759007 0.251370830131 1.856932693829 + diff --git a/protex/forcefield/pdb/h2oac_test.pdb b/protex/forcefield/pdb/h2oac_test.pdb index 3a85d3b2..a1b5aab8 100644 --- a/protex/forcefield/pdb/h2oac_test.pdb +++ b/protex/forcefield/pdb/h2oac_test.pdb @@ -1,18 +1,13 @@ -COMPND UNNAMED -AUTHOR GENERATED BY OPEN BABEL 3.1.1 -HETATM 1 C UNL 1 0.000 0.000 0.000 1.00 0.00 C -HETATM 2 H UNL 1 0.000 0.000 0.000 1.00 0.00 H -HETATM 3 C UNL 2 0.000 0.000 0.000 1.00 0.00 C -HETATM 4 O UNL 2 0.000 0.000 0.000 1.00 0.00 O -HETATM 5 H UNL 2 0.000 0.000 0.000 1.00 0.00 H -HETATM 6 O UNL 2 0.000 0.000 0.000 1.00 0.00 O -HETATM 7 H HOH 0 0.000 0.000 0.000 1.00 0.00 H1+ -CONECT 1 2 -CONECT 2 1 3 -CONECT 3 2 4 4 5 -CONECT 4 3 3 -CONECT 5 3 6 -CONECT 6 5 7 -CONECT 7 6 -MASTER 0 0 0 0 0 0 0 0 7 0 7 0 +REMARK STRUCTURE OPTIMIZATION +REMARK DATE: 5/ 5/20 9:48:22 CREATED BY USER: florian +ATOM 1 C1 H2OAC 1 1.547 1.021 0.071 1.00 0.00 H2OAC +ATOM 2 C2 H2OAC 1 0.055 1.010 0.285 1.00 0.00 H2OAC +ATOM 3 H1 H2OAC 1 -0.151 0.705 1.313 1.00 0.00 H2OAC +ATOM 4 H2 H2OAC 1 -0.400 0.289 -0.396 1.00 0.00 H2OAC +ATOM 5 H3 H2OAC 1 -0.378 2.003 0.107 1.00 0.00 H2OAC +ATOM 6 O1 H2OAC 1 2.156 2.222 -0.046 1.00 0.00 H2OAC +ATOM 7 O2 H2OAC 1 2.222 -0.075 0.027 1.00 0.00 H2OAC +ATOM 8 H H2OAC 1 1.548 2.998 0.017 1.00 0.00 H2OAC +ATOM 9 HO2 H2OAC 1 3.178 0.126 -0.105 1.00 0.00 H2OAC +TER 10 H2OAC 1 END diff --git a/protex/forcefield/pdb/hoac_dummy_min.pdb b/protex/forcefield/pdb/hoac_dummy_min.pdb index 2c6afa11..6441319c 100644 --- a/protex/forcefield/pdb/hoac_dummy_min.pdb +++ b/protex/forcefield/pdb/hoac_dummy_min.pdb @@ -1,13 +1,13 @@ REMARK STRUCTURE OPTIMIZATION REMARK DATE: 5/ 5/20 9:48:22 CREATED BY USER: florian -ATOM 1 C1 HOAC 1 1.547 1.021 0.071 1.00 0.00 HOAC -ATOM 2 C2 HOAC 1 0.055 1.010 0.285 1.00 0.00 HOAC -ATOM 3 H1 HOAC 1 -0.151 0.705 1.313 1.00 0.00 HOAC -ATOM 4 H2 HOAC 1 -0.400 0.289 -0.396 1.00 0.00 HOAC -ATOM 5 H3 HOAC 1 -0.378 2.003 0.107 1.00 0.00 HOAC -ATOM 6 O1 HOAC 1 2.156 2.222 -0.046 1.00 0.00 HOAC -ATOM 7 O2 HOAC 1 2.222 -0.075 0.027 1.00 0.00 HOAC -ATOM 8 H HOAC 1 1.548 2.998 0.017 1.00 0.00 HOAC -ATOM 9 HO2 HOAC 1 3.178 0.126 -0.105 1.00 0.00 HOAC +ATOM 1 C1 HOAC 1 0.014 0.005 0.009 1.00 0.00 HOAC +ATOM 2 C2 HOAC 1 -1.026 0.207 -1.020 1.00 0.00 HOAC +ATOM 3 H1 HOAC 1 -0.566 0.266 -2.013 1.00 0.00 HOAC +ATOM 4 H2 HOAC 1 -1.689 -0.676 -0.989 1.00 0.00 HOAC +ATOM 5 H3 HOAC 1 -1.620 1.098 -0.783 1.00 0.00 HOAC +ATOM 6 O1 HOAC 1 1.093 -0.603 -0.342 1.00 0.00 HOAC +ATOM 7 O2 HOAC 1 -0.229 0.431 1.198 1.00 0.00 HOAC +ATOM 8 H HOAC 1 0.473 0.251 1.857 1.00 0.00 HOAC +ATOM 9 HO1 HOAC 1 1.744 -0.743 0.375 1.00 0.00 HOAC TER 10 HOAC 1 END diff --git a/protex/forcefield/pdb/hoac_dummy_test.pdb b/protex/forcefield/pdb/hoac_dummy_test.pdb new file mode 100644 index 00000000..2c6afa11 --- /dev/null +++ b/protex/forcefield/pdb/hoac_dummy_test.pdb @@ -0,0 +1,13 @@ +REMARK STRUCTURE OPTIMIZATION +REMARK DATE: 5/ 5/20 9:48:22 CREATED BY USER: florian +ATOM 1 C1 HOAC 1 1.547 1.021 0.071 1.00 0.00 HOAC +ATOM 2 C2 HOAC 1 0.055 1.010 0.285 1.00 0.00 HOAC +ATOM 3 H1 HOAC 1 -0.151 0.705 1.313 1.00 0.00 HOAC +ATOM 4 H2 HOAC 1 -0.400 0.289 -0.396 1.00 0.00 HOAC +ATOM 5 H3 HOAC 1 -0.378 2.003 0.107 1.00 0.00 HOAC +ATOM 6 O1 HOAC 1 2.156 2.222 -0.046 1.00 0.00 HOAC +ATOM 7 O2 HOAC 1 2.222 -0.075 0.027 1.00 0.00 HOAC +ATOM 8 H HOAC 1 1.548 2.998 0.017 1.00 0.00 HOAC +ATOM 9 HO2 HOAC 1 3.178 0.126 -0.105 1.00 0.00 HOAC +TER 10 HOAC 1 +END diff --git a/protex/forcefield/pdb/oac_dummy_min.pdb b/protex/forcefield/pdb/oac_dummy_min.pdb index 1d2e535b..09d6c19b 100644 --- a/protex/forcefield/pdb/oac_dummy_min.pdb +++ b/protex/forcefield/pdb/oac_dummy_min.pdb @@ -1,13 +1,13 @@ REMARK STRUCTURE OPTIMIZATION REMARK DATE: 5/ 5/20 9:48:22 CREATED BY USER: florian -ATOM 1 C1 OAC 1 1.547 1.021 0.071 1.00 0.00 OAC -ATOM 2 C2 OAC 1 0.055 1.010 0.285 1.00 0.00 OAC -ATOM 3 H1 OAC 1 -0.151 0.705 1.313 1.00 0.00 OAC -ATOM 4 H2 OAC 1 -0.400 0.289 -0.396 1.00 0.00 OAC -ATOM 5 H3 OAC 1 -0.378 2.003 0.107 1.00 0.00 OAC -ATOM 6 O1 OAC 1 2.156 2.222 -0.046 1.00 0.00 OAC -ATOM 7 O2 OAC 1 2.222 -0.075 0.027 1.00 0.00 OAC -ATOM 8 H OAC 1 1.548 2.998 0.017 1.00 0.00 OAC -ATOM 9 HO2 OAC 1 3.178 0.126 -0.105 1.00 0.00 OAC +ATOM 1 C1 OAC 1 0.014 0.005 0.009 1.00 0.00 OAC +ATOM 2 C2 OAC 1 -1.026 0.207 -1.020 1.00 0.00 OAC +ATOM 3 H1 OAC 1 -0.566 0.266 -2.013 1.00 0.00 OAC +ATOM 4 H2 OAC 1 -1.689 -0.676 -0.989 1.00 0.00 OAC +ATOM 5 H3 OAC 1 -1.620 1.098 -0.783 1.00 0.00 OAC +ATOM 6 O1 OAC 1 1.093 -0.603 -0.342 1.00 0.00 OAC +ATOM 7 O2 OAC 1 -0.229 0.431 1.198 1.00 0.00 OAC +ATOM 8 H OAC 1 0.473 0.251 1.857 1.00 0.00 OAC +ATOM 9 HO1 OAC 1 1.744 -0.743 0.375 1.00 0.00 OAC TER 10 OAC 1 END diff --git a/protex/forcefield/pdb/oac_dummy_test.pdb b/protex/forcefield/pdb/oac_dummy_test.pdb new file mode 100644 index 00000000..1d2e535b --- /dev/null +++ b/protex/forcefield/pdb/oac_dummy_test.pdb @@ -0,0 +1,13 @@ +REMARK STRUCTURE OPTIMIZATION +REMARK DATE: 5/ 5/20 9:48:22 CREATED BY USER: florian +ATOM 1 C1 OAC 1 1.547 1.021 0.071 1.00 0.00 OAC +ATOM 2 C2 OAC 1 0.055 1.010 0.285 1.00 0.00 OAC +ATOM 3 H1 OAC 1 -0.151 0.705 1.313 1.00 0.00 OAC +ATOM 4 H2 OAC 1 -0.400 0.289 -0.396 1.00 0.00 OAC +ATOM 5 H3 OAC 1 -0.378 2.003 0.107 1.00 0.00 OAC +ATOM 6 O1 OAC 1 2.156 2.222 -0.046 1.00 0.00 OAC +ATOM 7 O2 OAC 1 2.222 -0.075 0.027 1.00 0.00 OAC +ATOM 8 H OAC 1 