Commit 01a6ddd4 authored by Saurabh Belsare's avatar Saurabh Belsare
Browse files

Setting up the getLabFrameDipoleMoments in cuda

parent 07f6ba41
......@@ -1779,16 +1779,16 @@ void CudaCalcAmoebaMultipoleForceKernel::getLabFramePermanentDipoles(ContextImpl
dipoles.resize(numParticles);
const vector<int>& order = cu.getAtomIndex();
if (cu.getUseDoublePrecision()) {
vector<double> d;
inducedDipole->download(d);
vector<double> labDipoleVec;
labFrameDipoles->download(labDipoleVec);
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 {
vector<float> d;
inducedDipole->download(d);
vector<float> labDipoleVec;
labFrameDipoles->download(labDipoleVec);
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]);
}
}
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment