Context constructor now uses const System&, guaranteeing that System won't be modified.

openmmapi/include/openmm/RBTorsionForce.h

@@ -118,7 +118,7 @@ public:
      */
     void updateParametersInContext(Context& context);
 protected:
-    ForceImpl* createImpl();
+    ForceImpl* createImpl() const;
 private:
     class RBTorsionInfo;
     std::vector<RBTorsionInfo> rbTorsions;

openmmapi/include/openmm/internal/AndersenThermostatImpl.h

@@ -47,9 +47,9 @@ class System;
 
 class OPENMM_EXPORT AndersenThermostatImpl : public ForceImpl {
 public:
-    AndersenThermostatImpl(AndersenThermostat& owner);
+    AndersenThermostatImpl(const AndersenThermostat& owner);
     void initialize(ContextImpl& context);
-    AndersenThermostat& getOwner() {
+    const AndersenThermostat& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context);
@@ -66,7 +66,7 @@ public:
     static std::vector<std::vector<int> > calcParticleGroups(const System& system);
 private:
     static void tagParticlesInGroup(int particle, int group, std::vector<int>& particleGroup, std::vector<std::vector<int> >& particleConstraints);
-    AndersenThermostat& owner;
+    const AndersenThermostat& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/CMAPTorsionForceImpl.h

@@ -46,10 +46,10 @@ namespace OpenMM {
 
 class OPENMM_EXPORT CMAPTorsionForceImpl : public ForceImpl {
 public:
-    CMAPTorsionForceImpl(CMAPTorsionForce& owner);
+    CMAPTorsionForceImpl(const CMAPTorsionForce& owner);
     ~CMAPTorsionForceImpl();
     void initialize(ContextImpl& context);
-    CMAPTorsionForce& getOwner() {
+    const CMAPTorsionForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -65,7 +65,7 @@ public:
      */
     static void calcMapDerivatives(int size, const std::vector<double>& energy, std::vector<std::vector<double> >& c);
 private:
-    CMAPTorsionForce& owner;
+    const CMAPTorsionForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/CMMotionRemoverImpl.h

@@ -44,9 +44,9 @@ namespace OpenMM {
 
 class CMMotionRemoverImpl : public ForceImpl {
 public:
-    CMMotionRemoverImpl(CMMotionRemover& owner);
+    CMMotionRemoverImpl(const CMMotionRemover& owner);
     void initialize(ContextImpl& context);
-    CMMotionRemover& getOwner() {
+    const CMMotionRemover& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context);
@@ -59,7 +59,7 @@ public:
     }
     std::vector<std::string> getKernelNames();
 private:
-    CMMotionRemover& owner;
+    const CMMotionRemover& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/ContextImpl.h

@@ -55,7 +55,7 @@ public:
     /**
      * Create an ContextImpl for a Context;
      */
-    ContextImpl(Context& owner, System& system, Integrator& integrator, Platform* platform, const std::map<std::string, std::string>& properties);
+    ContextImpl(Context& owner, const System& system, Integrator& integrator, Platform* platform, const std::map<std::string, std::string>& properties);
     ~ContextImpl();
     /**
      * Get the Context for which this is the implementation.
@@ -66,7 +66,7 @@ public:
     /**
      * Get System being simulated in this context.
      */
-    System& getSystem() {
+    const System& getSystem() const {
         return system;
     }
     /**
@@ -254,7 +254,7 @@ private:
     friend class Context;
     static void tagParticlesInMolecule(int particle, int molecule, std::vector<int>& particleMolecule, std::vector<std::vector<int> >& particleBonds);
     Context& owner;
-    System& system;
+    const System& system;
     Integrator& integrator;
     std::vector<ForceImpl*> forceImpls;
     std::map<std::string, double> parameters;

openmmapi/include/openmm/internal/CustomAngleForceImpl.h

@@ -47,10 +47,10 @@ namespace OpenMM {
 
 class CustomAngleForceImpl : public ForceImpl {
 public:
-    CustomAngleForceImpl(CustomAngleForce& owner);
+    CustomAngleForceImpl(const CustomAngleForce& owner);
     ~CustomAngleForceImpl();
     void initialize(ContextImpl& context);
-    CustomAngleForce& getOwner() {
+    const CustomAngleForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -61,7 +61,7 @@ public:
     std::vector<std::string> getKernelNames();
     void updateParametersInContext(ContextImpl& context);
 private:
-    CustomAngleForce& owner;
+    const CustomAngleForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/CustomBondForceImpl.h

@@ -47,10 +47,10 @@ namespace OpenMM {
 
 class CustomBondForceImpl : public ForceImpl {
 public:
-    CustomBondForceImpl(CustomBondForce& owner);
+    CustomBondForceImpl(const CustomBondForce& owner);
     ~CustomBondForceImpl();
     void initialize(ContextImpl& context);
-    CustomBondForce& getOwner() {
+    const CustomBondForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -62,7 +62,7 @@ public:
     std::vector<std::pair<int, int> > getBondedParticles() const;
     void updateParametersInContext(ContextImpl& context);
 private:
-    CustomBondForce& owner;
+    const CustomBondForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/CustomCompoundBondForceImpl.h

