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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
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...@@ -1819,31 +1819,31 @@ void AmoebaReferenceMultipoleForce::calculateInducedDipoles(const vector<RealVec ...@@ -1819,31 +1819,31 @@ void AmoebaReferenceMultipoleForce::calculateInducedDipoles(const vector<RealVec
} }
void AmoebaReferenceMultipoleForce::calculateLabFramePermanentDipoles(const vector<RealVec>& particlePositions, //void AmoebaReferenceMultipoleForce::calculateLabFramePermanentDipoles(const vector<RealVec>& particlePositions,
const vector<RealOpenMM>& charges, // const vector<RealOpenMM>& charges,
const vector<RealOpenMM>& dipoles, // const vector<RealOpenMM>& dipoles,
const vector<RealOpenMM>& quadrupoles, // const vector<RealOpenMM>& quadrupoles,
const vector<RealOpenMM>& tholes, // const vector<RealOpenMM>& tholes,
const vector<RealOpenMM>& dampingFactors, // const vector<RealOpenMM>& dampingFactors,
const vector<RealOpenMM>& polarity, // const vector<RealOpenMM>& polarity,
const vector<int>& axisTypes, // const vector<int>& axisTypes,
const vector<int>& multipoleAtomZs, // const vector<int>& multipoleAtomZs,
const vector<int>& multipoleAtomXs, // const vector<int>& multipoleAtomXs,
const vector<int>& multipoleAtomYs, // const vector<int>& multipoleAtomYs,
const vector< vector< vector<int> > >& multipoleAtomCovalentInfo, // const vector< vector< vector<int> > >& multipoleAtomCovalentInfo,
vector<RealVec>& outputRotatedPermanentDipoles) { // vector<RealVec>& outputRotatedPermanentDipoles) {
// setup, including calculating permanent dipoles // // setup, including calculating permanent dipoles
//
vector<MultipoleParticleData> particleData; // vector<MultipoleParticleData> particleData;
setup(particlePositions, charges, dipoles, quadrupoles, tholes, // setup(particlePositions, charges, dipoles, quadrupoles, tholes,
dampingFactors, polarity, axisTypes, multipoleAtomZs, multipoleAtomXs, multipoleAtomYs, // dampingFactors, polarity, axisTypes, multipoleAtomZs, multipoleAtomXs, multipoleAtomYs,
multipoleAtomCovalentInfo, particleData); // multipoleAtomCovalentInfo, particleData);
for (int i = 0; i < _numParticles; i++) // for (int i = 0; i < _numParticles; i++)
{ // {
_labFramePermanentDipole[i] = particleData[i].dipole; // _labFramePermanentDipole[i] = particleData[i].dipole;
} // }
outputRotatedPermanentDipoles = _labFramePermanentDipole; // outputRotatedPermanentDipoles = _labFramePermanentDipole;
} //}
void AmoebaReferenceMultipoleForce::calculateAmoebaSystemMultipoleMoments(const vector<RealOpenMM>& masses, void AmoebaReferenceMultipoleForce::calculateAmoebaSystemMultipoleMoments(const vector<RealOpenMM>& masses,
const vector<RealVec>& particlePositions, const vector<RealVec>& particlePositions,
......
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