Commit 5aeef6df authored by Saurabh Belsare's avatar Saurabh Belsare
Browse files

Changed call to calculate lab frame permanent dipoles function

parent 560ef307
...@@ -722,7 +722,8 @@ void ReferenceCalcAmoebaMultipoleForceKernel::getLabFramePermanentDipoles(Contex ...@@ -722,7 +722,8 @@ void ReferenceCalcAmoebaMultipoleForceKernel::getLabFramePermanentDipoles(Contex
// Retrieve the permanent dipoles in the lab frame. // Retrieve the permanent dipoles in the lab frame.
vector<RealVec> labFramePermanentDipoles; vector<RealVec> labFramePermanentDipoles;
amoebaReferenceMultipoleForce->applyRotationMatrixPublic(particleData, multipoleAtomsXs, multipoleAtomsYs, multipoleAtomsZs, axisTypes); amoebaReferenceMultipoleForce->calculateLabFramePermanentDipoles(posData, charges, dipoles, quadrupoles, tholes,
dampingFactors, polarity, axisTypes, multipoleAtomsZs, multipoleAtomsXs, multipoleAtomsYs, multipoleAtomCovalentInfo, labFramePermanentDipoles);
for (int i = 0; i < numParticles; i++) for (int i = 0; i < numParticles; i++)
outputDipoles[i] = labFramePermanentDipoles[i]; outputDipoles[i] = labFramePermanentDipoles[i];
delete amoebaReferenceMultipoleForce; delete amoebaReferenceMultipoleForce;
......
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