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Commit d1b39bd8 authored by Saurabh Belsare's avatar Saurabh Belsare
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Commenting out Dipole Calculation

parent 881582c7
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Showing with 25 additions and 25 deletions
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @ d1b39bd8
......@@ -1819,31 +1819,31 @@ void AmoebaReferenceMultipoleForce::calculateInducedDipoles(const vector<RealVec
}
void AmoebaReferenceMultipoleForce::calculateLabFramePermanentDipoles(const vector<RealVec>& particlePositions,
const vector<RealOpenMM>& charges,
const vector<RealOpenMM>& dipoles,
const vector<RealOpenMM>& quadrupoles,
const vector<RealOpenMM>& tholes,
const vector<RealOpenMM>& dampingFactors,
const vector<RealOpenMM>& polarity,
const vector<int>& axisTypes,
const vector<int>& multipoleAtomZs,
const vector<int>& multipoleAtomXs,
const vector<int>& multipoleAtomYs,
const vector< vector< vector<int> > >& multipoleAtomCovalentInfo,
vector<RealVec>& outputRotatedPermanentDipoles) {
// setup, including calculating permanent dipoles
vector<MultipoleParticleData> particleData;
setup(particlePositions, charges, dipoles, quadrupoles, tholes,
dampingFactors, polarity, axisTypes, multipoleAtomZs, multipoleAtomXs, multipoleAtomYs,
multipoleAtomCovalentInfo, particleData);
for (int i = 0; i < _numParticles; i++)
{
_labFramePermanentDipole[i] = particleData[i].dipole;
}
outputRotatedPermanentDipoles = _labFramePermanentDipole;
}
//void AmoebaReferenceMultipoleForce::calculateLabFramePermanentDipoles(const vector<RealVec>& particlePositions,
// const vector<RealOpenMM>& charges,
// const vector<RealOpenMM>& dipoles,
// const vector<RealOpenMM>& quadrupoles,
// const vector<RealOpenMM>& tholes,
// const vector<RealOpenMM>& dampingFactors,
// const vector<RealOpenMM>& polarity,
// const vector<int>& axisTypes,
// const vector<int>& multipoleAtomZs,
// const vector<int>& multipoleAtomXs,
// const vector<int>& multipoleAtomYs,
// const vector< vector< vector<int> > >& multipoleAtomCovalentInfo,
// vector<RealVec>& outputRotatedPermanentDipoles) {
// // setup, including calculating permanent dipoles
//
// vector<MultipoleParticleData> particleData;
// setup(particlePositions, charges, dipoles, quadrupoles, tholes,
// dampingFactors, polarity, axisTypes, multipoleAtomZs, multipoleAtomXs, multipoleAtomYs,
// multipoleAtomCovalentInfo, particleData);
// for (int i = 0; i < _numParticles; i++)
// {
// _labFramePermanentDipole[i] = particleData[i].dipole;
// }
// outputRotatedPermanentDipoles = _labFramePermanentDipole;
//}
void AmoebaReferenceMultipoleForce::calculateAmoebaSystemMultipoleMoments(const vector<RealOpenMM>& masses,
const vector<RealVec>& particlePositions,
......
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