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Unverified Commit 2ffa7cd3 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
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Minor cleanup to PythonForce (#5304) 

* Minor cleanup to PythonForce

* Reverted an incorrect change
parent 35d4ce90
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Showing with 3 additions and 4 deletions
platforms/common/src/CommonKernels.cpp
View file @ 2ffa7cd3
...@@ -4893,7 +4893,6 @@ double CommonCalcPythonForceKernel::execute(ContextImpl& context, bool includeFo ...@@ -4893,7 +4893,6 @@ double CommonCalcPythonForceKernel::execute(ContextImpl& context, bool includeFo
if (cc.getContextIndex() != 0) if (cc.getContextIndex() != 0)
return 0.0; return 0.0;
getPositions();
executeOnWorkerThread(includeForces); executeOnWorkerThread(includeForces);
return addForces(includeForces, includeEnergy, -1); return addForces(includeForces, includeEnergy, -1);
} }
...@@ -4903,11 +4902,11 @@ void CommonCalcPythonForceKernel::getPositions() { ...@@ -4903,11 +4902,11 @@ void CommonCalcPythonForceKernel::getPositions() {
// wrapped to the periodic box. If this force also applies periodic boundary conditions, that's // wrapped to the periodic box. If this force also applies periodic boundary conditions, that's
// alright. Otherwise, we need to move them back. // alright. Otherwise, we need to move them back.
bool fixPeriodic = usePeriodic || !cc.getNonbondedUtilities().getUsePeriodic(); bool allowPeriodic = usePeriodic || !cc.getNonbondedUtilities().getUsePeriodic();
if (particles.size() == 0) { if (particles.size() == 0) {
// The force applies to the whole system, so we can just use the standard getPositions(). // The force applies to the whole system, so we can just use the standard getPositions().
contextImpl.getPositions(positionsVec, fixPeriodic); contextImpl.getPositions(positionsVec, allowPeriodic);
} }
else { else {
// Retrieve positions for the subset of particles the force is applied to. // Retrieve positions for the subset of particles the force is applied to.
...@@ -4926,7 +4925,7 @@ void CommonCalcPythonForceKernel::getPositions() { ...@@ -4926,7 +4925,7 @@ void CommonCalcPythonForceKernel::getPositions() {
for (int i = 0; i < numParticles; i++) for (int i = 0; i < numParticles; i++)
positionsVec[i] = Vec3((double) pos[3*i], (double) pos[3*i+1], (double) pos[3*i+2]); positionsVec[i] = Vec3((double) pos[3*i], (double) pos[3*i+1], (double) pos[3*i+2]);
} }
if (fixPeriodic) { if (!allowPeriodic) {
Vec3 boxVectors[3]; Vec3 boxVectors[3];
cc.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]); cc.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
for (int i = 0; i < numParticles; ++i) { for (int i = 0; i < numParticles; ++i) {
......
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