Compile correctly under newer C++ standards (#5296)

libraries/pocketfft/include/pocketfft_hdronly.h

@@ -54,6 +54,7 @@ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 #include <cmath>
 #include <cstdlib>
 #include <stdexcept>
+#include <exception>
 #include <memory>
 #include <vector>
 #include <complex>

openmmapi/include/openmm/ConstantPotentialForce.h

@@ -7,7 +7,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2025 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors: Peter Eastman, Evan Pretti                                        *
  * Contributors:                                                              *
  *                                                                            *
@@ -116,15 +116,11 @@ 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 cutoff distance (in nm) being used for nonbonded interactions.
      *
@@ -362,9 +358,7 @@ public:
     /**
      * Get the number of electrodes that have been added.
      */
-    int getNumElectrodes() const {
-        return electrodes.size();
-    }
+    int getNumElectrodes() const;
     /**
      * Add a new electrode from a set of particles.  The specified particles
      * will have their charges solved for such that they are held at the

openmmapi/src/ConstantPotentialForce.cpp

@@ -4,7 +4,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2025 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors: Peter Eastman, Evan Pretti                                        *
  * Contributors:                                                              *
  *                                                                            *
@@ -47,6 +47,18 @@ ConstantPotentialForce::ConstantPotentialForce() : constantPotentialMethod(CG),
         nx(0), ny(0), nz(0), numContexts(0) {
 }
 
+int ConstantPotentialForce::getNumParticles() const {
+    return particles.size();
+}
+
+int ConstantPotentialForce::getNumExceptions() const {
+    return exceptions.size();
+}
+
+int ConstantPotentialForce::getNumElectrodes() const {
+    return electrodes.size();
+}
+
 double ConstantPotentialForce::getCutoffDistance() const {
     return cutoffDistance;
 }

platforms/common/include/openmm/common/CommonIntegrateCustomStepKernel.h

@@ -44,9 +44,7 @@ namespace OpenMM {
 class CommonIntegrateCustomStepKernel : public IntegrateCustomStepKernel {
 public:
     enum GlobalTargetType {DT, VARIABLE, PARAMETER};
-    CommonIntegrateCustomStepKernel(std::string name, const Platform& platform, ComputeContext& cc) : IntegrateCustomStepKernel(name, platform), cc(cc),
-            hasInitializedKernels(false), deviceGlobalsAreCurrent(false), needsEnergyParamDerivs(false) {
-    }
+    CommonIntegrateCustomStepKernel(std::string name, const Platform& platform, ComputeContext& cc);
     /**
      * Initialize the kernel.
      * 

platforms/common/src/CommonIntegrateCustomStepKernel.cpp

@@ -4,7 +4,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2025 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -113,6 +113,10 @@ private:
     string param;
 };
 
+CommonIntegrateCustomStepKernel::CommonIntegrateCustomStepKernel(std::string name, const Platform& platform, ComputeContext& cc) : IntegrateCustomStepKernel(name, platform), cc(cc),
+        hasInitializedKernels(false), deviceGlobalsAreCurrent(false), needsEnergyParamDerivs(false) {
+}
+
 void CommonIntegrateCustomStepKernel::initialize(const System& system, const CustomIntegrator& integrator) {
     cc.initializeContexts();
     ContextSelector selector(cc);

plugins/amoeba/openmmapi/include/openmm/AmoebaGeneralizedKirkwoodForce.h

@@ -7,7 +7,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2012 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors: Mark Friedrichs, Peter Eastman                                    *
  * Contributors:                                                              *
  *                                                                            *
@@ -59,9 +59,7 @@ public:
     /**
      * Get the number of particles in the system.
      */
-    int getNumParticles() const {
-        return particles.size();
-    }
+    int getNumParticles() const;
 
     /**
      * Add the  parameters for a particle.  This should be called once for each particle

plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h

@@ -7,7 +7,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2016 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors: Mark Friedrichs, Peter Eastman                                    *
  * Contributors:                                                              *
  *                                                                            *
@@ -105,9 +105,7 @@ public:
     /**
      * Get the number of particles in the potential function
      */
-    int getNumMultipoles() const {
-        return multipoles.size();
-    }
+    int getNumMultipoles() const;
 
     /**
      * Get the method used for handling long-range nonbonded interactions.

