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Unverified Commit 86f07082 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
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Fixed error in barostats (#4049)

parent 729c0990
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Showing with 7 additions and 7 deletions
openmmapi/src/MonteCarloAnisotropicBarostatImpl.cpp
View file @ 86f07082
...@@ -120,8 +120,8 @@ void MonteCarloAnisotropicBarostatImpl::updateContextState(ContextImpl& context) ...@@ -120,8 +120,8 @@ void MonteCarloAnisotropicBarostatImpl::updateContextState(ContextImpl& context)
if (w > 0 && SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() > exp(-w/kT)) { if (w > 0 && SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() > exp(-w/kT)) {
// Reject the step. // Reject the step.
kernel.getAs<ApplyMonteCarloBarostatKernel>().restoreCoordinates(context);
context.getOwner().setPeriodicBoxVectors(box[0], box[1], box[2]); context.getOwner().setPeriodicBoxVectors(box[0], box[1], box[2]);
kernel.getAs<ApplyMonteCarloBarostatKernel>().restoreCoordinates(context);
} }
else else
numAccepted[axis]++; numAccepted[axis]++;
......
openmmapi/src/MonteCarloBarostatImpl.cpp
View file @ 86f07082
...@@ -90,8 +90,8 @@ void MonteCarloBarostatImpl::updateContextState(ContextImpl& context, bool& forc ...@@ -90,8 +90,8 @@ void MonteCarloBarostatImpl::updateContextState(ContextImpl& context, bool& forc
if (w > 0 && SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() > exp(-w/kT)) { if (w > 0 && SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() > exp(-w/kT)) {
// Reject the step. // Reject the step.
kernel.getAs<ApplyMonteCarloBarostatKernel>().restoreCoordinates(context);
context.getOwner().setPeriodicBoxVectors(box[0], box[1], box[2]); context.getOwner().setPeriodicBoxVectors(box[0], box[1], box[2]);
kernel.getAs<ApplyMonteCarloBarostatKernel>().restoreCoordinates(context);
} }
else { else {
numAccepted++; numAccepted++;
......
openmmapi/src/MonteCarloFlexibleBarostatImpl.cpp
View file @ 86f07082
...@@ -115,8 +115,8 @@ void MonteCarloFlexibleBarostatImpl::updateContextState(ContextImpl& context, bo ...@@ -115,8 +115,8 @@ void MonteCarloFlexibleBarostatImpl::updateContextState(ContextImpl& context, bo
if (w > 0 && SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() > exp(-w/kT)) { if (w > 0 && SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() > exp(-w/kT)) {
// Reject the step. // Reject the step.
kernel.getAs<ApplyMonteCarloBarostatKernel>().restoreCoordinates(context);
context.getOwner().setPeriodicBoxVectors(box[0], box[1], box[2]); context.getOwner().setPeriodicBoxVectors(box[0], box[1], box[2]);
kernel.getAs<ApplyMonteCarloBarostatKernel>().restoreCoordinates(context);
} }
else { else {
numAccepted++; numAccepted++;
......
openmmapi/src/MonteCarloMembraneBarostatImpl.cpp
View file @ 86f07082
...@@ -121,8 +121,8 @@ void MonteCarloMembraneBarostatImpl::updateContextState(ContextImpl& context) { ...@@ -121,8 +121,8 @@ void MonteCarloMembraneBarostatImpl::updateContextState(ContextImpl& context) {
if (w > 0 && SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() > exp(-w/kT)) { if (w > 0 && SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() > exp(-w/kT)) {
// Reject the step. // Reject the step.
kernel.getAs<ApplyMonteCarloBarostatKernel>().restoreCoordinates(context);
context.getOwner().setPeriodicBoxVectors(box[0], box[1], box[2]); context.getOwner().setPeriodicBoxVectors(box[0], box[1], box[2]);
kernel.getAs<ApplyMonteCarloBarostatKernel>().restoreCoordinates(context);
} }
else else
numAccepted[axis]++; numAccepted[axis]++;
......
platforms/common/src/CommonKernels.cpp
View file @ 86f07082
...@@ -7781,13 +7781,13 @@ void CommonApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context, ...@@ -7781,13 +7781,13 @@ void CommonApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context,
cc.getLongForceBuffer().copyTo(savedLongForces); cc.getLongForceBuffer().copyTo(savedLongForces);
if (savedFloatForces.isInitialized()) if (savedFloatForces.isInitialized())
cc.getFloatForceBuffer().copyTo(savedFloatForces); cc.getFloatForceBuffer().copyTo(savedFloatForces);
lastPosCellOffsets = cc.getPosCellOffsets();
kernel->setArg(0, (float) scaleX); kernel->setArg(0, (float) scaleX);
kernel->setArg(1, (float) scaleY); kernel->setArg(1, (float) scaleY);
kernel->setArg(2, (float) scaleZ); kernel->setArg(2, (float) scaleZ);
setPeriodicBoxArgs(cc, kernel, 4); setPeriodicBoxArgs(cc, kernel, 4);
kernel->execute(cc.getNumAtoms()); kernel->execute(cc.getNumAtoms());
lastAtomOrder = cc.getAtomIndex(); lastAtomOrder = cc.getAtomIndex();
lastPosCellOffsets = cc.getPosCellOffsets();
} }
void CommonApplyMonteCarloBarostatKernel::restoreCoordinates(ContextImpl& context) { void CommonApplyMonteCarloBarostatKernel::restoreCoordinates(ContextImpl& context) {
......
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