@@ -50,10 +50,10 @@ namespace OpenMM {
 
 class OPENMM_EXPORT CustomCompoundBondForceImpl : public ForceImpl {
 public:
-    CustomCompoundBondForceImpl(CustomCompoundBondForce& owner);
+    CustomCompoundBondForceImpl(const CustomCompoundBondForce& owner);
     ~CustomCompoundBondForceImpl();
     void initialize(ContextImpl& context);
-    CustomCompoundBondForce& getOwner() {
+    const CustomCompoundBondForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -84,7 +84,7 @@ private:
     static Lepton::ExpressionTreeNode replaceFunctions(const Lepton::ExpressionTreeNode& node, std::map<std::string, int> atoms,
             std::map<std::string, std::vector<int> >& distances, std::map<std::string, std::vector<int> >& angles,
             std::map<std::string, std::vector<int> >& dihedrals);
-    CustomCompoundBondForce& owner;
+    const CustomCompoundBondForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/CustomExternalForceImpl.h

@@ -47,10 +47,10 @@ namespace OpenMM {
 
 class CustomExternalForceImpl : public ForceImpl {
 public:
-    CustomExternalForceImpl(CustomExternalForce& owner);
+    CustomExternalForceImpl(const CustomExternalForce& owner);
     ~CustomExternalForceImpl();
     void initialize(ContextImpl& context);
-    CustomExternalForce& getOwner() {
+    const CustomExternalForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -61,7 +61,7 @@ public:
     std::vector<std::string> getKernelNames();
     void updateParametersInContext(ContextImpl& context);
 private:
-    CustomExternalForce& owner;
+    const CustomExternalForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/CustomGBForceImpl.h

@@ -47,10 +47,10 @@ namespace OpenMM {
 
 class CustomGBForceImpl : public ForceImpl {
 public:
-    CustomGBForceImpl(CustomGBForce& owner);
+    CustomGBForceImpl(const CustomGBForce& owner);
     ~CustomGBForceImpl();
     void initialize(ContextImpl& context);
-    CustomGBForce& getOwner() {
+    const CustomGBForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -61,7 +61,7 @@ public:
     std::vector<std::string> getKernelNames();
     void updateParametersInContext(ContextImpl& context);
 private:
-    CustomGBForce& owner;
+    const CustomGBForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/CustomHbondForceImpl.h

@@ -50,10 +50,10 @@ namespace OpenMM {
 
 class OPENMM_EXPORT CustomHbondForceImpl : public ForceImpl {
 public:
-    CustomHbondForceImpl(CustomHbondForce& owner);
+    CustomHbondForceImpl(const CustomHbondForce& owner);
     ~CustomHbondForceImpl();
     void initialize(ContextImpl& context);
-    CustomHbondForce& getOwner() {
+    const CustomHbondForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -85,7 +85,7 @@ private:
     static Lepton::ExpressionTreeNode replaceFunctions(const Lepton::ExpressionTreeNode& node, std::map<std::string, int> atoms,
             std::map<std::string, std::vector<int> >& distances, std::map<std::string, std::vector<int> >& angles,
             std::map<std::string, std::vector<int> >& dihedrals);
-    CustomHbondForce& owner;
+    const CustomHbondForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/CustomNonbondedForceImpl.h

@@ -47,10 +47,10 @@ namespace OpenMM {
 
 class CustomNonbondedForceImpl : public ForceImpl {
 public:
-    CustomNonbondedForceImpl(CustomNonbondedForce& owner);
+    CustomNonbondedForceImpl(const CustomNonbondedForce& owner);
     ~CustomNonbondedForceImpl();
     void initialize(ContextImpl& context);
-    CustomNonbondedForce& getOwner() {
+    const CustomNonbondedForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -61,7 +61,7 @@ public:
     std::vector<std::string> getKernelNames();
     void updateParametersInContext(ContextImpl& context);
 private:
-    CustomNonbondedForce& owner;
+    const CustomNonbondedForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/CustomTorsionForceImpl.h

@@ -47,10 +47,10 @@ namespace OpenMM {
 
 class CustomTorsionForceImpl : public ForceImpl {
 public:
-    CustomTorsionForceImpl(CustomTorsionForce& owner);
+    CustomTorsionForceImpl(const CustomTorsionForce& owner);
     ~CustomTorsionForceImpl();
     void initialize(ContextImpl& context);
-    CustomTorsionForce& getOwner() {
+    const CustomTorsionForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -61,7 +61,7 @@ public:
     std::vector<std::string> getKernelNames();
     void updateParametersInContext(ContextImpl& context);
 private:
-    CustomTorsionForce& owner;
+    const CustomTorsionForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/ForceImpl.h

