Add tests for the new usesPeriodicBoundaryConditions API function to the

Reference platform.

platforms/reference/tests/TestReferenceCMAPTorsionForce.cpp

@@ -64,6 +64,8 @@ void testCMAPTorsions() {
     periodic->addTorsion(0, 1, 2, 3, 2, M_PI/4, 1.5);
     periodic->addTorsion(1, 2, 3, 4, 3, M_PI/3, 2.0);
     system1.addForce(periodic);
+    ASSERT(!periodic->usesPeriodicBoundaryConditions());
+    ASSERT(!system1.usesPeriodicBoundaryConditions());
     System system2;
     for (int i = 0; i < 5; i++)
         system2.addParticle(1.0);
@@ -81,6 +83,8 @@ void testCMAPTorsions() {
     cmap->addMap(mapSize, mapEnergy);
     cmap->addTorsion(0, 0, 1, 2, 3, 1, 2, 3, 4);
     system2.addForce(cmap);
+    ASSERT(!cmap->usesPeriodicBoundaryConditions());
+    ASSERT(!system2.usesPeriodicBoundaryConditions());
 
     // Set the atoms in various positions, and verify that both systems give equal forces and energy.
 

platforms/reference/tests/TestReferenceCustomAngleForce.cpp

@@ -71,6 +71,8 @@ void testAngles() {
     parameters[1] = 0.5;
     custom->addAngle(1, 2, 3, parameters);
     customSystem.addForce(custom);
+    ASSERT(!custom->usesPeriodicBoundaryConditions());
+    ASSERT(!customSystem.usesPeriodicBoundaryConditions());
 
     // Create an identical system using a HarmonicAngleForce.
 

platforms/reference/tests/TestReferenceCustomBondForce.cpp

@@ -67,6 +67,8 @@ void testBonds() {
     parameters[1] = 0.7;
     forceField->addBond(1, 2, parameters);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(3);
     positions[0] = Vec3(0, 2, 0);

platforms/reference/tests/TestReferenceCustomCompoundBondForce.cpp

@@ -85,6 +85,8 @@ void testBond() {
     parameters[5] = 1.3;
     custom->addBond(particles, parameters);
     customSystem.addForce(custom);
+    ASSERT(!custom->usesPeriodicBoundaryConditions());
+    ASSERT(!customSystem.usesPeriodicBoundaryConditions());
 
     // Create an identical system using standard forces.
 

platforms/reference/tests/TestReferenceCustomExternalForce.cpp

@@ -67,6 +67,8 @@ void testForce() {
     parameters[1] = 3.0;
     forceField->addParticle(2, parameters);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(3);
     positions[0] = Vec3(0, 2, 0);

platforms/reference/tests/TestReferenceCustomGBForce.cpp

@@ -135,6 +135,17 @@ void testOBC(GBSAOBCForce::NonbondedMethod obcMethod, CustomGBForce::NonbondedMe
     custom->setNonbondedMethod(customMethod);
     standardSystem.addForce(obc);
     customSystem.addForce(custom);
+    if (customMethod == CustomGBForce::CutoffPeriodic) {
+        ASSERT(custom->usesPeriodicBoundaryConditions());
+        ASSERT(obc->usesPeriodicBoundaryConditions());
+        ASSERT(standardSystem.usesPeriodicBoundaryConditions());
+        ASSERT(customSystem.usesPeriodicBoundaryConditions());
+    } else {
+        ASSERT(!custom->usesPeriodicBoundaryConditions());
+        ASSERT(!obc->usesPeriodicBoundaryConditions());
+        ASSERT(!standardSystem.usesPeriodicBoundaryConditions());
+        ASSERT(!customSystem.usesPeriodicBoundaryConditions());
+    }
     VerletIntegrator integrator1(0.01);
     VerletIntegrator integrator2(0.01);
     Context context1(standardSystem, integrator1, platform);

platforms/reference/tests/TestReferenceCustomHbondForce.cpp

@@ -83,6 +83,8 @@ void testHbond() {
     custom->addAcceptor(2, 3, 4, parameters);
     custom->setCutoffDistance(10.0);
     customSystem.addForce(custom);
+    ASSERT(!custom->usesPeriodicBoundaryConditions());
+    ASSERT(!customSystem.usesPeriodicBoundaryConditions());
 
     // Create an identical system using HarmonicBondForce, HarmonicAngleForce, and PeriodicTorsionForce.
 

