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h3-refine_NoSpherA2-Properties.htm
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<!-- #include tool-h3 gui\blocks\tool-h3.htm;image=#image;colspan=1;1; -->
<tr ALIGN='left' NAME='SNUM_REFINEMENT_NSFF' width='100%'>
<!-- #include tool-help-first-column gui\blocks\tool-help-first-column.htm;help_ext=NoSpherA2 Properties;1; -->
<!-- #include row_table_on gui\blocks\row_table_on.htm;1; -->
<!-- #ignoreif not spy.NoSpherA2.check_for_matching_wfn()
<td width="13%" align='left'>
<b>CPUs</b>
</td>
<td width="9%" align='center'>
$+
html.Snippet("gui/snippets/input-combo",
"name=NoSpherA2_cpus@refine",
"items=spy.NoSpherA2.getCPUListStr()",
"value=spy.GetParam('snum.NoSpherA2.ncpus')",
"onchange=spy.SetParam('snum.NoSpherA2.ncpus', html.GetValue('~name~'))>>html.Update()")
$-
</td>
$+
html.Snippet("gui/snippets/input-checkbox-td",
"name=Lap",
"label=Lap",
"checked=spy.GetParam('snum.NoSpherA2.Property_Lap')",
"oncheck=spy.SetParam('snum.NoSpherA2.Property_Lap','True')",
"bgcolor=GetVar(HtmlTableRowBgColour)",
"td1=<td align='center'>",
"onuncheck=spy.SetParam('snum.NoSpherA2.Property_Lap','False')"
)
$-
$+
html.Snippet("gui/snippets/input-checkbox-td",
"name=ELI",
"label=ELI",
"checked=spy.GetParam('snum.NoSpherA2.Property_Eli')",
"oncheck=spy.SetParam('snum.NoSpherA2.Property_Eli','True')",
"bgcolor=GetVar(HtmlTableRowBgColour)",
"td1=<td align='center'>",
"onuncheck=spy.SetParam('snum.NoSpherA2.Property_Eli','False')"
)
$-
$+
html.Snippet("gui/snippets/input-checkbox-td",
"name=ELF",
"label=ELF",
"checked=spy.GetParam('snum.NoSpherA2.Property_Elf')",
"oncheck=spy.SetParam('snum.NoSpherA2.Property_Elf','True')",
"bgcolor=GetVar(HtmlTableRowBgColour)",
"td1=<td align='center'>",
"onuncheck=spy.SetParam('snum.NoSpherA2.Property_Elf','False')"
)
$-
$+
html.Snippet("gui/snippets/input-checkbox-td",
"name=NCI",
"label=NCI",
"checked=spy.GetParam('snum.NoSpherA2.Property_RDG')",
"oncheck=spy.SetParam('snum.NoSpherA2.Property_RDG','True')",
"bgcolor=GetVar(HtmlTableRowBgColour)",
"td1=<td align='center'>",
"onuncheck=spy.SetParam('snum.NoSpherA2.Property_RDG','False')"
)
$-
$+
html.Snippet("gui/snippets/input-checkbox-td",
"name=DEF",
"label=DEF",
"checked=spy.GetParam('snum.NoSpherA2.Property_DEF')",
"oncheck=spy.SetParam('snum.NoSpherA2.Property_DEF','True')",
"bgcolor=GetVar(HtmlTableRowBgColour)",
"td1=<td align='center'>",
"onuncheck=spy.SetParam('snum.NoSpherA2.Property_DEF','False')"
)
$-
$+
html.Snippet("gui/snippets/input-checkbox-td",
"name=ESP",
"label=ESP",
"checked=spy.GetParam('snum.NoSpherA2.Property_ESP')",
"oncheck=spy.SetParam('snum.NoSpherA2.Property_ESP','True')",
"bgcolor=GetVar(HtmlTableRowBgColour)",
"td1=<td align='center'>",
