Add an internal implementation of UFF - currently just bonds

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
OpenChemistry · Feb 5, 2025 · 86e36e2 · 86e36e2
1 parent 3ae0eec
commit 86e36e2
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Showing 7 changed files with 807 additions and 4 deletions.
diff --git a/avogadro/calc/CMakeLists.txt b/avogadro/calc/CMakeLists.txt
@@ -7,6 +7,8 @@ avogadro_headers(Calc
   energycalculator.h
   energymanager.h
   lennardjones.h
+  uff.h
+  uffdata.h
 )
 
 target_sources(Calc PRIVATE
@@ -16,6 +18,7 @@ target_sources(Calc PRIVATE
   energycalculator.cpp
   energymanager.cpp
   lennardjones.cpp
+  uff.cpp
 )
 
 avogadro_add_library(Calc)

diff --git a/avogadro/calc/energymanager.cpp b/avogadro/calc/energymanager.cpp
@@ -6,6 +6,7 @@
 #include "energymanager.h"
 #include "energycalculator.h"
 #include "lennardjones.h"
+#include "uff.h"
 
 namespace Avogadro::Calc {
 
@@ -92,6 +93,8 @@ EnergyManager::EnergyManager()
   // LJ is the fallback, since it can handle anything
   // (maybe not well, but it can handle it)
   addModel(new LennardJones);
+  // UFF is good for a wide range of molecules
+  addModel(new UFF);
 }
 
 EnergyManager::~EnergyManager()