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

openmmapi/src/CustomHbondForce.cpp

@@ -216,7 +216,7 @@ void CustomHbondForce::setFunctionParameters(int index, const std::string& name,
     functions[index].max = max;
 }
 
-ForceImpl* CustomHbondForce::createImpl() {
+ForceImpl* CustomHbondForce::createImpl() const {
     return new CustomHbondForceImpl(*this);
 }
 

openmmapi/src/CustomHbondForceImpl.cpp

@@ -71,7 +71,7 @@ public:
     }
 };
 
-CustomHbondForceImpl::CustomHbondForceImpl(CustomHbondForce& owner) : owner(owner) {
+CustomHbondForceImpl::CustomHbondForceImpl(const CustomHbondForce& owner) : owner(owner) {
 }
 
 CustomHbondForceImpl::~CustomHbondForceImpl() {
@@ -82,7 +82,7 @@ void CustomHbondForceImpl::initialize(ContextImpl& context) {
 
     // Check for errors in the specification of parameters and exclusions.
 
-    System& system = context.getSystem();
+    const System& system = context.getSystem();
     vector<set<int> > exclusions(owner.getNumDonors());
     vector<double> parameters;
     int numDonorParameters = owner.getNumPerDonorParameters();

openmmapi/src/CustomNonbondedForce.cpp

@@ -174,7 +174,7 @@ void CustomNonbondedForce::setFunctionParameters(int index, const std::string& n
     functions[index].max = max;
 }
 
-ForceImpl* CustomNonbondedForce::createImpl() {
+ForceImpl* CustomNonbondedForce::createImpl() const {
     return new CustomNonbondedForceImpl(*this);
 }
 

openmmapi/src/CustomNonbondedForceImpl.cpp

@@ -43,7 +43,7 @@ using std::set;
 using std::string;
 using std::stringstream;
 
-CustomNonbondedForceImpl::CustomNonbondedForceImpl(CustomNonbondedForce& owner) : owner(owner) {
+CustomNonbondedForceImpl::CustomNonbondedForceImpl(const CustomNonbondedForce& owner) : owner(owner) {
 }
 
 CustomNonbondedForceImpl::~CustomNonbondedForceImpl() {
@@ -54,7 +54,7 @@ void CustomNonbondedForceImpl::initialize(ContextImpl& context) {
 
     // Check for errors in the specification of parameters and exclusions.
 
-    System& system = context.getSystem();
+    const System& system = context.getSystem();
     if (owner.getNumParticles() != system.getNumParticles())
         throw OpenMMException("CustomNonbondedForce must have exactly as many particles as the System it belongs to.");
     vector<set<int> > exclusions(owner.getNumParticles());

openmmapi/src/CustomTorsionForce.cpp

@@ -118,7 +118,7 @@ void CustomTorsionForce::setTorsionParameters(int index, int particle1, int part
     torsions[index].particle4 = particle4;
 }
 
-ForceImpl* CustomTorsionForce::createImpl() {
+ForceImpl* CustomTorsionForce::createImpl() const {
     return new CustomTorsionForceImpl(*this);
 }
 

openmmapi/src/CustomTorsionForceImpl.cpp

@@ -43,7 +43,7 @@ using std::set;
 using std::string;
 using std::stringstream;
 
-CustomTorsionForceImpl::CustomTorsionForceImpl(CustomTorsionForce& owner) : owner(owner) {
+CustomTorsionForceImpl::CustomTorsionForceImpl(const CustomTorsionForce& owner) : owner(owner) {
 }
 
 CustomTorsionForceImpl::~CustomTorsionForceImpl() {
@@ -54,7 +54,7 @@ void CustomTorsionForceImpl::initialize(ContextImpl& context) {
 
     // Check for errors in the specification of bonds.
 
