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Commit 1d11610b authored by Mark Friedrichs's avatar Mark Friedrichs
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Mods for OBCSoftcore

parent 6718e0cc
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Showing with 3 additions and 3 deletions
plugins/freeEnergy/platforms/reference/src/ReferenceFreeEnergyKernels.cpp
View file @ 1d11610b
...@@ -241,6 +241,8 @@ double ReferenceFreeEnergyCalcNonbondedSoftcoreForceKernel::execute(ContextImpl& ...@@ -241,6 +241,8 @@ double ReferenceFreeEnergyCalcNonbondedSoftcoreForceKernel::execute(ContextImpl&
ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel::~ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel() { ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel::~ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel() {
if (obc) { if (obc) {
ObcSoftcoreParameters* obcSoftcoreParameters = obc->getObcSoftcoreParameters();
delete obcSoftcoreParameters;
delete obc; delete obc;
} }
} }
...@@ -248,7 +250,6 @@ ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel::~ReferenceFreeEnergyCalcGBSAO ...@@ -248,7 +250,6 @@ ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel::~ReferenceFreeEnergyCalcGBSAO
void ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel::initialize(const System& system, const GBSAOBCSoftcoreForce& force) { void ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel::initialize(const System& system, const GBSAOBCSoftcoreForce& force) {
int numParticles = system.getNumParticles(); int numParticles = system.getNumParticles();
charges.resize(numParticles); charges.resize(numParticles);
std::vector<RealOpenMM> atomicRadii(numParticles); std::vector<RealOpenMM> atomicRadii(numParticles);
...@@ -308,8 +309,7 @@ void ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel::initialize(const System& ...@@ -308,8 +309,7 @@ void ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel::initialize(const System&
double ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) { double ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
vector<RealVec>& posData = extractPositions(context); vector<RealVec>& posData = extractPositions(context);
vector<RealVec>& forceData = extractForces(context); vector<RealVec>& forceData = extractForces(context);
obc->computeImplicitSolventForces(posData, &charges[0], forceData, 1); return obc->computeBornEnergyForces(posData, charges, forceData);
return obc->getEnergy();
} }
ReferenceFreeEnergyCalcGBVISoftcoreForceKernel::~ReferenceFreeEnergyCalcGBVISoftcoreForceKernel() { ReferenceFreeEnergyCalcGBVISoftcoreForceKernel::~ReferenceFreeEnergyCalcGBVISoftcoreForceKernel() {
......
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