Commit 3835b2c9 authored by Peter Eastman's avatar Peter Eastman
Browse files

Reverted previous incorrect checkin

parent fb770948
......@@ -1526,16 +1526,6 @@ double CudaCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bool in
if (48.033324*sqrt(max(total1, total2)/cu.getNumAtoms()) < inducedEpsilon)
break;
}
vector<double> d;
labFrameDipoles->download(d);
const vector<int> order = cu.getAtomIndex();
for (int i = 0; i < 10; i++)
printf("%d %d\n", i, order[i]);
vector<Vec3> dv(order.size());
for (int i = 0; i < dv.size(); i++)
dv[order[i]] = Vec3(d[3*i], d[3*i+1], d[3*i+2]);
for (int i = 0; i < 10; i++)
printf("c %d %g %g %g\n", i, dv[i][0], dv[i][1], dv[i][2]);
// Compute electrostatic force.
......
......@@ -1553,10 +1553,6 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateForceAndEnergy( const std::ve
setup( particlePositions, charges, dipoles, quadrupoles, tholes,
dampingFactors, polarity, axisTypes, multipoleAtomZs, multipoleAtomXs, multipoleAtomYs,
multipoleAtomCovalentInfo, particleData );
for (int i = 0; i < 10; i++)
printf("r %d %g %g %g\n", i, particleData[i].dipole[0], particleData[i].dipole[1], particleData[i].dipole[2]);
// for (int i = 0; i < 10; i++)
// printf("r %d %g %g %g\n", i, dipoles[3*i], dipoles[3*i+1], dipoles[3*i+2]);
std::vector<RealVec> torques;
initializeRealVecVector( torques );
......
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