-    System& system = context.getSystem();
+    const System& system = context.getSystem();
     vector<double> parameters;
     int numParameters = owner.getNumPerTorsionParameters();
     for (int i = 0; i < owner.getNumTorsions(); i++) {

openmmapi/src/GBSAOBCForce.cpp

@@ -75,7 +75,7 @@ void GBSAOBCForce::setCutoffDistance(double distance) {
     cutoffDistance = distance;
 }
 
-ForceImpl* GBSAOBCForce::createImpl() {
+ForceImpl* GBSAOBCForce::createImpl() const {
     return new GBSAOBCForceImpl(*this);
 }
 

openmmapi/src/GBSAOBCForceImpl.cpp

@@ -38,7 +38,7 @@
 using namespace OpenMM;
 using std::vector;
 
-GBSAOBCForceImpl::GBSAOBCForceImpl(GBSAOBCForce& owner) : owner(owner) {
+GBSAOBCForceImpl::GBSAOBCForceImpl(const GBSAOBCForce& owner) : owner(owner) {
 }
 
 void GBSAOBCForceImpl::initialize(ContextImpl& context) {

openmmapi/src/GBVIForce.cpp

@@ -124,6 +124,6 @@ void GBVIForce::getBondParameters(int index, int& bondIndex1, int& bondIndex2, d
     bondLength = bonds[index].bondLength;
 }
 
-ForceImpl* GBVIForce::createImpl() {
+ForceImpl* GBVIForce::createImpl() const {
     return new GBVIForceImpl(*this);
 }

openmmapi/src/GBVIForceImpl.cpp

@@ -41,7 +41,7 @@
 using namespace OpenMM;
 using std::vector;
 
-GBVIForceImpl::GBVIForceImpl(GBVIForce& owner) : owner(owner) {
+GBVIForceImpl::GBVIForceImpl(const GBVIForce& owner) : owner(owner) {
 }
 
 void GBVIForceImpl::initialize(ContextImpl& context) {
@@ -49,7 +49,7 @@ void GBVIForceImpl::initialize(ContextImpl& context) {
     if (owner.getNumParticles() != context.getSystem().getNumParticles())
         throw OpenMMException("GBVIForce must have exactly as many particles as the System it belongs to.");
     
-    System& system            = context.getSystem();
+    const System& system      = context.getSystem();
     int     numberOfParticles = owner.getNumParticles();
     int numberOfBonds         = owner.getNumBonds();
 
@@ -109,13 +109,14 @@ void GBVIForceImpl::initialize(ContextImpl& context) {
     kernel.getAs<CalcGBVIForceKernel>().initialize(context.getSystem(), owner, scaledRadii);
 }
 
+/*
 int GBVIForceImpl::getBondsFromForces(ContextImpl& context) {
 
     // load 1-2 atom pairs along w/ bond distance using HarmonicBondForce & constraints
     
-    System& system            = context.getSystem();
+    const System& system = context.getSystem();
     for (int i = 0; i < system.getNumForces(); i++) {
-        if (dynamic_cast<HarmonicBondForce*>(&system.getForce(i)) != NULL) {
+        if (dynamic_cast<const HarmonicBondForce*>(&system.getForce(i)) != NULL) {
             const HarmonicBondForce& force = dynamic_cast<const HarmonicBondForce&>(system.getForce(i));
             for (int j = 0; j < force.getNumBonds(); ++j) {
                 int particle1, particle2;
@@ -142,6 +143,7 @@ int GBVIForceImpl::getBondsFromForces(ContextImpl& context) {
 
     return 0;
 }
+*/
 
 #define GBVIDebug 0
 

openmmapi/src/HarmonicAngleForce.cpp

@@ -63,7 +63,7 @@ void HarmonicAngleForce::setAngleParameters(int index, int particle1, int partic
     angles[index].k = k;
 }
 
-ForceImpl* HarmonicAngleForce::createImpl() {
+ForceImpl* HarmonicAngleForce::createImpl() const {
     return new HarmonicAngleForceImpl(*this);
 }
 

openmmapi/src/HarmonicAngleForceImpl.cpp

@@ -38,7 +38,7 @@ using std::pair;
 using std::vector;
 using std::set;
 
-HarmonicAngleForceImpl::HarmonicAngleForceImpl(HarmonicAngleForce& owner) : owner(owner) {
+HarmonicAngleForceImpl::HarmonicAngleForceImpl(const HarmonicAngleForce& owner) : owner(owner) {
 }
 
 HarmonicAngleForceImpl::~HarmonicAngleForceImpl() {

openmmapi/src/HarmonicBondForce.cpp

@@ -61,7 +61,7 @@ void HarmonicBondForce::setBondParameters(int index, int particle1, int particle
     bonds[index].k = k;
 }
 