"onuncheck=spy.SetParam('snum.NoSpherA2.Property_ESP','False')"
)
$-
<td width="20%" align='center'><font color='red'><b> Attention, ESP is slow!</b></font></td>
<!-- #include row_table_off gui\blocks\row_table_off.htm;1; -->
<tr ALIGN='left' NAME='SNUM_REFINEMENT_NSFF' width='100%'>
<!-- #include tool-help-first-column gui\blocks\tool-first-column.htm;help_ext=NoSpherA2 Properties;1; -->
<!-- #include row_table_on gui\blocks\row_table_on.htm;1; -->
$+
html.Snippet("gui/snippets/input-checkbox-td",
"name=MO",
"label=MO",
"checked=spy.GetParam('snum.NoSpherA2.Property_MO')",
"oncheck=spy.SetParam('snum.NoSpherA2.Property_MO','True')>>html.Update()",
"bgcolor=GetVar(HtmlTableRowBgColour)",
"td1=<td align='center'>",
"onuncheck=spy.SetParam('snum.NoSpherA2.Property_MO','False')>>html.Update()"
)
$-
<!-- #ignoreif not spy.GetParam(snum.NoSpherA2.Property_MO)
<td width="13%" align='left'>
<b>MO #</b>
</td>
<td width='5%'>
<input
type='spin',
width='50',
height="17"
bgcolor="spy.GetParam(gui.html.input_bg_colour)"
min='1'
max='$spy.NoSpherA2.get_nmo()',
name='Set_MO',
value='$spy.GetParam(snum.NoSpherA2.Property_MO_number)',
onchange="spy.SetParam(snum.NoSpherA2.Property_MO_number,html.GetValue(~name~))",
>
</td>
$+
html.Snippet("gui/snippets/input-checkbox-td",
"name=All MOs",
"label=All MOs",
"checked=spy.GetParam('snum.NoSpherA2.Property_all_MOs')",
"oncheck=spy.SetParam('snum.NoSpherA2.Property_all_MOs','True')",
"bgcolor=GetVar(HtmlTableRowBgColour)",
"td1=<td align='center' width = '12%'>",
"onuncheck=spy.SetParam('snum.NoSpherA2.Property_all_MOs','False')"
)
$-
#ignoreif -->
<!-- #ignoreif spy.GetParam(snum.NoSpherA2.Property_MO)
<td width=30%> </td>
#ignoreif -->
$+
html.Snippet("gui/snippets/input-checkbox-td",
"name=HDEF",
"label=HDEF",
"checked=spy.GetParam('snum.NoSpherA2.Property_ATOM')",
"oncheck=spy.SetParam('snum.NoSpherA2.Property_ATOM','True') >> html.Update()",
"bgcolor=GetVar(HtmlTableRowBgColour)",
"td1=<td align='center'>",
"onuncheck=spy.SetParam('snum.NoSpherA2.Property_ATOM','False') >> html.Update()"
)
$-
<!-- #ignoreif not spy.GetParam(snum.NoSpherA2.Property_ATOM)
<td width="13%" align='left'>
<b>ATOM #</b>
</td>
<td width='5%'>
<input
type='spin',
width='50',
height="17"
bgcolor="spy.GetParam(gui.html.input_bg_colour)"
min='1'
max='$spy.NoSpherA2.get_ncen()',
name='Set_ATOM',
value='$spy.GetParam(snum.NoSpherA2.Property_ATOM_number)',
onchange="spy.SetParam(snum.NoSpherA2.Property_ATOM_number,html.GetValue(~name~))",
>
</td>
#ignoreif -->
<!-- #include row_table_off gui\blocks\row_table_off.htm;1; -->
<tr ALIGN='left' NAME='SNUM_REFINEMENT_NSFF' width='100%'>
<!-- #include tool-help-first-column gui\blocks\tool-first-column.htm;help_ext=NoSpherA2 Properties;1; -->
