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Commit 01a6ddd4 authored by Saurabh Belsare's avatar Saurabh Belsare
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Setting up the getLabFrameDipoleMoments in cuda

parent 07f6ba41
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plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
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...@@ -1779,16 +1779,16 @@ void CudaCalcAmoebaMultipoleForceKernel::getLabFramePermanentDipoles(ContextImpl ...@@ -1779,16 +1779,16 @@ void CudaCalcAmoebaMultipoleForceKernel::getLabFramePermanentDipoles(ContextImpl
dipoles.resize(numParticles); dipoles.resize(numParticles);
const vector<int>& order = cu.getAtomIndex(); const vector<int>& order = cu.getAtomIndex();
if (cu.getUseDoublePrecision()) { if (cu.getUseDoublePrecision()) {
vector<double> d; vector<double> labDipoleVec;
inducedDipole->download(d); labFrameDipoles->download(labDipoleVec);
for (int i = 0; i < numParticles; i++) for (int i = 0; i < numParticles; i++)
dipoles[order[i]] = Vec3(d[3*i], d[3*i+1], d[3*i+2]); dipoles[order[i]] = Vec3(labDipoleVec[3*i], labDipoleVec[3*i+1], labDipoleVec[3*i+2]);
} }
else { else {
vector<float> d; vector<float> labDipoleVec;
inducedDipole->download(d); labFrameDipoles->download(labDipoleVec);
for (int i = 0; i < numParticles; i++) for (int i = 0; i < numParticles; i++)
dipoles[order[i]] = Vec3(d[3*i], d[3*i+1], d[3*i+2]); dipoles[order[i]] = Vec3(labDipoleVec[3*i], labDipoleVec[3*i+1], labDipoleVec[3*i+2]);
} }
} }
......
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