1.548 2.998 0.017 1.00 0.00 OAC +ATOM 9 HO2 OAC 1 3.178 0.126 -0.105 1.00 0.00 OAC +TER 10 OAC 1 +END diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index 153670bf..352882d7 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -35,6 +35,7 @@ ALLOWED_UPDATES[frozenset(["IM1H", "OAC"])] = {"r_max": 0.16, "prob": 1} ALLOWED_UPDATES[frozenset(["IM1", "HOAC"])] = {"r_max": 0.16, "prob": 1} + ############# # small box ############ @@ -159,7 +160,7 @@ def test_get_and_interpolate_forces(): # test _get*_parameters int_force_0 = residue._get_NonbondedForce_parameters_at_lambda(0.0) int_force_1 = residue._get_NonbondedForce_parameters_at_lambda(1.0) - int_force_01 = residue._get_NonbondedForce_parameters_at_lambda( 0.1 ) + int_force_01 = residue._get_NonbondedForce_parameters_at_lambda(0.1) assert ( int_force_0[0][0][0]._value * 0.9 + int_force_1[0][0][0]._value * 0.1 == int_force_01[0][0][0]._value @@ -178,9 +179,9 @@ def test_get_and_interpolate_forces(): == int_force_01[1][0][1]._value ) - int_force_0 = residue._get_HarmonicBondForce_parameters_at_lambda( 0.0 ) - int_force_1 = residue._get_HarmonicBondForce_parameters_at_lambda( 1.0 ) - int_force_01 = residue._get_HarmonicBondForce_parameters_at_lambda( 0.1) + int_force_0 = residue._get_HarmonicBondForce_parameters_at_lambda(0.0) + int_force_1 = residue._get_HarmonicBondForce_parameters_at_lambda(1.0) + int_force_01 = residue._get_HarmonicBondForce_parameters_at_lambda(0.1) assert ( int_force_0[0][0]._value * 0.9 + int_force_1[0][0]._value * 0.1 == int_force_01[0][0]._value @@ -190,8 +191,8 @@ def test_get_and_interpolate_forces(): == int_force_01[0][1]._value ) - int_force_0 = residue._get_HarmonicAngleForce_parameters_at_lambda( 0.0 ) - int_force_1 = residue._get_HarmonicAngleForce_parameters_at_lambda( 1.0) + int_force_0 = residue._get_HarmonicAngleForce_parameters_at_lambda(0.0) + int_force_1 = residue._get_HarmonicAngleForce_parameters_at_lambda(1.0) int_force_01 = residue._get_HarmonicAngleForce_parameters_at_lambda(0.1) assert ( int_force_0[0][0]._value * 0.9 + int_force_1[0][0]._value * 0.1 @@ -256,16 +257,11 @@ def test_setting_forces(): f = force.getBondParameters(bond_idx) idx1 = f[0] idx2 = f[1] - if ( - idx1 in im1h.atom_idxs - and idx2 in im1h.atom_idxs - ): + if idx1 in im1h.atom_idxs and idx2 in im1h.atom_idxs: parm_lambda_00.append(f) # update HarmonicBondForce - int_force_0a = im1h._get_HarmonicBondForce_parameters_at_lambda( - 0.5 - ) + int_force_0a = im1h._get_HarmonicBondForce_parameters_at_lambda(0.5) im1h._set_HarmonicBondForce_parameters(int_force_0a) print("Lambda: 0.5") parm_lambda_05 = [] @@ -275,14 +271,11 @@ def test_setting_forces(): f = force.getBondParameters(bond_idx) idx1 = f[0] idx2 = f[1] - if ( - idx1 in im1h.atom_idxs - and idx2 in im1h.atom_idxs - ): + if idx1 in im1h.atom_idxs and idx2 in im1h.atom_idxs: parm_lambda_05.append(f) # update HarmonicBondForce - int_force_0a = im1h._get_HarmonicBondForce_parameters_at_lambda( 1.0) - im1h._set_HarmonicBondForce_parameters( int_force_0a ) + int_force_0a = im1h._get_HarmonicBondForce_parameters_at_lambda(1.0) + im1h._set_HarmonicBondForce_parameters(int_force_0a) print("Lambda: 1.0") parm_lambda_10 = [] for force in ionic_liquid.system.getForces(): @@ -291,10 +284,7 @@ def test_setting_forces(): f = force.getBondParameters(bond_idx) idx1 = f[0] idx2 = f[1] - if ( - idx1 in im1h.atom_idxs - and idx2 in im1h.atom_idxs - ): + if idx1 in im1h.atom_idxs and idx2 in im1h.atom_idxs: parm_lambda_10.append(f) assert parm_lambda_00 != parm_lambda_05 @@ -463,7 +453,9 @@ def test_setting_forces(): # update CustomTorsionForce int_force_0a = oac._get_CustomTorsionForce_parameters_at_lambda(0.5) - oac._set_CustomTorsionForce_parameters( int_force_0a, ) + oac._set_CustomTorsionForce_parameters( + int_force_0a, + ) print("Lambda: 0.5") parm_lambda_05 = [] for force in ionic_liquid.system.getForces(): @@ -484,7 +476,9 @@ def test_setting_forces(): # update CustomTorsionForce int_force_0a = oac._get_CustomTorsionForce_parameters_at_lambda(1.0) - oac._set_CustomTorsionForce_parameters( int_force_0a, ) + oac._set_CustomTorsionForce_parameters( + int_force_0a, + ) print("Lambda: 1.0") parm_lambda_10 = [] for force in ionic_liquid.system.getForces(): @@ -523,24 +517,21 @@ def test_setting_forces(): # idx3 = f[2] # idx4 = f[3] # idx5 = f[4] - if ( - idx1 in im1h.atom_idxs and idx2 in im1h.atom_idxs - ): + if idx1 in im1h.atom_idxs and idx2 in im1h.atom_idxs: parm_lambda_00_charges_pol.append(f) for drude_idx in range(force.getNumScreenedPairs()): f = force.getScreenedPairParameters(drude_idx) idx1 = f[0] idx2 = f[1] - if ( - idx1 in im1h.atom_idxs - and idx2 in im1h.atom_idxs - ): + if idx1 in im1h.atom_idxs and idx2 in im1h.atom_idxs: parm_lambda_00_thole.append(f) parm_lambda_00 = [parm_lambda_00_charges_pol, parm_lambda_00_thole] # update DrudeForce int_force_0a = im1h._get_DrudeForce_parameters_at_lambda(0.5) - im1h._set_DrudeForce_parameters( int_force_0a, ) + im1h._set_DrudeForce_parameters( + int_force_0a, + ) print("Lambda: 0.5") parm_lambda_05_charges_pol = [] parm_lambda_05_thole = [] @@ -553,25 +544,19 @@ def test_setting_forces(): # idx3 = f[2] # idx4 = f[3] # idx5 = f[4] - if ( - idx1 in im1h.atom_idxs - and idx2 in im1h.atom_idxs - ): + if idx1 in im1h.atom_idxs and idx2 in im1h.atom_idxs: parm_lambda_05_charges_pol.append(f) for drude_idx in