-ForceImpl* HarmonicBondForce::createImpl() {
+ForceImpl* HarmonicBondForce::createImpl() const {
     return new HarmonicBondForceImpl(*this);
 }
 

openmmapi/src/HarmonicBondForceImpl.cpp

@@ -38,7 +38,7 @@ using std::pair;
 using std::vector;
 using std::set;
 
-HarmonicBondForceImpl::HarmonicBondForceImpl(HarmonicBondForce& owner) : owner(owner) {
+HarmonicBondForceImpl::HarmonicBondForceImpl(const HarmonicBondForce& owner) : owner(owner) {
 }
 
 HarmonicBondForceImpl::~HarmonicBondForceImpl() {

openmmapi/src/LocalEnergyMinimizer.cpp

@@ -102,7 +102,7 @@ static lbfgsfloatval_t evaluate(void *instance, const lbfgsfloatval_t *x, lbfgsf
 }
 
 void LocalEnergyMinimizer::minimize(Context& context, double tolerance, int maxIterations) {
-    System& system = context.getSystem();
+    const System& system = context.getSystem();
     int numParticles = system.getNumParticles();
     lbfgsfloatval_t *x = lbfgs_malloc(numParticles*3);
     if (x == NULL)

openmmapi/src/MonteCarloBarostat.cpp

@@ -40,6 +40,6 @@ MonteCarloBarostat::MonteCarloBarostat(double defaultPressure, double temperatur
     setRandomNumberSeed((int) time(NULL));
 }
 
-ForceImpl* MonteCarloBarostat::createImpl() {
+ForceImpl* MonteCarloBarostat::createImpl() const {
     return new MonteCarloBarostatImpl(*this);
 }

openmmapi/src/MonteCarloBarostatImpl.cpp

@@ -45,7 +45,7 @@ const float AVOGADRO = 6.0221367e23f;
 const float RGAS = BOLTZMANN*AVOGADRO; // (J/(mol K))
 const float BOLTZ = RGAS/1000;         // (kJ/(mol K))
 
-MonteCarloBarostatImpl::MonteCarloBarostatImpl(MonteCarloBarostat& owner) : owner(owner), step(0) {
+MonteCarloBarostatImpl::MonteCarloBarostatImpl(const MonteCarloBarostat& owner) : owner(owner), step(0) {
 }
 
 void MonteCarloBarostatImpl::initialize(ContextImpl& context) {

openmmapi/src/NonbondedForce.cpp

@@ -145,7 +145,7 @@ void NonbondedForce::setExceptionParameters(int index, int particle1, int partic
     exceptions[index].epsilon = epsilon;
 }
 
-ForceImpl* NonbondedForce::createImpl() {
+ForceImpl* NonbondedForce::createImpl() const {
     return new NonbondedForceImpl(*this);
 }
 

openmmapi/src/NonbondedForceImpl.cpp

@@ -43,7 +43,7 @@
 using namespace OpenMM;
 using namespace std;
 
-NonbondedForceImpl::NonbondedForceImpl(NonbondedForce& owner) : owner(owner) {
+NonbondedForceImpl::NonbondedForceImpl(const NonbondedForce& owner) : owner(owner) {
 }
 
 NonbondedForceImpl::~NonbondedForceImpl() {
@@ -54,7 +54,7 @@ void NonbondedForceImpl::initialize(ContextImpl& context) {
 
     // Check for errors in the specification of exceptions.
 
-    System& system = context.getSystem();
+    const System& system = context.getSystem();
     if (owner.getNumParticles() != system.getNumParticles())
         throw OpenMMException("NonbondedForce must have exactly as many particles as the System it belongs to.");
     vector<set<int> > exceptions(owner.getNumParticles());

openmmapi/src/PeriodicTorsionForce.cpp

@@ -67,7 +67,7 @@ void PeriodicTorsionForce::setTorsionParameters(int index, int particle1, int pa
     periodicTorsions[index].k = k;
 }
 
-ForceImpl* PeriodicTorsionForce::createImpl() {
+ForceImpl* PeriodicTorsionForce::createImpl() const {
     return new PeriodicTorsionForceImpl(*this);
 }