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tsoc
openmm
Commits
07f6ba41
"platforms/common/src/ExpressionUtilities.cpp" did not exist on "d314e695a83252ff6cbfe07a4b25f446caae33a6"
Commit
07f6ba41
authored
Jan 26, 2016
by
Saurabh Belsare
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Reference Debugging complete
parent
72cec7eb
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
...ence/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @
07f6ba41
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@@ -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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