Unverified Commit 2abeb801 authored by Yannick Lemke's avatar Yannick Lemke Committed by GitHub
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fix(openmmapi): move getNum...() definitions to implementation files (#5009)



Fixes #5001.
Signed-off-by: default avatarYannick Lemke <yannick.lemke@posteo.de>
parent d47ea1de
...@@ -84,3 +84,7 @@ ForceImpl* GBSAOBCForce::createImpl() const { ...@@ -84,3 +84,7 @@ ForceImpl* GBSAOBCForce::createImpl() const {
void GBSAOBCForce::updateParametersInContext(Context& context) { void GBSAOBCForce::updateParametersInContext(Context& context) {
dynamic_cast<GBSAOBCForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context)); dynamic_cast<GBSAOBCForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
} }
int GBSAOBCForce::getNumParticles() const {
return particles.size();
}
...@@ -178,3 +178,11 @@ ForceImpl* GayBerneForce::createImpl() const { ...@@ -178,3 +178,11 @@ ForceImpl* GayBerneForce::createImpl() const {
void GayBerneForce::updateParametersInContext(Context& context) { void GayBerneForce::updateParametersInContext(Context& context) {
dynamic_cast<GayBerneForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context)); dynamic_cast<GayBerneForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
} }
int GayBerneForce::getNumParticles() const {
return particles.size();
}
int GayBerneForce::getNumExceptions() const {
return exceptions.size();
}
...@@ -95,3 +95,7 @@ void HarmonicAngleForce::setUsesPeriodicBoundaryConditions(bool periodic) { ...@@ -95,3 +95,7 @@ void HarmonicAngleForce::setUsesPeriodicBoundaryConditions(bool periodic) {
bool HarmonicAngleForce::usesPeriodicBoundaryConditions() const { bool HarmonicAngleForce::usesPeriodicBoundaryConditions() const {
return usePeriodic; return usePeriodic;
} }
int HarmonicAngleForce::getNumAngles() const {
return angles.size();
}
...@@ -93,3 +93,7 @@ void HarmonicBondForce::setUsesPeriodicBoundaryConditions(bool periodic) { ...@@ -93,3 +93,7 @@ void HarmonicBondForce::setUsesPeriodicBoundaryConditions(bool periodic) {
bool HarmonicBondForce::usesPeriodicBoundaryConditions() const { bool HarmonicBondForce::usesPeriodicBoundaryConditions() const {
return usePeriodic; return usePeriodic;
} }
int HarmonicBondForce::getNumBonds() const {
return bonds.size();
}
...@@ -381,3 +381,23 @@ bool NonbondedForce::getExceptionsUsePeriodicBoundaryConditions() const { ...@@ -381,3 +381,23 @@ bool NonbondedForce::getExceptionsUsePeriodicBoundaryConditions() const {
void NonbondedForce::setExceptionsUsePeriodicBoundaryConditions(bool periodic) { void NonbondedForce::setExceptionsUsePeriodicBoundaryConditions(bool periodic) {
exceptionsUsePeriodic = periodic; exceptionsUsePeriodic = periodic;
} }
int NonbondedForce::getNumParticles() const {
return particles.size();
}
int NonbondedForce::getNumExceptions() const {
return exceptions.size();
}
int NonbondedForce::getNumGlobalParameters() const {
return globalParameters.size();
}
int NonbondedForce::getNumParticleParameterOffsets() const {
return particleOffsets.size();
}
int NonbondedForce::getNumExceptionParameterOffsets() const {
return exceptionOffsets.size();
}
...@@ -99,3 +99,7 @@ void PeriodicTorsionForce::setUsesPeriodicBoundaryConditions(bool periodic) { ...@@ -99,3 +99,7 @@ void PeriodicTorsionForce::setUsesPeriodicBoundaryConditions(bool periodic) {
bool PeriodicTorsionForce::usesPeriodicBoundaryConditions() const { bool PeriodicTorsionForce::usesPeriodicBoundaryConditions() const {
return usePeriodic; return usePeriodic;
} }
int PeriodicTorsionForce::getNumTorsions() const {
return periodicTorsions.size();
}
...@@ -88,3 +88,7 @@ void RBTorsionForce::setUsesPeriodicBoundaryConditions(bool periodic) { ...@@ -88,3 +88,7 @@ void RBTorsionForce::setUsesPeriodicBoundaryConditions(bool periodic) {
bool RBTorsionForce::usesPeriodicBoundaryConditions() const { bool RBTorsionForce::usesPeriodicBoundaryConditions() const {
return usePeriodic; return usePeriodic;
} }
int RBTorsionForce::getNumTorsions() const {
return rbTorsions.size();
}
...@@ -154,3 +154,15 @@ bool System::usesPeriodicBoundaryConditions() const { ...@@ -154,3 +154,15 @@ bool System::usesPeriodicBoundaryConditions() const {
return uses_pbc; return uses_pbc;
} }
int System::getNumParticles() const {
return masses.size();
}
int System::getNumConstraints() const {
return constraints.size();
}
int System::getNumForces() const {
return forces.size();
}
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