plugins/amoeba/openmmapi/include/openmm/AmoebaTorsionTorsionForce.h

@@ -7,7 +7,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2016 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors: Mark Friedrichs, Peter Eastman                                    *
  * Contributors:                                                              *
  *                                                                            *
@@ -59,16 +59,12 @@ public:
     /**
      * Get the number of torsion-torsion terms in the potential function
      */
-    int getNumTorsionTorsions(void) const {
-        return torsionTorsions.size();
-    }
+    int getNumTorsionTorsions(void) const;
 
     /**
      * Get the number of torsion-torsion grids
      */
-    int getNumTorsionTorsionGrids(void) const {
-        return torsionTorsionGrids.size();
-    }
+    int getNumTorsionTorsionGrids(void) const;
 
     /**
      * Add a torsion-torsion term to the force field.

plugins/amoeba/openmmapi/include/openmm/AmoebaVdwForce.h

@@ -7,7 +7,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2020 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors: Mark Friedrichs, Peter Eastman                                    *
  * Contributors:                                                              *
  *                                                                            *
@@ -143,23 +143,17 @@ public:
     /**
      * Get the number of particles
      */
-    int getNumParticles() const {
-        return parameters.size();
-    }
+    int getNumParticles() const;
 
     /**
      * Get the number of particle types.
      */
-    int getNumParticleTypes() const {
-        return types.size();
-    }
+    int getNumParticleTypes() const;
 
     /**
      * Get the number of type pairs.
      */
-    int getNumTypePairs() const {
-        return pairs.size();
-    }
+    int getNumTypePairs() const;
 
     /**
      * Set the force field parameters for a vdw particle.

plugins/amoeba/openmmapi/include/openmm/AmoebaWcaDispersionForce.h

@@ -7,7 +7,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2012 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors: Mark Friedrichs, Peter Eastman                                    *
  * Contributors:                                                              *
  *                                                                            *
@@ -57,9 +57,7 @@ public:
     /**
      * Get the number of particles
      */
-    int getNumParticles() const {
-        return parameters.size();
-    }
+    int getNumParticles() const;
 
     /**
      * Set the force field parameters for a WCA dispersion particle.

plugins/amoeba/openmmapi/include/openmm/HippoNonbondedForce.h

@@ -7,7 +7,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2019 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors: Peter Eastman, Mark Friedrichs                                    *
  * Contributors:                                                              *
  *                                                                            *
@@ -79,15 +79,11 @@ public:
     /**
      * Get the number of particles in the potential function.
      */
-    int getNumParticles() const {
-        return particles.size();
-    }
+    int getNumParticles() const;
     /**
      * Get the number of exceptions.
      */
-    int getNumExceptions() const {
-        return exceptions.size();
-    }
+    int getNumExceptions() const;
     /**
      * Get the method used for handling long-range nonbonded interactions.
      */

plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForce.cpp

@@ -4,7 +4,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2009 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -40,6 +40,10 @@ AmoebaGeneralizedKirkwoodForce::AmoebaGeneralizedKirkwoodForce() :
      surfaceAreaFactor = -6.0* 3.1415926535*0.0216*1000.0*0.4184;
 }
 
+int AmoebaGeneralizedKirkwoodForce::getNumParticles() const {
+    return particles.size();
+}
+
 int AmoebaGeneralizedKirkwoodForce::addParticle(double charge, double radius, double scalingFactor) {
     particles.push_back(ParticleInfo(charge, radius, scalingFactor, radius, 0.0));
     return particles.size()-1;

plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp

@@ -4,7 +4,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2016 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors:                                                                   *
  * Contributors:                                                              *
  *                                                                            *
@@ -46,6 +46,10 @@ AmoebaMultipoleForce::AmoebaMultipoleForce() : nonbondedMethod(NoCutoff), polari
     extrapolationCoefficients.push_back(0.474);
 }
 
+int AmoebaMultipoleForce::getNumMultipoles() const {
+    return multipoles.size();
+}
+
 AmoebaMultipoleForce::NonbondedMethod AmoebaMultipoleForce::getNonbondedMethod() const {
     return nonbondedMethod;
 }

plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForce.cpp

@@ -39,6 +39,13 @@ using namespace std;
 AmoebaTorsionTorsionForce::AmoebaTorsionTorsionForce() : usePeriodic(false) {
 }
 
