Unverified Commit 4a26bca4 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
Browse files

Ignore changes to force group after context creation (#4029)

parent c7efe3d4
...@@ -39,6 +39,7 @@ using namespace OpenMM; ...@@ -39,6 +39,7 @@ using namespace OpenMM;
using namespace std; using namespace std;
RBTorsionForceImpl::RBTorsionForceImpl(const RBTorsionForce& owner) : owner(owner) { RBTorsionForceImpl::RBTorsionForceImpl(const RBTorsionForce& owner) : owner(owner) {
forceGroup = owner.getForceGroup();
} }
RBTorsionForceImpl::~RBTorsionForceImpl() { RBTorsionForceImpl::~RBTorsionForceImpl() {
...@@ -64,7 +65,7 @@ void RBTorsionForceImpl::initialize(ContextImpl& context) { ...@@ -64,7 +65,7 @@ void RBTorsionForceImpl::initialize(ContextImpl& context) {
} }
double RBTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) { double RBTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
if ((groups&(1<<owner.getForceGroup())) != 0) if ((groups&(1<<forceGroup)) != 0)
return kernel.getAs<CalcRBTorsionForceKernel>().execute(context, includeForces, includeEnergy); return kernel.getAs<CalcRBTorsionForceKernel>().execute(context, includeForces, includeEnergy);
return 0.0; return 0.0;
} }
......
...@@ -40,6 +40,7 @@ using namespace OpenMM; ...@@ -40,6 +40,7 @@ using namespace OpenMM;
using namespace std; using namespace std;
RMSDForceImpl::RMSDForceImpl(const RMSDForce& owner) : owner(owner) { RMSDForceImpl::RMSDForceImpl(const RMSDForce& owner) : owner(owner) {
forceGroup = owner.getForceGroup();
} }
RMSDForceImpl::~RMSDForceImpl() { RMSDForceImpl::~RMSDForceImpl() {
...@@ -73,7 +74,7 @@ void RMSDForceImpl::initialize(ContextImpl& context) { ...@@ -73,7 +74,7 @@ void RMSDForceImpl::initialize(ContextImpl& context) {
} }
double RMSDForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) { double RMSDForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
if ((groups&(1<<owner.getForceGroup())) != 0) if ((groups&(1<<forceGroup)) != 0)
return kernel.getAs<CalcRMSDForceKernel>().execute(context, includeForces, includeEnergy); return kernel.getAs<CalcRMSDForceKernel>().execute(context, includeForces, includeEnergy);
return 0.0; return 0.0;
} }
......
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