<!-- #include row_table_on gui\blocks\row_table_on.htm;1; -->
<td width="13%" align="left"> <b>Radius /Å</b></td>
<td width="9%" align='center'>
$+
html.Snippet("gui/snippets/input-text",
"name=SET_SNUM_CUBE_RADIUS_NoSpherA2",
"value=spy.GetParam('snum.NoSpherA2.map_radius')",
"onchange=spy.SetParam('snum.NoSpherA2.map_radius',html.GetValue(~name~))",
"onchangealways=True",
)
$-
</td>
<td width='1%'> </td>
$+
html.Snippet("gui/snippets/gui-link-button",
"value=Calculate",
"onclick=spy.NoSpherA2.calculate_cubes()",
"bgcolor=GetVar(HtmlTableRowBgColour)",
"td1=<td width='15%'>",
)
$-
#ignoreif -->
<!-- #ignoreif spy.NoSpherA2.check_for_matching_wfn()
<!-- #ignoreif strcmp(spy.GetParam('snum.NoSpherA2.source'),'DISCAMB')
<td width="50%" align="center"><b>No .wfn found!</b> (run NoSpherA2 maybe?)</td>
#ignoreif -->
<!-- #ignoreif not strcmp(spy.GetParam('snum.NoSpherA2.source'),'DISCAMB')
<td width="50%" align="center">Wavefunction properties not accessible</td>
#ignoreif -->
#ignoreif -->
<td width="10%" align="center"> <b>Res /Å</b></td>
<td width="10%" align='center'>
$+
html.Snippet("gui/snippets/input-text",
"name=SET_SNUM_CUBE_RESOLUTION_NoSpherA2",
"value=spy.GetParam('snum.NoSpherA2.map_resolution')",
"onchange=spy.SetParam('snum.NoSpherA2.map_resolution',html.GetValue(~name~))>>spy.SetParam('snum.map.resolution',html.GetValue(~name~))",
"onchangealways=True",
)
$-
</td>
<td align='center' width="10%"><b>Plot</b></td>
<td width="21%">
$+
html.Snippet("gui/snippets/input-combo",
"name=SET_SNUM_NoSpherA2_MAP_TYPE",
"items=spy.NoSpherA2.get_map_types()",
"value=spy.GetParam('snum.NoSpherA2.map_type')",
"onchange=spy.SetParam('snum.NoSpherA2.map_type',html.GetValue('~name~')) >> spy.NoSpherA2.change_map() >> html.Update()",
"onchangealways=True",
)
$-
</td>
<!-- #include row_table_off gui\blocks\row_table_off.htm;1; -->
<tr ALIGN='left' NAME='SNUM_REFINEMENT_NSFF' width='100%'>
<!-- #include tool-help-first-column gui\blocks\tool-first-column.htm;help_ext=NoSpherA2 Properties;1; -->
<!-- #include row_table_on gui\blocks\row_table_on.htm;1; -->
<td width="15%" align="left"><b>Color Scale (Min/Max)</b></td>
<!-- #ignoreif not spy.NoSpherA2.is_colored()
<td width="10%" align='center'>
$+
html.Snippet("gui/snippets/input-text",
"name=SET_SNUM_CUBE_SCALE_MIN",
"value=spy.GetParam('snum.NoSpherA2.map_scale_min')",
"onchange=spy.SetParam('snum.NoSpherA2.map_scale_min',html.GetValue(~name~))",
"onchangealways=True",
)
$-
</td>
<td width="2%" align="center"><b>-</b></td>
<td width="10%" align='center'>
$+
html.Snippet("gui/snippets/input-text",
"name=SET_SNUM_CUBE_SCALE_MAX",
"value=spy.GetParam('snum.NoSpherA2.map_scale_max')",
"onchange=spy.SetParam('snum.NoSpherA2.map_scale_max',html.GetValue(~name~))",
"onchangealways=True",