range(force.getNumScreenedPairs()): f = force.getScreenedPairParameters(drude_idx) idx1 = f[0] idx2 = f[1] - if ( - idx1 in im1h.atom_idxs - and idx2 in im1h.atom_idxs - ): + if idx1 in im1h.atom_idxs and idx2 in im1h.atom_idxs: parm_lambda_05_thole.append(f) parm_lambda_05 = [parm_lambda_05_charges_pol, parm_lambda_05_thole] # update DrudeForce int_force_0a = im1h._get_DrudeForce_parameters_at_lambda(1.0) - im1h._set_DrudeForce_parameters( int_force_0a ) + im1h._set_DrudeForce_parameters(int_force_0a) print("Lambda: 1.0") parm_lambda_10_charges_pol = [] parm_lambda_10_thole = [] @@ -584,19 +569,13 @@ def test_setting_forces(): # idx3 = f[2] # idx4 = f[3] # idx5 = f[4] - if ( - idx1 in im1h.atom_idxs - and idx2 in im1h.atom_idxs - ): + if idx1 in im1h.atom_idxs and idx2 in im1h.atom_idxs: parm_lambda_10_charges_pol.append(f) for drude_idx in range(force.getNumScreenedPairs()): f = force.getScreenedPairParameters(drude_idx) idx1 = f[0] idx2 = f[1] - if ( - idx1 in im1h.atom_idxs - and idx2 in im1h.atom_idxs - ): + if idx1 in im1h.atom_idxs and idx2 in im1h.atom_idxs: parm_lambda_05_thole.append(f) parm_lambda_10 = [parm_lambda_10_charges_pol, parm_lambda_10_thole] @@ -636,8 +615,8 @@ def test_single_update(caplog): # check that we have all atoms assert len(pos) == 1800 # check properties of residue that will be tested - res1 = state_update.ionic_liquid.residues[0] #at the beginning IM1H - res2 = state_update.ionic_liquid.residues[20] #at the beginning OAC + res1 = state_update.ionic_liquid.residues[0] # at the beginning IM1H + res2 = state_update.ionic_liquid.residues[20] # at the beginning OAC assert res1.current_name == "IM1H" assert res1.original_name == "IM1H" @@ -652,9 +631,16 @@ def test_single_update(caplog): res1.used_atom = "H7" res2.used_atom = "O2" - candidate_pairs = [ ( res1, res2, ) ] + candidate_pairs = [ + ( + res1, + res2, + ) + ] ###### update - state_update.updateMethod._update(candidate_pairs, 2) #used atom gets reset to None + state_update.updateMethod._update( + candidate_pairs, 2 + ) # used atom gets reset to None assert res1.current_name == "IM1" assert res1.original_name == "IM1H" @@ -666,8 +652,8 @@ def test_single_update(caplog): assert res2.endstate_charge == 0 assert res2.current_charge == 0.00 - res1.used_atom = "N2" #now im1 - res2.used_atom = "H" #now hoac + res1.used_atom = "N2" # now im1 + res2.used_atom = "H" # now hoac ###### update state_update.updateMethod._update(candidate_pairs, 2) @@ -702,20 +688,25 @@ def test_check_updated_charges(caplog, tmp_path): state_update = StateUpdate(update) # define mutation - res1 = state_update.ionic_liquid.residues[0] #at the beginning IM1H - res2 = state_update.ionic_liquid.residues[20] #at the beginning OAC + res1 = state_update.ionic_liquid.residues[0] # at the beginning IM1H + res2 = state_update.ionic_liquid.residues[20] # at the beginning OAC used_atoms = {"IM1H": "H7", "OAC": "O2", "IM1": "N2", "HOAC": "H"} - candidate_pairs = [ { res1, res2, } ] + candidate_pairs = [ + { + res1, + res2, + } + ] state_update.write_charges(f"{tmp_path}/output_initial1.txt") par_initial = state_update.get_charges() - res1.used_atom= used_atoms[res1.current_name] + res1.used_atom = used_atoms[res1.current_name] res2.used_atom = used_atoms[res2.current_name] state_update.updateMethod._update(candidate_pairs, 21) par_after_first_update = state_update.get_charges() - res1.used_atom= used_atoms[res1.current_name] + res1.used_atom = used_atoms[res1.current_name] res2.used_atom = used_atoms[res2.current_name] state_update.updateMethod._update(candidate_pairs, 21) par_after_second_update = state_update.get_charges() @@ -2202,8 +2193,14 @@ def test_wrong_atom_name(caplog): allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.16, "prob": 1} allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.16, "prob": 1} # get ionic liquid templates - IM1H_IM1 = {"IM1H": {"atoms":[{"name": "H72313", "mode": "donor"}]}, "IM1": {"atoms":[{"name": "wrong_name", "mode":"acceptor"}]}} - OAC_HOAC = {"OAC": {"atoms":[{"name": "O2", "mode": "acceptor"}]}, "HOAC": {"atoms": [{"name": "H", "mode": "donor"}]}} + IM1H_IM1 = { + "IM1H": {"atoms": [{"name": "H72313", "mode": "donor"}]}, + "IM1": {"atoms": [{"name": "wrong_name", "mode": "acceptor"}]}, + } + OAC_HOAC = { + "OAC": {"atoms": [{"name": "O2", "mode": "acceptor"}]}, + "HOAC": {"atoms": [{"name": "H", "mode": "donor"}]}, + } templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) # wrap system in IonicLiquidSystem ionic_liquid = ProtexSystem(simulation, templates) @@ -2253,12 +2250,13 @@ def test_save_load_updates(caplog, tmp_path): assert update.all_forces is False assert state_update.update_trial == 100 + @pytest.mark.skipif( os.getenv("CI") == "true", reason="Will fail sporadicaly.", ) def test_h2oac(): - #TODO: probably first better strucutre and crd, file, then test everything else + # TODO: probably first better strucutre and crd, file, then test everything else simulation = generate_h2oac_system(use_plugin=True) # get ionic liquid templates allowed_updates = {} @@ -2275,7 +2273,7 @@ def test_h2oac(): # allowed_updates[frozenset(["IM1H", "HOAC"])] = {"r_max": 0.16, "prob": 1} print(allowed_updates.keys()) - templates = ProtexTemplates( [IM1H_IM1, OAC_HOAC_H2OAC], (allowed_updates) ) + templates = ProtexTemplates([IM1H_IM1, OAC_HOAC_H2OAC], (allowed_updates)) names = templates.get_atom_names_for("HOAC") print(names) print(templates.get_other_resnames("HOAC")) @@ -2298,6 +2296,7 @@ def test_h2oac(): state_update.update(2) print(state_update) + @pytest.mark.skipif( os.getenv("CI") == "true", reason="Will fail sporadicaly.", @@ -2306,8 +2305,7 @@ def test_exchange_positions(): simulation = generate_single_im1h_oac_system(use_plugin=True) allowed_updates = {} allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.165, "prob": 1} - templates = ProtexTemplates( - [OAC_HOAC, IM1H_IM1], (allowed_updates)) + templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) ionic_liquid = ProtexSystem(simulation, templates) # update = NaiveMCUpdate(ionic_liquid, all_forces=True) # state_update = StateUpdate(update) @@ -2344,8 +2342,6 @@ def test_exchange_positions(): for i in range(len(names)): print(names[i], oac_pos[i], pos_neu[i], oac_pos_neu[i]) - - # bonded_to_used_atom = [] # bonded_to_other_atom = [] # for atom in oac.residue.external_bonds(): @@ -2384,6 +2380,7 @@ def test_exchange_positions(): # if p1 != p2: # bond_list.append((p1, p2)) + @pytest.mark.skipif( os.getenv("CI") == "true", reason="Cant pass github, gpu needed.", @@ -2399,9 +2396,9 @@ def update_neu(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: candidate_pairs = self._propose_candidate_pair(pos_list, res_list) im1h = self.ionic_liquid.residues[0] oac = self.ionic_liquid.residues[1] - candidate_pairs = [(im1h,oac)] + candidate_pairs = [(im1h, oac)] im1h.used_atom = "H7" - oac.used_atom = "O1" #the equivalent one + oac.used_atom = "O1" # the equivalent one print(f"{len(candidate_pairs)=}") if len(candidate_pairs) == 0: @@ -2420,19 +2417,21 @@ def update_neu(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: self._print_stop() return candidate_pairs + simulation = generate_single_im1h_oac_system(use_plugin=True) allowed_updates = {} allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 1.165, "prob": 1} templates = ProtexTemplates([OAC_HOAC, IM1H_IM1], (allowed_updates)) ionic_liquid = ProtexSystem(simulation, templates) - update = NaiveMCUpdate(ionic_liquid, all_forces=True, include_equivalent_atom=True, reorient=True) + update = NaiveMCUpdate( + ionic_liquid, all_forces=True, include_equivalent_atom=True, reorient=True + ) state_update = StateUpdate(update) import types + state_update.update = types.MethodType(update_neu, state_update) print(f"{tmp_path=}") - ionic_liquid.simulation.reporters.append( - DCDReporter(f"{tmp_path}/test.dcd", 1) - ) + ionic_liquid.simulation.reporters.append(DCDReporter(f"{tmp_path}/test.dcd", 1)) ionic_liquid.simulation.step(10) residues = state_update.update(2) res1, res2 = residues[0] diff --git a/protex/testsystems.py b/protex/testsystems.py index d704b7a6..117766ae 100644 --- a/protex/testsystems.py +++ b/protex/testsystems.py @@ -154,32 +154,32 @@ def setup_simulation( # f"{coll_freq=}, {drude_coll_freq=}" # ) # tested with 20, 40, 80, 100, 120, 140, 160: 20,40 bad; 80 - 120 good; 140, 160 crashed integrator.setMaxDrudeDistance(0.25 * angstroms) - try: - platform = Platform.getPlatformByName("CUDA") - prop = dict(CudaPrecision="single") # default is single - logger.info("Using CUDA") - # prop = dict(CudaPrecision="double") - # Moved creating the simulation object inside the try...except block, because i.e. - # Error loading CUDA module: CUDA_ERROR_INVALID_PTX (218) - # message was only thrown during simulation creation not by specifying the platform - simulation = Simulation( - psf.topology, - system, - integrator, - platform=platform, - platformProperties=prop, - ) - except OpenMMException: - platform = Platform.getPlatformByName("CPU") - prop = dict() - logger.info("Using CPU") - simulation = Simulation( - psf.topology, - system, - integrator, - platform=platform, - platformProperties=prop, - ) + #try: + platform = Platform.getPlatformByName("CUDA") + prop = dict(CudaPrecision="single") # default is single + logger.info("Using CUDA") + # prop = dict(CudaPrecision="double") + # Moved creating the simulation object inside the try...except block, because i.e. + # Error loading CUDA module: CUDA_ERROR_INVALID_PTX (218) + # message was only thrown during simulation creation not by specifying the platform + simulation = Simulation( + psf.topology, + system, + integrator, + platform=platform, + platformProperties=prop, + ) + # except OpenMMException as e: + # platform = Platform.getPlatformByName("CPU") + # prop = dict() + # logger.info("Using CPU") + # simulation = Simulation( + # psf.topology, + # system, + # integrator, + # platform=platform, + # platformProperties=prop, + # ) simulation.context.setPositions(crd.positions) # Try with positions from equilibrated system: diff --git a/pyproject.toml b/pyproject.toml index 967da812..b51c016f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -130,7 +130,7 @@ line-length = 88 # Allow unused variables when underscore-prefixed. dummy-variable-rgx = "^(_+|(_+[a-zA-Z0-9_]*[a-zA-Z0-9]+?))