+int AmoebaTorsionTorsionForce::getNumTorsionTorsions(void) const {
+    return torsionTorsions.size();
+}
+
+int AmoebaTorsionTorsionForce::getNumTorsionTorsionGrids(void) const {
+    return torsionTorsionGrids.size();
+}
 int AmoebaTorsionTorsionForce::addTorsionTorsion(int particle1, int particle2, int particle3,
                                                  int particle4, int particle5, int chiralCheckAtomIndex,
                                                  int gridIndex) {

plugins/amoeba/openmmapi/src/AmoebaVdwForce.cpp

@@ -4,7 +4,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2020 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors:                                                                   *
  * Contributors:                                                              *
  *                                                                            *
@@ -42,6 +42,18 @@ AmoebaVdwForce::AmoebaVdwForce() : nonbondedMethod(NoCutoff), potentialFunction(
         useTypes(false), alchemicalMethod(None), n(5), alpha(0.7) {
 }
 
+int AmoebaVdwForce::getNumParticles() const {
+    return parameters.size();
+}
+
+int AmoebaVdwForce::getNumParticleTypes() const {
+    return types.size();
+}
+
+int AmoebaVdwForce::getNumTypePairs() const {
+    return pairs.size();
+}
+
 int AmoebaVdwForce::addParticle(int parentIndex, double sigma, double epsilon, double reductionFactor, bool isAlchemical, double scaleFactor) {
     if (useTypes)
         throw OpenMMException("AmoebaVdwForce: must use the same version of addParticle() for all particles");

plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForce.cpp

@@ -4,7 +4,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2009 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors:                                                                   *
  * Contributors:                                                              *
  *                                                                            *
@@ -54,6 +54,10 @@ AmoebaWcaDispersionForce::AmoebaWcaDispersionForce() {
     shctd = 0.82;
 }
 
+int AmoebaWcaDispersionForce::getNumParticles() const {
+    return parameters.size();
+}
+
 int AmoebaWcaDispersionForce::addParticle(double radius, double epsilon) {
     parameters.push_back(WcaDispersionInfo(radius, epsilon));
     return parameters.size()-1;

plugins/amoeba/openmmapi/src/HippoNonbondedForce.cpp

@@ -4,7 +4,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2008-2019 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2026 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -42,6 +42,14 @@ HippoNonbondedForce::HippoNonbondedForce() : nonbondedMethod(NoCutoff), cutoffDi
     extrapolationCoefficients = {0.042, 0.635, 0.414};
 }
 
+int HippoNonbondedForce::getNumParticles() const {
+    return particles.size();
+}
+
+int HippoNonbondedForce::getNumExceptions() const {
+    return exceptions.size();
+}
+
 HippoNonbondedForce::NonbondedMethod HippoNonbondedForce::getNonbondedMethod() const {
     return nonbondedMethod;
 }

plugins/drude/openmmapi/include/openmm/DrudeForce.h

@@ -7,7 +7,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2013-2024 Stanford University and the Authors.      *
+ * Portions copyright (c) 2013-2026 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -59,15 +59,11 @@ 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 getNumScreenedPairs() const {
-        return screenedPairs.size();
-    }
+    int getNumScreenedPairs() const;
     /**
      * Add a Drude particle to which forces should be applied.
      *

plugins/drude/openmmapi/src/DrudeForce.cpp

@@ -4,7 +4,7 @@
  * This is part of the OpenMM molecular simulation toolkit.                   *
  * See https://openmm.org/development.                                        *
  *                                                                            *
- * Portions copyright (c) 2013-2024 Stanford University and the Authors.      *
+ * Portions copyright (c) 2013-2026 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -39,6 +39,14 @@ using namespace std;
 DrudeForce::DrudeForce() : usePeriodic(false) {
 }
 
+int DrudeForce::getNumParticles() const {
+    return particles.size();
+}
+
+int DrudeForce::getNumScreenedPairs() const {
+    return screenedPairs.size();
+}
+
 int DrudeForce::addParticle(int particle, int particle1, int particle2, int particle3, int particle4, double charge, double polarizability, double aniso12, double aniso34) {
     if (polarizability <= 0)
         throw OpenMMException("Polarizability must be positive");