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Add an internal implementation of UFF #1963

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Add an internal implementation of UFF #1963

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86e36e2
Add an internal implementation of UFF - currently just bonds
ghutchis Feb 5, 2025
144427c
Add quadratic angle terms. Buggy.
ghutchis Feb 5, 2025
07be02a
Switch to numeric derivatives for now
ghutchis Feb 7, 2025
c5c211c
Implemented torsion and VdW energy terms
ghutchis Feb 9, 2025
b75c9ff
Add an out-of-plane angle energy for UFF
ghutchis Feb 10, 2025
0c60322
Use real UFF angle terms
ghutchis Feb 11, 2025
94c4693
Fixed up some atom typings
ghutchis Feb 15, 2025
34dc9c9
Update angle iterator to fix several bugs. Needs unit tests
ghutchis Feb 17, 2025
2dabadc
Fix (and simplify) dihedral iterator - needs unit tests
ghutchis Feb 17, 2025
671d346
Add back all the energy terms for further debugging
ghutchis Feb 17, 2025
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3 changes: 3 additions & 0 deletions avogadro/calc/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -7,6 +7,8 @@ avogadro_headers(Calc
energycalculator.h
energymanager.h
lennardjones.h
uff.h
uffdata.h
)

target_sources(Calc PRIVATE
Expand All @@ -16,6 +18,7 @@ target_sources(Calc PRIVATE
energycalculator.cpp
energymanager.cpp
lennardjones.cpp
uff.cpp
)

avogadro_add_library(Calc)
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3 changes: 3 additions & 0 deletions avogadro/calc/energymanager.cpp
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Expand Up @@ -6,6 +6,7 @@
#include "energymanager.h"
#include "energycalculator.h"
#include "lennardjones.h"
#include "uff.h"

namespace Avogadro::Calc {

Expand Down Expand Up @@ -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()
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