$" -# Assume Python 3.11. +# Assume Python 3.9. target-version = "py39" [tool.ruff.per-file-ignores] From 181263e3b809293ce03971ffb7e350fee828b2fa Mon Sep 17 00:00:00 2001 From: florianj77 Date: Tue, 14 Mar 2023 10:34:19 +0100 Subject: [PATCH 18/22] test case, fixed problem with the same residue being called twice for the same update --- protex/residue.py | 30 +++++++++++++++++++++ protex/tests/test_update.py | 36 ++++++++++++++++--------- protex/testsystems.py | 52 ++++++++++++++++++------------------- protex/update.py | 8 +++--- 4 files changed, 83 insertions(+), 43 deletions(-) diff --git a/protex/residue.py b/protex/residue.py index 53c62313..ee09ef0d 100644 --- a/protex/residue.py +++ b/protex/residue.py @@ -1,10 +1,39 @@ from __future__ import annotations import itertools +import logging from collections import deque import numpy as np +logger = logging.getLogger(__name__) + + +def is_allowed_combination(residue1: Residue, atom_name1: str, residue2: Residue, atom_name2: str) -> bool: + """Check if the two residues are different residues and if the mode combination is allowed. + + Parameters + ---------- + residue1 : Residue + The first residue in the update + atom_name1 : str + The atom used of residue 1 + residue2 : Residue + the second residue in the update + atom_name2 : str + The atom used of residue 2 + + Returns + ------- + bool + True if the combination is allowed, false otherwise + """ + mode1 = residue1.get_mode_for(atom_name1) + mode2 = residue2.get_mode_for(atom_name2) + idx1 = residue1.residue.index + idx2 = residue2.residue.index + + return idx1 != idx2 and is_allowed_mode_combination(mode1, mode2) def is_allowed_mode_combination(mode1: str, mode2: str) -> bool: """Determine if the two modes are one acceptor and one donor. @@ -140,6 +169,7 @@ def alternativ_resname(self) -> str: The alternative name """ if self.used_atom is None: + logger.critical(f"{self.original_name=}, {self.current_name=}, {self.residue.index=}, {self.residue=}") raise RuntimeError("Currently no atom is selected that was used for the update. Determination of the alternative atom is not possible. Define self.used_atom first.") # check position in ordered names and then decide if go to left (= less H -> donated), or right ->more H current_pos = self.ordered_names.index(self.current_name) diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index 352882d7..86faee2b 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -2261,16 +2261,16 @@ def test_h2oac(): # get ionic liquid templates allowed_updates = {} # allowed updates according to simple protonation scheme - allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.26, "prob": 1} - allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.26, "prob": 1} - allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.26, "prob": 1} - allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.26, "prob": 1} + allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.18, "prob": 1} + allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.18, "prob": 1} + allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.18, "prob": 1} + allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.18, "prob": 1} # advanced - # allowed_updates[frozenset(["HOAC", "HOAC"])] = {"r_max": 0.16, "prob": 1} - # allowed_updates[frozenset(["OAC", "H2OAC"])] = {"r_max": 0.16, "prob": 1} - # allowed_updates[frozenset(["HOAC", "H2OAC"])] = {"r_max": 0.16, "prob": 1} - # allowed_updates[frozenset(["IM1", "H2OAC"])] = {"r_max": 0.16, "prob": 1} - # allowed_updates[frozenset(["IM1H", "HOAC"])] = {"r_max": 0.16, "prob": 1} + allowed_updates[frozenset(["HOAC", "HOAC"])] = {"r_max": 0.2, "prob": 1} #irreführend aber funktioniert, mit tuple probelm ordering + allowed_updates[frozenset(["OAC", "H2OAC"])] = {"r_max": 0.18, "prob": 1} + allowed_updates[frozenset(["HOAC", "H2OAC"])] = {"r_max": 0.28, "prob": 1} + allowed_updates[frozenset(["IM1", "H2OAC"])] = {"r_max": 0.24, "prob": 1} + allowed_updates[frozenset(["IM1H", "HOAC"])] = {"r_max": 0.24, "prob": 1} print(allowed_updates.keys()) templates = ProtexTemplates([IM1H_IM1, OAC_HOAC_H2OAC], (allowed_updates)) @@ -2293,9 +2293,21 @@ def test_h2oac(): ionic_liquid.simulation.step(1000) state = ionic_liquid.simulation.context.getState(getEnergy=True) print(state.getPotentialEnergy()) - state_update.update(2) - print(state_update) - + updates = state_update.update(2) + print(updates) + for possible_update in allowed_updates.keys(): + print(possible_update) + #check that we have at least one update of this kind + for res1, res2 in updates: + #attention: only valid since we have one update process + name1 = res1.original_name + name2 = res2.original_name + if frozenset([name1, name2]) == possible_update: + print("found") + #check changes + break + else: + pytest.fail(f"Did not find match for {name1},{name2}") @pytest.mark.skipif( os.getenv("CI") == "true", diff --git a/protex/testsystems.py b/protex/testsystems.py index 117766ae..d704b7a6 100644 --- a/protex/testsystems.py +++ b/protex/testsystems.py @@ -154,32 +154,32 @@ def setup_simulation( # f"{coll_freq=}, {drude_coll_freq=}" # ) # tested with 20, 40, 80, 100, 120, 140, 160: 20,40 bad; 80 - 120 good; 140, 160 crashed integrator.setMaxDrudeDistance(0.25 * angstroms) - #try: - platform = Platform.getPlatformByName("CUDA") - prop = dict(CudaPrecision="single") # default is single - logger.info("Using CUDA") - # prop = dict(CudaPrecision="double") - # Moved creating the simulation object inside the try...except block, because i.e. - # Error loading CUDA module: CUDA_ERROR_INVALID_PTX (218) - # message was only thrown during simulation creation not by specifying the platform - simulation = Simulation( - psf.topology, - system, - integrator, - platform=platform, - platformProperties=prop, - ) - # except