Commit d68ecd0f authored by peastman's avatar peastman
Browse files

Fixed bug in getInducedDipoles()

parent 2279888f
......@@ -1744,17 +1744,18 @@ void CudaCalcAmoebaMultipoleForceKernel::getInducedDipoles(ContextImpl& context,
ensureMultipolesValid(context);
int numParticles = cu.getNumAtoms();
dipoles.resize(numParticles);
const vector<int>& order = cu.getAtomIndex();
if (cu.getUseDoublePrecision()) {
vector<double> d;
inducedDipole->download(d);
for (int i = 0; i < numParticles; i++)
dipoles[i] = Vec3(d[3*i], d[3*i+1], d[3*i+2]);
dipoles[order[i]] = Vec3(d[3*i], d[3*i+1], d[3*i+2]);
}
else {
vector<float> d;
inducedDipole->download(d);
for (int i = 0; i < numParticles; i++)
dipoles[i] = Vec3(d[3*i], d[3*i+1], d[3*i+2]);
dipoles[order[i]] = Vec3(d[3*i], d[3*i+1], d[3*i+2]);
}
}
......
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