platforms/reference/tests/TestReferenceCustomManyParticleForce.cpp

@@ -63,6 +63,13 @@ void validateAxilrodTeller(CustomManyParticleForce* force, const vector<Vec3>& p
         system.addParticle(1.0);
     system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
     system.addForce(force);
+    if (force->getNonbondedMethod() == CustomManyParticleForce::CutoffPeriodic) {
+        ASSERT(force->usesPeriodicBoundaryConditions());
+        ASSERT(system.usesPeriodicBoundaryConditions());
+    } else {
+        ASSERT(!force->usesPeriodicBoundaryConditions());
+        ASSERT(!system.usesPeriodicBoundaryConditions());
+    }
     VerletIntegrator integrator(0.001);
     ReferencePlatform platform;
     Context context(system, integrator, platform);

platforms/reference/tests/TestReferenceCustomNonbondedForce.cpp

@@ -184,6 +184,8 @@ void testCutoff() {
     forceField->setNonbondedMethod(CustomNonbondedForce::CutoffNonPeriodic);
     forceField->setCutoffDistance(2.5);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(3);
     positions[0] = Vec3(0, 0, 0);
@@ -213,6 +215,8 @@ void testPeriodic() {
     forceField->setCutoffDistance(2.0);
     system.setDefaultPeriodicBoxVectors(Vec3(4, 0, 0), Vec3(0, 4, 0), Vec3(0, 0, 4));
     system.addForce(forceField);
+    ASSERT(forceField->usesPeriodicBoundaryConditions());
+    ASSERT(system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(3);
     positions[0] = Vec3(0, 0, 0);
@@ -531,6 +535,8 @@ void testCoulombLennardJones() {
     customNonbonded->setNonbondedMethod(CustomNonbondedForce::NoCutoff);
     standardSystem.addForce(standardNonbonded);
     customSystem.addForce(customNonbonded);
+    ASSERT(!customNonbonded->usesPeriodicBoundaryConditions());
+    ASSERT(!customSystem.usesPeriodicBoundaryConditions());
     VerletIntegrator integrator1(0.01);
     VerletIntegrator integrator2(0.01);
     Context context1(standardSystem, integrator1, platform);

platforms/reference/tests/TestReferenceCustomTorsionForce.cpp

@@ -75,6 +75,8 @@ void testTorsions() {
     parameters[1] = 2;
     custom->addTorsion(1, 2, 3, 4, parameters);
     customSystem.addForce(custom);
+    ASSERT(!custom->usesPeriodicBoundaryConditions());
+    ASSERT(!customSystem.usesPeriodicBoundaryConditions());
 
     // Create an identical system using a PeriodicTorsionForce.
 

platforms/reference/tests/TestReferenceGBSAOBCForce.cpp

@@ -58,6 +58,8 @@ void testSingleParticle() {
     GBSAOBCForce* forceField = new GBSAOBCForce();
     forceField->addParticle(0.5, 0.15, 1);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(1);
     positions[0] = Vec3(0, 0, 0);
@@ -96,6 +98,8 @@ void testGlobalSettings() {
     forceField->setSolventDielectric(solventDielectric);
     forceField->setSurfaceAreaEnergy(surfaceAreaEnergy);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(1);
     positions[0] = Vec3(0, 0, 0);
@@ -136,22 +140,34 @@ void testCutoffAndPeriodic() {
 
     nonbonded->setNonbondedMethod(NonbondedForce::CutoffNonPeriodic);
     gbsa->setNonbondedMethod(GBSAOBCForce::CutoffNonPeriodic);
+    ASSERT(!nonbonded->usesPeriodicBoundaryConditions());
+    ASSERT(!gbsa->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     context.setPositions(positions);
     State state1 = context.getState(State::Forces);
     nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
     gbsa->setNonbondedMethod(GBSAOBCForce::CutoffPeriodic);
+    ASSERT(nonbonded->usesPeriodicBoundaryConditions());
+    ASSERT(gbsa->usesPeriodicBoundaryConditions());
+    ASSERT(system.usesPeriodicBoundaryConditions());
     context.reinitialize();
     context.setPositions(positions);
     State state2 = context.getState(State::Forces);
     positions[1][0]+= boxSize;
     nonbonded->setNonbondedMethod(NonbondedForce::CutoffNonPeriodic);
     gbsa->setNonbondedMethod(GBSAOBCForce::CutoffNonPeriodic);
+    ASSERT(!nonbonded->usesPeriodicBoundaryConditions());
+    ASSERT(!gbsa->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     context.reinitialize();
     context.setPositions(positions);
     State state3 = context.getState(State::Forces);
     nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
     gbsa->setNonbondedMethod(GBSAOBCForce::CutoffPeriodic);
+    ASSERT(nonbonded->usesPeriodicBoundaryConditions());
+    ASSERT(gbsa->usesPeriodicBoundaryConditions());
+    ASSERT(system.usesPeriodicBoundaryConditions());
     context.reinitialize();
     context.setPositions(positions);
     State state4 = context.getState(State::Forces);

platforms/reference/tests/TestReferenceGBVIForce.cpp

@@ -66,6 +66,8 @@ void testSingleParticle() {
     double gamma          =  1.0;
     forceField->addParticle(charge, radius, gamma);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
 
