fix(openmmapi): move getNum...() definitions to implementation files (#5009)

Fixes #5001.
Signed-off-by: Yannick Lemke <yannick.lemke@posteo.de>

openmmapi/include/openmm/NonbondedForce.h

@@ -153,33 +153,23 @@ public:
     /**
      * Get the number of particles for which force field parameters have been defined.
      */
-    int getNumParticles() const {
-        return particles.size();
-    }
+    int getNumParticles() const;
     /**
      * Get the number of special interactions that should be calculated differently from other interactions.
      */
-    int getNumExceptions() const {
-        return exceptions.size();
-    }
+    int getNumExceptions() const;
     /**
      * Get the number of global parameters that have been added.
      */
-    int getNumGlobalParameters() const {
-        return globalParameters.size();
-    }
+    int getNumGlobalParameters() const;
     /**
      * Get the number of particles parameter offsets that have been added.
      */
-    int getNumParticleParameterOffsets() const {
-        return particleOffsets.size();
-    }
+    int getNumParticleParameterOffsets() const;
     /**
      * Get the number of exception parameter offsets that have been added.
      */
-    int getNumExceptionParameterOffsets() const {
-        return exceptionOffsets.size();
-    }
+    int getNumExceptionParameterOffsets() const;
     /**
      * Get the method used for handling long range nonbonded interactions.
      */

openmmapi/include/openmm/PeriodicTorsionForce.h

@@ -56,9 +56,7 @@ public:
     /**
      * Get the number of periodic torsion terms in the potential function
      */
-    int getNumTorsions() const {
-        return periodicTorsions.size();
-    }
+    int getNumTorsions() const;
     /**
      * Add a periodic torsion term to the force field.
      *

openmmapi/include/openmm/RBTorsionForce.h

@@ -56,9 +56,7 @@ public:
     /**
      * Get the number of Ryckaert-Bellemans torsion terms in the potential function
      */
-    int getNumTorsions() const {
-        return rbTorsions.size();
-    }
+    int getNumTorsions() const;
     /**
      * Add a Ryckaert-Bellemans torsion term to the force field.
      *

openmmapi/include/openmm/System.h

@@ -73,9 +73,7 @@ public:
     /**
      * Get the number of particles in this System.
      */
-    int getNumParticles() const {
-        return masses.size();
-    }
+    int getNumParticles() const;
     /**
      * Add a particle to the System.  If the mass is 0, Integrators will ignore
      * the particle and not modify its position or velocity.  This is most often
@@ -136,9 +134,7 @@ public:
     /**
      * Get the number of distance constraints in this System.
      */
-    int getNumConstraints() const {
-        return constraints.size();
-    }
+    int getNumConstraints() const;
     /**
      * Add a constraint to the System.  Particles whose mass is 0 cannot participate
      * in constraints.
@@ -189,9 +185,7 @@ public:
     /**
      * Get the number of Force objects that have been added to the System.
      */
-    int getNumForces() const {
-        return forces.size();
-    }
+    int getNumForces() const;
     /**
      * Get a const reference to one of the Forces in this System.
      *

openmmapi/src/ATMForce.cpp

@@ -176,3 +176,18 @@ void ATMForce::getPerturbationEnergy(OpenMM::Context& context, double& u0, doubl
     dynamic_cast<ATMForceImpl&>(getImplInContext(context)).getPerturbationEnergy(getContextImpl(context), u0, u1, energy);
 }
 
+int ATMForce::getNumParticles() const {
+    return particles.size();
+}
+
+int ATMForce::getNumForces() const {
+    return forces.size();
+}
+
+int ATMForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}
+
+int ATMForce::getNumEnergyParameterDerivatives() const {
+    return energyParameterDerivatives.size();
+}

openmmapi/src/CMAPTorsionForce.cpp

@@ -107,3 +107,11 @@ void CMAPTorsionForce::setUsesPeriodicBoundaryConditions(bool periodic) {
 bool CMAPTorsionForce::usesPeriodicBoundaryConditions() const {
     return usePeriodic;
 }
+
+int CMAPTorsionForce::getNumMaps() const {
+    return maps.size();
+}
+
+int CMAPTorsionForce::getNumTorsions() const {
+    return torsions.size();
+}

openmmapi/src/CustomAngleForce.cpp

@@ -159,3 +159,19 @@ void CustomAngleForce::setUsesPeriodicBoundaryConditions(bool periodic) {
 bool CustomAngleForce::usesPeriodicBoundaryConditions() const {
     return usePeriodic;
 }
+
+int CustomAngleForce::getNumAngles() const {
+    return angles.size();
+}
+
+int CustomAngleForce::getNumPerAngleParameters() const {
+    return parameters.size();
+}
+
+int CustomAngleForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}
+
+int CustomAngleForce::getNumEnergyParameterDerivatives() const {
+    return energyParameterDerivatives.size();
+}

openmmapi/src/CustomBondForce.cpp

@@ -157,3 +157,19 @@ void CustomBondForce::setUsesPeriodicBoundaryConditions(bool periodic) {
 bool CustomBondForce::usesPeriodicBoundaryConditions() const {
     return usePeriodic;
 }
+
+int CustomBondForce::getNumBonds() const {
+    return bonds.size();
+}
+
+int CustomBondForce::getNumPerBondParameters() const {
+    return parameters.size();
+}
+
+int CustomBondForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}
+
+int CustomBondForce::getNumEnergyParameterDerivatives() const {
+    return energyParameterDerivatives.size();
+}

openmmapi/src/CustomCVForce.cpp

@@ -162,3 +162,19 @@ bool CustomCVForce::usesPeriodicBoundaryConditions() const {
             return true;
     return false;
 }
+
+int CustomCVForce::getNumCollectiveVariables() const {
+    return variables.size();
+}
+
+int CustomCVForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}
+
+int CustomCVForce::getNumEnergyParameterDerivatives() const {
+    return energyParameterDerivatives.size();
+}
+
+int CustomCVForce::getNumTabulatedFunctions() const {
+    return functions.size();
+}

openmmapi/src/CustomCentroidBondForce.cpp

@@ -195,3 +195,35 @@ void CustomCentroidBondForce::setUsesPeriodicBoundaryConditions(bool periodic) {
 bool CustomCentroidBondForce::usesPeriodicBoundaryConditions() const {
     return usePeriodic;
 }
+
+int CustomCentroidBondForce::getNumGroupsPerBond() const {
+    return groupsPerBond;
+}
+
+int CustomCentroidBondForce::getNumGroups() const {
+    return groups.size();
+}
+
+int CustomCentroidBondForce::getNumBonds() const {
+    return bonds.size();
+}
+
+int CustomCentroidBondForce::getNumPerBondParameters() const {
+    return bondParameters.size();
+}
+
+int CustomCentroidBondForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}
+
+int CustomCentroidBondForce::getNumTabulatedFunctions() const {
+    return functions.size();
+}
+
+int CustomCentroidBondForce::getNumFunctions() const {
+    return functions.size();
+}
+
+int CustomCentroidBondForce::getNumEnergyParameterDerivatives() const {
+    return energyParameterDerivatives.size();
+}

openmmapi/src/CustomCompoundBondForce.cpp

@@ -198,3 +198,31 @@ void CustomCompoundBondForce::setUsesPeriodicBoundaryConditions(bool periodic) {
 bool CustomCompoundBondForce::usesPeriodicBoundaryConditions() const {
     return usePeriodic;
 }
+
+int CustomCompoundBondForce::getNumParticlesPerBond() const {
+    return particlesPerBond;
+}
+
+int CustomCompoundBondForce::getNumBonds() const {
+    return bonds.size();
+}
+
+int CustomCompoundBondForce::getNumPerBondParameters() const {
+    return bondParameters.size();
+}
+
+int CustomCompoundBondForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}
+
+int CustomCompoundBondForce::getNumEnergyParameterDerivatives() const {
+    return energyParameterDerivatives.size();
+}
+
+int CustomCompoundBondForce::getNumTabulatedFunctions() const {
+    return functions.size();
+}
+
+int CustomCompoundBondForce::getNumFunctions() const {
+    return functions.size();
+}

openmmapi/src/CustomExternalForce.cpp

@@ -136,3 +136,15 @@ void CustomExternalForce::updateParametersInContext(Context& context) {
 bool CustomExternalForce::usesPeriodicBoundaryConditions() const {
     return (energyExpression.find("periodicdistance") != string::npos);
 }
+
+int CustomExternalForce::getNumParticles() const {
+    return particles.size();
+}
+
+int CustomExternalForce::getNumPerParticleParameters() const {
+    return parameters.size();
+}
+
+int CustomExternalForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}

openmmapi/src/CustomGBForce.cpp

@@ -244,3 +244,39 @@ ForceImpl* CustomGBForce::createImpl() const {
 void CustomGBForce::updateParametersInContext(Context& context) {
     dynamic_cast<CustomGBForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
 }
+
+int CustomGBForce::getNumParticles() const {
+    return particles.size();
+}
+
+int CustomGBForce::getNumExclusions() const {
+    return exclusions.size();
+}
+
+int CustomGBForce::getNumPerParticleParameters() const {
+    return parameters.size();
+}
+
+int CustomGBForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}
+
+int CustomGBForce::getNumEnergyParameterDerivatives() const {
+    return energyParameterDerivatives.size();
+}
+
+int CustomGBForce::getNumTabulatedFunctions() const {
+    return functions.size();
+}
+
+int CustomGBForce::getNumFunctions() const {
+    return functions.size();
+}
+
+int CustomGBForce::getNumComputedValues() const {
+    return computedValues.size();
+}
+
+int CustomGBForce::getNumEnergyTerms() const {
+    return energyTerms.size();
+}