OpenMMException as e: - # platform = Platform.getPlatformByName("CPU") - # prop = dict() - # logger.info("Using CPU") - # simulation = Simulation( - # psf.topology, - # system, - # integrator, - # platform=platform, - # platformProperties=prop, - # ) + try: + platform = Platform.getPlatformByName("CUDA") + prop = dict(CudaPrecision="single") # default is single + logger.info("Using CUDA") + # prop = dict(CudaPrecision="double") + # Moved creating the simulation object inside the try...except block, because i.e. + # Error loading CUDA module: CUDA_ERROR_INVALID_PTX (218) + # message was only thrown during simulation creation not by specifying the platform + simulation = Simulation( + psf.topology, + system, + integrator, + platform=platform, + platformProperties=prop, + ) + except OpenMMException: + platform = Platform.getPlatformByName("CPU") + prop = dict() + logger.info("Using CPU") + simulation = Simulation( + psf.topology, + system, + integrator, + platform=platform, + platformProperties=prop, + ) simulation.context.setPositions(crd.positions) # Try with positions from equilibrated system: diff --git a/protex/update.py b/protex/update.py index 2ad494cc..cc263ca5 100644 --- a/protex/update.py +++ b/protex/update.py @@ -15,7 +15,7 @@ except ImportError: from simtk.unit import nanometers -from protex.residue import Residue, is_allowed_mode_combination # , update_names +from protex.residue import Residue, is_allowed_combination from protex.system import ProtexSystem logger = logging.getLogger(__name__) @@ -691,7 +691,7 @@ def _update(self, candidates: list[tuple[Residue,Residue]], nr_of_steps: int) -> raise RuntimeError(f"Energy is {new_e}") self.ionic_liquid.simulation.step(1) - + for candidate in candidates: candidate1_residue, candidate2_residue = candidate #update the names @@ -972,14 +972,12 @@ def _rPBC( for candidate_idx1, candidate_idx2 in idx: residue1, atom_name1 = res_list[candidate_idx1] # atom_name is either the name or the equivalent_atom name - mode1 = residue1.get_mode_for(atom_name1) residue2, atom_name2 = res_list[candidate_idx2] - mode2 = residue2.get_mode_for(atom_name2) # is this combination allowed? if ( frozenset([residue1.current_name, residue2.current_name]) in self.ionic_liquid.templates.allowed_updates.keys() - ) and is_allowed_mode_combination(mode1, mode2): + ) and is_allowed_combination(residue1, atom_name1, residue2, atom_name2): r_max = self.ionic_liquid.templates.allowed_updates[ frozenset([residue1.current_name, residue2.current_name]) ]["r_max"] From 5bf4c0ff079e4e0d02ede79b41faf7afaabbb6e4 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 14 Mar 2023 09:35:19 +0000 Subject: [PATCH 19/22] =?UTF-8?q?=F0=9F=9B=A0=EF=B8=8F=20[pre-commit.ci]?= =?UTF-8?q?=20Auto=20format=20from=20pre-commit.com=20hooks?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- protex/update.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/protex/update.py b/protex/update.py index cc263ca5..8091925d 100644 --- a/protex/update.py +++ b/protex/update.py @@ -691,7 +691,7 @@ def _update(self, candidates: list[tuple[Residue,Residue]], nr_of_steps: int) -> raise RuntimeError(f"Energy is {new_e}") self.ionic_liquid.simulation.step(1) - + for candidate in candidates: candidate1_residue, candidate2_residue = candidate #update the names From d3fa6c9f1818a374809fb970c84f6d44460b77bf Mon Sep 17 00:00:00 2001 From: florianj77 Date: Tue, 14 Mar 2023 16:04:38 +0100 Subject: [PATCH 20/22] added test, option to write stateupdate print statements to file --- protex/tests/test_simulation.py | 96 +++++++++++++++++++++++++-------- protex/tests/test_update.py | 2 +- protex/update.py | 46 ++++++++++------ 3 files changed, 104 insertions(+), 40 deletions(-) diff --git a/protex/tests/test_simulation.py b/protex/tests/test_simulation.py index b9c8efec..301e71d7 100644 --- a/protex/tests/test_simulation.py +++ b/protex/tests/test_simulation.py @@ -9,6 +9,8 @@ from ..testsystems import ( IM1H_IM1, OAC_HOAC, + OAC_HOAC_H2OAC, + generate_h2oac_system, generate_im1h_oac_system, generate_small_box, ) @@ -161,26 +163,76 @@ def test_small_box(tmp_path): ionic_liquid.simulation.step(int(sim_steps - update_steps)) ionic_liquid.simulation.step(int(update_steps / 2)) +def test_h2oac(tmp_path): + LOGGER.setLevel(logging.CRITICAL) + of = open(F"{tmp_path}/statedata_h2oac.out", "w") + # obtain simulation object + simulation = generate_h2oac_system(use_plugin=True) + allowed_updates = {} + allowed_updates = {} + # allowed updates according to simple protonation scheme + allowed_updates[frozenset(["IM1H", "OAC"])] = {"r_max": 0.18, "prob": 1} + allowed_updates[frozenset(["IM1", "HOAC"])] = {"r_max": 0.18, "prob": 1} + allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.18, "prob": 1} + allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.18, "prob": 1} + # advanced + allowed_updates[frozenset(["HOAC", "HOAC"])] = {"r_max": 0.2, "prob": 1} #irreführend aber funktioniert, mit tuple probelm ordering #featurenotbug + allowed_updates[frozenset(["OAC", "H2OAC"])] = {"r_max": 0.18, "prob": 1} + allowed_updates[frozenset(["HOAC", "H2OAC"])] = {"r_max": 0.28, "prob": 1} + allowed_updates[frozenset(["IM1", "H2OAC"])] = {"r_max": 0.24, "prob": 1} + allowed_updates[frozenset(["IM1H", "HOAC"])] = {"r_max": 0.24, "prob": 1} + # get ionic liquid templates + templates = ProtexTemplates([OAC_HOAC_H2OAC, IM1H_IM1], (allowed_updates)) + # wrap system in IonicLiquidSystem + ionic_liquid = ProtexSystem(simulation, templates) + # initialize update method + update = NaiveMCUpdate(ionic_liquid, all_forces=True, include_equivalent_atom=True, reorient=True) + # initialize state update class + state_update = StateUpdate(update, file=of) + # ionic_liquid.simulation.minimizeEnergy(maxIterations=200) + # adding reporter + ionic_liquid.simulation.reporters.append( + DCDReporter(f"{tmp_path}/test_h2oac.dcd", 100) + ) + + ionic_liquid.simulation.reporters.append( + StateDataReporter( + of, + 100, + step=True, + potentialEnergy=True, + temperature=True, + time=True, + volume=True, + density=False, + ) + ) + ionic_liquid.simulation.reporters.append( + DrudeTemperatureReporter(f"{tmp_path}/drude_temp_h2oac.out", 100) + ) + + ionic_liquid.simulation.reporters.append( + EnergyReporter(f"{tmp_path}/energy_h2oac.out", 100) + ) + + charge_info = {"dcd_save_freq": 100} + charge_reporter = ChargeReporter( + f"{tmp_path}/charge_hoac.out", 100, ionic_liquid, header_data=charge_info + ) + ionic_liquid.simulation.reporters.append(charge_reporter) + + n_steps = 2 + update_steps = 2 + sim_steps = 1000 + LOGGER.debug( + f"Simulation {n_steps} proton transfers with {update_steps} update steps and {sim_steps} simulation steps." + ) + ionic_liquid.simulation.step(int(sim_steps - update_steps / 2)) + for step in range(1, n_steps+1): + LOGGER.debug(f"{step=}") + state_update.update(update_steps) + ionic_liquid.simulation.step(int(sim_steps - update_steps)) + ionic_liquid.simulation.step(int(update_steps / 2)) + + print(f"{tmp_path=}") -# def test_run_simulation(tmp_path): -# simulation = generate_im1h_oac_system() -# print("Minimizing...") -# simulation.minimizeEnergy(maxIterations=50) -# simulation.reporters.append(PDBReporter(f"{tmp_path}/output.pdb", 50)) -# simulation.reporters.append(DCDReporter(f"{tmp_path}/output.dcd", 50)) - -# simulation.reporters.append( -# StateDataReporter( -# stdout, -# 50, -# step=True, -# potentialEnergy=True, -# temperature=True, -# time=True, -# volume=True, -# density=False, -# ) -# ) -# print("Running dynmamics...") -# simulation.step(200) -# # If simulation aborts with Nan error, try smaller timestep (e.g. 0.0001 ps) and then extract new crd from dcd using "scripts/crdfromdcd.inp" diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index 86faee2b..d31eb9e1 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -2266,7 +2266,7 @@ def test_h2oac(): allowed_updates[frozenset(["IM1H", "IM1"])] = {"r_max": 0.18, "prob": 1} allowed_updates[frozenset(["HOAC", "OAC"])] = {"r_max": 0.18, "prob": 1} # advanced - allowed_updates[frozenset(["HOAC", "HOAC"])] = {"r_max": 0.2, "prob": 1} #irreführend aber funktioniert, mit tuple probelm ordering + allowed_updates[frozenset(["HOAC", "HOAC"])] = {"r_max": 0.2, "prob": 1} #irreführend aber funktioniert, mit tuple probelm ordering #featurenotbug allowed_updates[frozenset(["OAC", "H2OAC"])] = {"r_max": 0.18, "prob": 1} allowed_updates[frozenset(["HOAC", "H2OAC"])] = {"r_max": 0.28, "prob": 1} allowed_updates[frozenset(["IM1", "H2OAC"])] = {"r_max": 0.24, "prob": 1} diff --git a/protex/update.py b/protex/update.py index cc263ca5..abe1b9aa 100644 --- a/protex/update.py +++ b/protex/update.py @@ -4,6 +4,8 @@ import logging import pickle import random +import sys +import typing from abc import ABC, abstractmethod from collections import Counter, deque @@ -541,7 +543,7 @@ def _get_atom_name_of_alternativ_resname(self, acceptor): bonded_atoms_to_acceptor.append(bond.atom1.name) #now we hope, that the dummy atom name and the real atom name of the corresponding acceptor have the same name! for atom in acceptor.states[acceptor.alternativ_resname]["atoms"]: - print(atom) + #print(atom) if atom["name"] in bonded_atoms_to_acceptor: #we just use the first occuence, if there are more, well.. hopefully that does not happen atom_name_of_alternativ_resname = atom["name"] @@ -550,7 +552,7 @@ def _get_atom_name_of_alternativ_resname(self, acceptor): else: raise RuntimeError("Well that's bad... Contact the developer team or name the Dummy atom and correspoding real atom the same.") - def _update_drude_lp_positions(): + def _update_drude_lp_positions(self): raise NotImplementedError("This function is currently not implemented.") def _reorient_atoms(self, candidate: tuple[Residue, Residue], positions, positions_copy): @@ -569,22 +571,23 @@ def _reorient_atoms(self, candidate: tuple[Residue, Residue], positions, positio for residue in candidate: # if residue.used_equivalent_atom: if residue.used_equivalent_atom: + print(f"Used equivalent atom for {residue.current_name}:{residue.residue.index}") equivalent_name = residue.used_atom equivalent_idx = residue.get_idx_for_atom_name(equivalent_name) atom_name = residue.get_atom_name_from_equivalent_name(equivalent_name) atom_idx = residue.get_idx_for_atom_name(atom_name) pos_atom = positions_copy[atom_idx] - print(f"{pos_atom=}") + #print(f"{pos_atom=}") pos_equivalent = positions_copy[equivalent_idx] - print(f"{pos_equivalent=}") + #print(f"{pos_equivalent=}") positions[atom_idx] = pos_equivalent positions[equivalent_idx] = pos_atom - print( - f"setting position of {atom_name} to {positions[atom_idx]} and {equivalent_name} to {positions[equivalent_idx]}" - ) + # print( + # f"setting