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Commit 76bb1209 authored by Saurabh Belsare's avatar Saurabh Belsare
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Uncommented the labFrameDipoles function

parent d1b39bd8
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Showing with 25 additions and 25 deletions
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @ 76bb1209
...@@ -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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