"onleave=spy.NoSpherA2.change_map()",
)
$-
</td>
<td width="22%" align="center"><b>Color Scheme</b></td>
<td width="17%">
$+
html.Snippet("gui/snippets/input-combo",
"name=SET_SNUM_NoSpherA2_MAP_SCALE_NAME",
"items=BWR;BGR;RWB;RGB;",
"value=spy.GetParam('snum.NoSpherA2.map_scale_name')",
"onchange=spy.SetParam('snum.NoSpherA2.map_scale_name',html.GetValue('~name~')) >> spy.NoSpherA2.change_map()",
"onchangealways=True",
)
$-
</td>
#ignoreif -->
<!-- #ignoreif spy.NoSpherA2.is_colored()
<td width='61%' align='center'>No Coloured Map selected</td>
#ignoreif -->
<!-- #ignoreif strcmp(xgrid.Visible(), false)
$+
html.Snippet("gui/snippets/gui-link-button",
"value='Disable Map'",
"onclick=xgrid.Visible(False) >> html.Update()",
"bgcolor=\$GetVar(HtmlTableRowBgColour)",
)
$-
#ignoreif -->
<!-- #ignoreif strcmp(xgrid.Visible(), true)
<td width='20%'> </td>
#ignoreif -->
<!-- #include row_table_off gui\blocks\row_table_off.htm;1; -->
<!-- #ignoreif strcmp(xgrid.Visible(), false)
<tr ALIGN='left' NAME='SNUM_REFINEMENT_NSFF' width='100%'>
<!-- #include tool-help-first-column gui\blocks\tool-first-column.htm;help_ext=map-header;1; -->
<!-- #include row_table_on gui\blocks\row_table_on.htm;1; -->
<td width='13%'><b>View</b></td>
<td width='21%'>
$+
html.Snippet("gui/snippets/input-combo",
"name=SET_SNUM_XGRID_VIEW_#suffix",
"items=plane;contour+plane;surface;wire;points",
"value=spy.GetParam(snum.xgrid.view)",
"onchange=spy.SetParam(snum.xgrid.view,html.GetValue(~name~)) >> spy.gui.maps.SetXgridView() >> html.Update()",
"onchangealways=True",
)
$-
</td>
<!-- #ignoreif not strcmp(spy.GetParam(snum.xgrid.view), points)
<td width='5%'>
<input
type='spin',
width='50',
height="17"
bgcolor="spy.GetParam(gui.html.input_bg_colour)"
min='1'
name='SET_POINTSIZE',
value='$spy.GetParam(snum.NoSpherA2.gl_pointsize)',
onchange="spy.SetParam(snum.NoSpherA2.gl_pointsize,html.GetValue(~name~))>>spy.NoSpherA2.change_pointsize()"
>
</td>
<!-- #ignoreif strcmp(xgrid.Visible(), false)
<td width='16%' align='center'>
min:
<b>
\$spy.SetParam('snum.NoSpherA2.map_min',$spy.gui.maps.Round(xgrid.GetMin(),2))
</b>
</td>
<td width='18%' align='center'>
max:
<b>
\$spy.SetParam('snum.NoSpherA2.map_max',$spy.gui.maps.Round(xgrid.GetMax(),2))
</b>
</td>
#ignoreif -->
#ignoreif -->
<!-- #ignoreif strcmp(spy.GetParam(snum.xgrid.view), points)
<!-- #ignoreif strcmp(xgrid.Visible(), false)
<td width='23%' align='center'>
min:
<b>
\$spy.SetParam('snum.NoSpherA2.map_min',$spy.gui.maps.Round(xgrid.GetMin(),2))
</b>
</td>
<td width='23%' align='center'>
max:
<b>
\$spy.SetParam('snum.NoSpherA2.map_max',$spy.gui.maps.Round(xgrid.GetMax(),2))
</b>
</td>
#ignoreif -->
#ignoreif -->
<!-- #ignoreif strcmp(xgrid.Visible(), true)
<td width='45%'>
<b>
No map loaded!