@@ -66,7 +66,7 @@ public:
     /**
      * Get the Force object from which this ForceImpl was created.
      */
-    virtual Force& getOwner() = 0;
+    virtual const Force& getOwner() const = 0;
     /**
      * This method is called at the beginning of each time step.  It give the ForceImpl a chance
      * to modify the state variables (positions, velocities, and parameters) stored in the

openmmapi/include/openmm/internal/GBSAOBCForceImpl.h

@@ -45,9 +45,9 @@ namespace OpenMM {
 
 class GBSAOBCForceImpl : public ForceImpl {
 public:
-    GBSAOBCForceImpl(GBSAOBCForce& owner);
+    GBSAOBCForceImpl(const GBSAOBCForce& owner);
     void initialize(ContextImpl& context);
-    GBSAOBCForce& getOwner() {
+    const GBSAOBCForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -60,7 +60,7 @@ public:
     std::vector<std::string> getKernelNames();
     void updateParametersInContext(ContextImpl& context);
 private:
-    GBSAOBCForce& owner;
+    const GBSAOBCForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/GBVIForceImpl.h

@@ -45,9 +45,9 @@ namespace OpenMM {
 
 class GBVIForceImpl : public ForceImpl {
 public:
-    GBVIForceImpl(GBVIForce& owner);
+    GBVIForceImpl(const GBVIForce& owner);
     void initialize(ContextImpl& context);
-    GBVIForce& getOwner() {
+    const GBVIForce& getOwner() const {
         return owner;
     }
     
@@ -68,7 +68,7 @@ public:
     }
     std::vector<std::string> getKernelNames();
 private:
-    GBVIForce& owner;
+    const GBVIForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/HarmonicAngleForceImpl.h

@@ -47,10 +47,10 @@ namespace OpenMM {
 
 class HarmonicAngleForceImpl : public ForceImpl {
 public:
-    HarmonicAngleForceImpl(HarmonicAngleForce& owner);
+    HarmonicAngleForceImpl(const HarmonicAngleForce& owner);
     ~HarmonicAngleForceImpl();
     void initialize(ContextImpl& context);
-    HarmonicAngleForce& getOwner() {
+    const HarmonicAngleForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -63,7 +63,7 @@ public:
     std::vector<std::string> getKernelNames();
     void updateParametersInContext(ContextImpl& context);
 private:
-    HarmonicAngleForce& owner;
+    const HarmonicAngleForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/HarmonicBondForceImpl.h

@@ -47,10 +47,10 @@ namespace OpenMM {
 
 class HarmonicBondForceImpl : public ForceImpl {
 public:
-    HarmonicBondForceImpl(HarmonicBondForce& owner);
+    HarmonicBondForceImpl(const HarmonicBondForce& owner);
     ~HarmonicBondForceImpl();
     void initialize(ContextImpl& context);
-    HarmonicBondForce& getOwner() {
+    const HarmonicBondForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -64,7 +64,7 @@ public:
     std::vector<std::pair<int, int> > getBondedParticles() const;
     void updateParametersInContext(ContextImpl& context);
 private:
-    HarmonicBondForce& owner;
+    const HarmonicBondForce& owner;
     Kernel kernel;
 };
 

openmmapi/include/openmm/internal/MonteCarloBarostatImpl.h

@@ -46,9 +46,9 @@ namespace OpenMM {
 
 class MonteCarloBarostatImpl : public ForceImpl {
 public:
-    MonteCarloBarostatImpl(MonteCarloBarostat& owner);
+    MonteCarloBarostatImpl(const MonteCarloBarostat& owner);
     void initialize(ContextImpl& context);
-    MonteCarloBarostat& getOwner() {
+    const MonteCarloBarostat& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context);
@@ -59,7 +59,7 @@ public:
     std::map<std::string, double> getDefaultParameters();
     std::vector<std::string> getKernelNames();
 private:
-    MonteCarloBarostat& owner;
+    const MonteCarloBarostat& owner;
     int step, numAttempted, numAccepted;
     double volumeScale;
     OpenMM_SFMT::SFMT random;

openmmapi/include/openmm/internal/NonbondedForceImpl.h

@@ -49,10 +49,10 @@ class System;
 
 class OPENMM_EXPORT NonbondedForceImpl : public ForceImpl {
 public:
-    NonbondedForceImpl(NonbondedForce& owner);
+    NonbondedForceImpl(const NonbondedForce& owner);
     ~NonbondedForceImpl();
     void initialize(ContextImpl& context);
-    NonbondedForce& getOwner() {
+    const NonbondedForce& getOwner() const {
         return owner;
     }
     void updateContextState(ContextImpl& context) {
@@ -83,7 +83,7 @@ private:
     class ErrorFunction;
     class EwaldErrorFunction;
     static int findZero(const ErrorFunction& f, int initialGuess);
-    NonbondedForce& owner;
+    const NonbondedForce& owner;
     Kernel kernel;
 };