openmmapi/src/CustomHbondForce.cpp

@@ -245,3 +245,35 @@ ForceImpl* CustomHbondForce::createImpl() const {
 void CustomHbondForce::updateParametersInContext(Context& context) {
     dynamic_cast<CustomHbondForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
 }
+
+int CustomHbondForce::getNumDonors() const {
+    return donors.size();
+}
+
+int CustomHbondForce::getNumAcceptors() const {
+    return acceptors.size();
+}
+
+int CustomHbondForce::getNumExclusions() const {
+    return exclusions.size();
+}
+
+int CustomHbondForce::getNumPerDonorParameters() const {
+    return donorParameters.size();
+}
+
+int CustomHbondForce::getNumPerAcceptorParameters() const {
+    return acceptorParameters.size();
+}
+
+int CustomHbondForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}
+
+int CustomHbondForce::getNumTabulatedFunctions() const {
+    return functions.size();
+}
+
+int CustomHbondForce::getNumFunctions() const {
+    return functions.size();
+}

openmmapi/src/CustomIntegrator.cpp

@@ -378,3 +378,19 @@ void CustomIntegrator::deserializeParameters(const SerializationNode& node) {
         setPerDofVariableByName(var.getName(), perDofValues);
     }
 }
+
+int CustomIntegrator::getNumGlobalVariables() const {
+    return globalNames.size();
+}
+
+int CustomIntegrator::getNumPerDofVariables() const {
+    return perDofNames.size();
+}
+
+int CustomIntegrator::getNumComputations() const {
+    return computations.size();
+}
+
+int CustomIntegrator::getNumTabulatedFunctions() const {
+    return functions.size();
+}

openmmapi/src/CustomManyParticleForce.cpp

@@ -223,3 +223,27 @@ ForceImpl* CustomManyParticleForce::createImpl() const {
 void CustomManyParticleForce::updateParametersInContext(Context& context) {
     dynamic_cast<CustomManyParticleForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
 }
+
+int CustomManyParticleForce::getNumParticlesPerSet() const {
+    return particlesPerSet;
+}
+
+int CustomManyParticleForce::getNumParticles() const {
+    return particles.size();
+}
+
+int CustomManyParticleForce::getNumExclusions() const {
+    return exclusions.size();
+}
+
+int CustomManyParticleForce::getNumPerParticleParameters() const {
+    return particleParameters.size();
+}
+
+int CustomManyParticleForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}
+
+int CustomManyParticleForce::getNumTabulatedFunctions() const {
+    return functions.size();
+}

openmmapi/src/CustomNonbondedForce.cpp

@@ -343,3 +343,39 @@ void CustomNonbondedForce::updateParametersInContext(Context& context) {
         lastChangedParticle = -1;
     }
 }
+
+int CustomNonbondedForce::getNumParticles() const {
+    return particles.size();
+}
+
+int CustomNonbondedForce::getNumExclusions() const {
+    return exclusions.size();
+}
+
+int CustomNonbondedForce::getNumPerParticleParameters() const {
+    return parameters.size();
+}
+
+int CustomNonbondedForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}
+
+int CustomNonbondedForce::getNumTabulatedFunctions() const {
+    return functions.size();
+}
+
+int CustomNonbondedForce::getNumFunctions() const {
+    return functions.size();
+}
+
+int CustomNonbondedForce::getNumComputedValues() const {
+    return computedValues.size();
+}
+
+int CustomNonbondedForce::getNumInteractionGroups() const {
+    return interactionGroups.size();
+}
+
+int CustomNonbondedForce::getNumEnergyParameterDerivatives() const {
+    return energyParameterDerivatives.size();
+}

openmmapi/src/CustomTorsionForce.cpp

@@ -161,3 +161,19 @@ void CustomTorsionForce::setUsesPeriodicBoundaryConditions(bool periodic) {
 bool CustomTorsionForce::usesPeriodicBoundaryConditions() const {
     return usePeriodic;
 }
+
+int CustomTorsionForce::getNumTorsions() const {
+    return torsions.size();
+}
+
+int CustomTorsionForce::getNumPerTorsionParameters() const {
+    return parameters.size();
+}
+
+int CustomTorsionForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}
+
+int CustomTorsionForce::getNumEnergyParameterDerivatives() const {
+    return energyParameterDerivatives.size();
+}

openmmapi/src/CustomVolumeForce.cpp

@@ -75,3 +75,7 @@ void CustomVolumeForce::setGlobalParameterDefaultValue(int index, double default
 ForceImpl* CustomVolumeForce::createImpl() const {
     return new CustomVolumeForceImpl(*this);
 }
+
+int CustomVolumeForce::getNumGlobalParameters() const {
+    return globalParameters.size();
+}

openmmapi/src/DPDIntegrator.cpp

@@ -138,3 +138,7 @@ void DPDIntegrator::step(int steps) {
         kernel.getAs<IntegrateDPDStepKernel>().execute(*context, *this);
     }
 }
+
+int DPDIntegrator::getNumTypePairs() const {
+    return pairs.size();
+}