Commit 07f6ba41 authored by Saurabh Belsare's avatar Saurabh Belsare
Browse files

Reference Debugging complete

parent 72cec7eb
...@@ -1838,19 +1838,11 @@ void AmoebaReferenceMultipoleForce::calculateLabFramePermanentDipoles(const vect ...@@ -1838,19 +1838,11 @@ void AmoebaReferenceMultipoleForce::calculateLabFramePermanentDipoles(const vect
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);
cout << "This is a dipole test uniqueString number of particles" << _numParticles << endl;
cout << "This is a dipole test uniqueString size of Particle Data" << particleData.size() << endl;
outputRotatedPermanentDipoles.resize(_numParticles); outputRotatedPermanentDipoles.resize(_numParticles);
for (int i = 0; i < _numParticles; i++) for (int i = 0; i < _numParticles; i++)
{ {
cout << "This is a dipole test uniqueString dipole moment i = " << i << " in x beforeAssign = " << particleData[i].dipole[0] << endl;
outputRotatedPermanentDipoles[i] = particleData[i].dipole; outputRotatedPermanentDipoles[i] = particleData[i].dipole;
// _labFramePermanentDipole[i] = particleData[i].dipole;
cout << "This is a dipole test uniqueString dipole moment i = " << i << " in x = " << particleData[i].dipole[0] << endl;
cout << "This is a dipole test uniqueString dipole moment i = " << i << " in y = " << particleData[i].dipole[1] << endl;
cout << "This is a dipole test uniqueString dipole moment i = " << i << " in z = " << particleData[i].dipole[2] << endl;
} }
// outputRotatedPermanentDipoles = _labFramePermanentDipole;
} }
void AmoebaReferenceMultipoleForce::calculateAmoebaSystemMultipoleMoments(const vector<RealOpenMM>& masses, void AmoebaReferenceMultipoleForce::calculateAmoebaSystemMultipoleMoments(const vector<RealOpenMM>& masses,
......
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