</b>
</td>
#ignoreif -->
$+
html.Snippet("gui/snippets/gui-link-button",
"value=Edit Style",
"onclick=editmaterial XGrid",
"bgcolor=\$GetVar(HtmlTableRowBgColour)",
)
$-
<!-- #include row_table_off gui\blocks\row_table_off.htm;1; -->
<!-- #ignoreif or(strcmp(xgrid.RenderMode(),'contour'),strcmp(xgrid.RenderMode(),'contour+plane'),strcmp(xgrid.RenderMode(),'plane'))
<tr ALIGN='left' NAME='SNUM_REFINEMENT_NSFF' width='100%'>
<!-- #include tool-help-first-column gui\blocks\tool-first-column.htm;name='MAP_3D';help_ext=map-3D;1; -->
<!-- #include row_table_on gui\blocks\row_table_on.htm;1; -->
<td width="10%"><b>Level</b></td>
<!-- #ignoreif not spy.NoSpherA2.is_colored()
<td witdh="83%" align='center'>
<input
align="right"
type="slider"
name="SNUM_XGRID_SCALE_SLIDE"
width="100%"
height="18"
value="math.eval(spy.GetParam(snum.xgrid.scale)*$GetVar(map_slider_scale))"
bgcolor="$GetVar(HtmlTableFirstcolColour)"
fgcolor="$GetVar(HtmlFontColour)"
min="0"
max="100"
onchange="spy.SetParam(snum.xgrid.scale,math.eval(html.GetValue(SNUM_XGRID_SCALE_SLIDE))/100)
>>html.SetValue(SNUM_XGRID_SCALE_VALUE,math.eval(spy.GetParam(snum.xgrid.scale)))
>>xgrid.scale(math.eval(html.GetValue(SNUM_XGRID_SCALE_SLIDE)/100))"
>
</td>
<td width="9%">
<input
type="text"
name="SNUM_XGRID_SCALE_VALUE"
width="100%"
height="18"
bgcolor="$GetVar(HtmlInputBgColour)"
fgcolor="$GetVar(HtmlFontColour)"
value="spy.GetParam(snum.xgrid.scale)"
onreturn="xgrid.scale(math.eval(html.GetValue(~name~))) >> spy.SetParam(snum.xgrid.scale,html.GetValue(SNUM_XGRID_SCALE_VALUE)*100)"
>
</td>
#ignoreif -->
<!-- #ignoreif spy.NoSpherA2.is_colored()
$+
html.Snippet("gui/snippets/input-slider",
"param=snum.xgrid.scale",
"name=SNUM_XGRID_SCALE",
"min=\$GetVar(map_min)",
"max=\$GetVar(map_max)",
"scale=\$GetVar(map_slider_scale)",
"bgcolor=\$GetVar(HtmlTableFirstcolColour)",
"cmd=xgrid.scale(math.eval(html.GetValue(SNUM_XGRID_SCALE_VALUE)*-1))",
"td1=<td width='43%'>",
"invert=-1",
"swidth=90"
)
$-
#ignoreif -->
<!-- #include row_table_off gui\blocks\row_table_off.htm;1; -->
#ignoreif -->
<!-- #ignoreif not(or(strcmp(xgrid.RenderMode(),'contour+plane'),strcmp(xgrid.RenderMode(),'plane')))
<tr ALIGN='left' NAME='SNUM_REFINEMENT_NSFF' width='100%'>
<!-- #include tool-help-first-column gui\blocks\tool-first-column.htm;name='2D_MAP_CONTPURS';help_ext=2D-Map-Contours;1 -->
<!-- #include row_table_on gui\blocks\row_table_on.htm;1; -->
<td width='10%' align='left'><b>Colours</b></td>
<td width='10%'>
$+
html.Snippet("gui/snippets/input-combo",
"name=SET_SNUM_XGRID_HEAT_COLOURS#suffix",
"items=2;3;5;7",
"value=spy.GetParam(snum.xgrid.heat_colours)",
"onchange=spy.SetParam(snum.xgrid.heat_colours,html.GetValue(~name~)) >> spy.gui.maps.SetXgridView() >> html.Update()",
"onchangealways=True",
)
$-
</td>
<td width="15%" align='center'><b>Contours</b></td>
$+
html.Snippet("gui/snippets/input-slider",
"param=snum.xgrid.contours",
"name=SNUM_XGRID_CONTOUR",
"min=3",
"max=30",
"scale=1",
"bgcolor=\$GetVar(HtmlTableFirstcolColour)",
"cmd=xgrid.Contours(html.GetValue(SNUM_XGRID_CONTOUR_VALUE))",
)
$-
