Commit b920a178 authored by Peter Eastman's avatar Peter Eastman
Browse files

Modified Cuda and reference platforms to recalculate Born radii every step

parent 806232c3
......@@ -48,6 +48,7 @@ using namespace std;
static void calcForces(OpenMMContextImpl& context, CudaPlatform::PlatformData& data) {
_gpuContext* gpu = data.gpu;
if (data.useOBC) {
gpu->bRecalculateBornRadii = true;
kCalculateCDLJObcGbsaForces1(gpu);
kReduceObcGbsaBornForces(gpu);
kCalculateObcGbsaForces2(gpu);
......
......@@ -418,7 +418,7 @@ void ReferenceCalcGBSAOBCForceKernel::initialize(const System& system, const GBS
void ReferenceCalcGBSAOBCForceKernel::executeForces(OpenMMContextImpl& context) {
RealOpenMM** posData = const_cast<RealOpenMM**>(((ReferenceFloatStreamImpl&) context.getPositions().getImpl()).getData()); // Reference code needs to be made const correct
RealOpenMM** forceData = ((ReferenceFloatStreamImpl&) context.getForces().getImpl()).getData();
obc->computeImplicitSolventForces(posData, &charges[0], forceData, 0);
obc->computeImplicitSolventForces(posData, &charges[0], forceData, 1);
}
double ReferenceCalcGBSAOBCForceKernel::executeEnergy(OpenMMContextImpl& context) {
......
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