     Context context(system, integrator, platform);
     vector<Vec3> positions(1);

platforms/reference/tests/TestReferenceHarmonicAngleForce.cpp

@@ -60,6 +60,8 @@ void testAngles() {
     forceField->addAngle(0, 1, 2, PI_M/3, 1.1);
     forceField->addAngle(1, 2, 3, PI_M/2, 1.2);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(4);
     positions[0] = Vec3(0, 1, 0);

platforms/reference/tests/TestReferenceHarmonicBondForce.cpp

@@ -59,6 +59,8 @@ void testBonds() {
     forceField->addBond(0, 1, 1.5, 0.8);
     forceField->addBond(1, 2, 1.2, 0.7);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(3);
     positions[0] = Vec3(0, 2, 0);

platforms/reference/tests/TestReferenceNonbondedForce.cpp

@@ -59,6 +59,8 @@ void testCoulomb() {
     forceField->addParticle(0.5, 1, 0);
     forceField->addParticle(-1.5, 1, 0);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(2);
     positions[0] = Vec3(0, 0, 0);
@@ -82,6 +84,8 @@ void testLJ() {
     forceField->addParticle(0, 1.2, 1);
     forceField->addParticle(0, 1.4, 2);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(2);
     positions[0] = Vec3(0, 0, 0);
@@ -201,6 +205,8 @@ void testCutoff() {
     const double eps = 50.0;
     forceField->setReactionFieldDielectric(eps);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(3);
     positions[0] = Vec3(0, 0, 0);
@@ -252,6 +258,8 @@ void testCutoff14() {
             second14 = i;
     }
     system.addForce(nonbonded);
+    ASSERT(!nonbonded->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(5);
     positions[0] = Vec3(0, 0, 0);
@@ -333,6 +341,8 @@ void testPeriodic() {
     nonbonded->setCutoffDistance(cutoff);
     system.setDefaultPeriodicBoxVectors(Vec3(4, 0, 0), Vec3(0, 4, 0), Vec3(0, 0, 4));
     system.addForce(nonbonded);
+    ASSERT(nonbonded->usesPeriodicBoundaryConditions());
+    ASSERT(system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(3);
     positions[0] = Vec3(0, 0, 0);
@@ -376,6 +386,8 @@ void testDispersionCorrection() {
     nonbonded->setCutoffDistance(cutoff);
     system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
     system.addForce(nonbonded);
+    ASSERT(nonbonded->usesPeriodicBoundaryConditions());
+    ASSERT(system.usesPeriodicBoundaryConditions());
 
     // See if the correction has the correct value.
 
@@ -435,6 +447,13 @@ void testSwitchingFunction(NonbondedForce::NonbondedMethod method) {
     nonbonded->setSwitchingDistance(1.5);
     nonbonded->setUseDispersionCorrection(false);
     system.addForce(nonbonded);
+    if (method == NonbondedForce::PME) {
+        ASSERT(nonbonded->usesPeriodicBoundaryConditions());
+        ASSERT(system.usesPeriodicBoundaryConditions());
+    } else {
+        ASSERT(!nonbonded->usesPeriodicBoundaryConditions());
+        ASSERT(!system.usesPeriodicBoundaryConditions());
+    }
     Context context(system, integrator, platform);
     vector<Vec3> positions(2);
     positions[0] = Vec3(0, 0, 0);

platforms/reference/tests/TestReferencePeriodicTorsionForce.cpp

@@ -59,6 +59,8 @@ void testPeriodicTorsions() {
     PeriodicTorsionForce* forceField = new PeriodicTorsionForce();
     forceField->addTorsion(0, 1, 2, 3, 2, PI_M/3, 1.1);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(4);
     positions[0] = Vec3(0, 1, 0);

platforms/reference/tests/TestReferenceRBTorsionForce.cpp

@@ -59,6 +59,8 @@ void testRBTorsions() {
     RBTorsionForce* forceField = new RBTorsionForce();
     forceField->addTorsion(0, 1, 2, 3, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6);
     system.addForce(forceField);
+    ASSERT(!forceField->usesPeriodicBoundaryConditions());
+    ASSERT(!system.usesPeriodicBoundaryConditions());
     Context context(system, integrator, platform);
     vector<Vec3> positions(4);
     positions[0] = Vec3(0, 1, 0);