<!-- #include row_table_off gui\blocks\row_table_off.htm;1; -->
<tr ALIGN='left' NAME='SNUM_REFINEMENT_NSFF' width='100%'>
<!-- #include tool-help-first-column gui\blocks\tool-first-column.htm;name='2D_MAP_CONTPURS';help_ext=2D-Map-Contours;1 -->
<!-- #include row_table_on gui\blocks\row_table_on.htm;1; -->
<td width="35%" align='left'><b>Map Scale</b></td>
$+
html.Snippet(GetVar(default_link),
"value=Automatic",
"onclick=xgrid.fix 1 0>>html.SetValue(SNUM_XGRID_STEP_VALUE,0) >> html.SetValue(SNUM_XGRID_STEP_SLIDE,0) >> html.SetValue(SNUM_XGRID_FIX,0)",
)
$-
$+
html.Snippet(GetVar(default_link),
"value=Static",
"onclick=spy.gui.maps.get_best_contour_maps()",
)
$-
<!-- #include row_table_off gui\blocks\row_table_off.htm;1; -->
<tr ALIGN='left' NAME='SNUM_REFINEMENT_NSFF' width='100%'>
<!-- #include tool-help-first-column gui\blocks\tool-first-column.htm;name='2D_MAP_CONTPURS';help_ext=2D-Map-Contours;1 -->
<!-- #include row_table_on gui\blocks\row_table_on.htm;1; -->
<td width="10%" align='left'><b>Min.</b></td>
$+
html.Snippet("gui/snippets/input-slider",
"param=snum.xgrid.fix",
"name=SNUM_XGRID_FIX",
"min=-40",
"max=40",
"scale=4",
"bgcolor=\$GetVar(HtmlTableFirstcolColour)",
"cmd=xgrid.fix(html.GetValue(SNUM_XGRID_FIX_VALUE),html.GetValue(SNUM_XGRID_STEP_VALUE))",
"td1=<td width='40%'>",
"swidth=75"
)
$-
<td width="14%" align='center'><b>Step</b></td>
$+
html.Snippet("gui/snippets/input-slider",
"param=snum.xgrid.step",
"name=SNUM_XGRID_STEP",
"min=1",
"max=25",
"scale=50",
"bgcolor=\$GetVar(HtmlTableFirstcolColour)",
"cmd=xgrid.fix(html.GetValue(SNUM_XGRID_FIX_VALUE),html.GetValue(SNUM_XGRID_STEP_VALUE))",
"td1=<td width='30%'>",
"swidth=75"
)
$-
<!-- #include row_table_off gui\blocks\row_table_off.htm;1; -->
<tr ALIGN='left' NAME='SNUM_REFINEMENT_NSFF' width='100%'>
<!-- #include tool-help-first-column gui\blocks\tool-first-column.htm;name='2D_MAP_DEPTH';help_ext=2D-Map-Position-and-Size;1 -->
<!-- #include row_table_on gui\blocks\row_table_on.htm;1; -->
$+
html.Snippet(GetVar(default_link),
"value=Depth",
"onclick=mpln -n>>selback>>mpln",
"td1=<td width='10%'>",
)
$-
$+
html.Snippet("gui/snippets/input-slider",
"param=snum.xgrid.depth",
"name=SNUM_XGRID_DEPTH",
"min=\$math.eval(-2.5/gl.CalcZoom())",
"max=\$math.eval(2.5/gl.CalcZoom())",
"bgcolor=\$GetVar(HtmlTableFirstcolColour)",
"cmd=xgrid.Depth(html.GetValue(SNUM_XGRID_DEPTH_VALUE))",
"td1=<td width='90%'>",
"scale=1",
"swidth=92"
)
$-
<!-- #include row_table_off gui\blocks\row_table_off.htm;1; -->
<tr ALIGN='left' NAME='SNUM_REFINEMENT_NSFF' width='100%'>
<!-- #include tool-help-first-column gui\blocks\tool-first-column.htm;name='2D_MAP_DEPTH';help_ext=2D-Map-Position-and-Size;1 -->
<!-- #include row_table_on gui\blocks\row_table_on.htm;1; -->
<td width="10%"><b>Size</b></td>
$+
html.Snippet("gui/snippets/input-slider",
"param=snum.xgrid.size",
"name=SNUM_XGRID_SIZE",
"min=1",
"max=50",
"bgcolor=\$GetVar(HtmlTableFirstcolColour)",
"cmd=xgrid.Size(html.GetValue(SNUM_XGRID_SIZE_VALUE))",
"td1=<td width='90%'>",
"scale=1",
"swidth=92"
)
$-
<!-- #include row_table_off gui\blocks\row_table_off.htm;1; -->
#ignoreif -->
#ignoreif -->