position of {atom_name} to {positions[atom_idx]} and {equivalent_name} to {positions[equivalent_idx]}" + # ) #maybe for later to not have to rely on the simulation.step() call to update drude and lp positions #self._update_drude_lp_positions() @@ -630,9 +633,9 @@ def _reorient_atoms(self, candidate: tuple[Residue, Residue], positions, positio # update position of the once-dummy H on the acceptor - original H line positions[idx_accepted_h] = pos_accepted_h - print( - f"donated H: {pos_donated_h}, acceptor atom: {pos_acceptor_atom}, H set to: {pos_accepted_h}" - ) + # print( + # f"donated H: {pos_donated_h}, acceptor atom: {pos_acceptor_atom}, H set to: {pos_accepted_h}" + # ) return positions @@ -734,11 +737,20 @@ def load(fname: str, updateMethod: Update) -> StateUpdate: state_update.update_trial = from_pickle[1] return state_update - def __init__(self, updateMethod: Update) -> None: + def __init__(self, updateMethod: Update, file: str | typing.IO = sys.stdout) -> None: self.updateMethod: Update = updateMethod self.ionic_liquid: ProtexSystem = self.updateMethod.ionic_liquid self.history: deque = deque(maxlen=10) self.update_trial: int = 0 + self._openedFile = isinstance(file, str) + if self._openedFile: + self._out = open(file, "w") + else: + self._out = file + + def __del__(self): + if self._openedFile: + self._out.close() def dump(self, fname: str) -> None: """Pickle the StateUpdate instance. @@ -822,7 +834,7 @@ def _print_start(self): ############################## ############################## """ - ) + ,file=self._out) # --- Nr of charged residues: --- # --- Nr of uncharged residues: --- @@ -831,7 +843,7 @@ def _print_stop(self): """ ############################## ############################## - """ + """, file=self._out ) def update(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: @@ -854,10 +866,10 @@ def update(self, nr_of_steps: int = 2) -> list[tuple[Residue, Residue]]: # propose the update candidates based on distances self._print_start() candidate_pairs = self._propose_candidate_pair(pos_list, res_list) - print(f"{len(candidate_pairs)=}") + print(f"{len(candidate_pairs)=}", file=self._out) if len(candidate_pairs) == 0: - print("No transfers this time") + print("No transfers this time", file=self._out) self.ionic_liquid.simulation.step( nr_of_steps ) # also do the simulation steps if no update occurs, to be consistent in simulation time @@ -1027,11 +1039,11 @@ def _rPBC( used_residues.append(residue2) proposed_candidate_pair_sets.append(set(proposed_candidate_pair)) print( - f"{residue1.current_name}:{residue1.residue.id}:{charge_candidate_idx1}-{residue2.current_name}:{residue2.residue.id}:{charge_candidate_idx2} pair accepted ..." + f"{residue1.current_name}:{residue1.residue.id}:{charge_candidate_idx1}-{residue2.current_name}:{residue2.residue.id}:{charge_candidate_idx2} pair accepted ...", file=self._out ) # residue.index 0-based through whole topology print( - f"UpdatePair:{residue1.current_name}:{residue1.residue.index}:{charge_candidate_idx1}:{residue2.current_name}:{residue2.residue.index}:{charge_candidate_idx2}" + f"UpdatePair:{residue1.current_name}:{residue1.residue.index}:{charge_candidate_idx1}:{residue2.current_name}:{residue2.residue.index}:{charge_candidate_idx2}", file=self._out ) # return proposed_candidate_pair if len(proposed_candidate_pair_sets) == 0: From 63bbd3d7ca513db268cd8c55dd31e31c617ea141 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 14 Mar 2023 15:05:17 +0000 Subject: [PATCH 21/22] =?UTF-8?q?=F0=9F=9B=A0=EF=B8=8F=20[pre-commit.ci]?= =?UTF-8?q?=20Auto=20format=20from=20pre-commit.com=20hooks?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- protex/tests/test_simulation.py | 3 +-- protex/update.py | 2 +- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/protex/tests/test_simulation.py b/protex/tests/test_simulation.py index 301e71d7..8f34ab2a 100644 --- a/protex/tests/test_simulation.py +++ b/protex/tests/test_simulation.py @@ -233,6 +233,5 @@ def test_h2oac(tmp_path): state_update.update(update_steps) ionic_liquid.simulation.step(int(sim_steps - update_steps)) ionic_liquid.simulation.step(int(update_steps / 2)) - - print(f"{tmp_path=}") + print(f"{tmp_path=}") diff --git a/protex/update.py b/protex/update.py index bb2bd29d..2a9d38e2 100644 --- a/protex/update.py +++ b/protex/update.py @@ -747,7 +747,7 @@ def __init__(self, updateMethod: Update, file: str | typing.IO = sys.stdout) -> self._out = open(file, "w") else: self._out = file - + def __del__(self): if self._openedFile: self._out.close() From 0f3b7361dd08d44ed4d9cc92c67842a4a6d02353 Mon Sep 17 00:00:00 2001 From: florianj77 Date: Thu, 16 Mar 2023 14:28:52 +0100 Subject: [PATCH 22/22] skipped gpu test --- protex/tests/test_simulation.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/protex/tests/test_simulation.py b/protex/tests/test_simulation.py index 8f34ab2a..a27e9b9a 100644 --- a/protex/tests/test_simulation.py +++ b/protex/tests/test_simulation.py @@ -163,6 +163,10 @@ def test_small_box(tmp_path): ionic_liquid.simulation.step(int(sim_steps - update_steps)) ionic_liquid.simulation.step(int(update_steps / 2)) +@pytest.mark.skipif( + os.getenv("CI") == "true", + reason="Skipping tests that cannot pass in github actions", +) def test_h2oac(tmp_path): LOGGER.setLevel(logging.CRITICAL) of = open(F"{tmp_path}/statedata_h2oac.out", "w")