Added name property to Forces (#3049)

serialization/tests/TestSerializeMonteCarloBarostat.cpp

@@ -43,6 +43,7 @@ void testSerialization() {
 
     MonteCarloBarostat force(25.5, 250.0, 14);
     force.setForceGroup(3);
+    force.setName("custom name");
     force.setRandomNumberSeed(3);
 
     // Serialize and then deserialize it.
@@ -55,6 +56,7 @@ void testSerialization() {
 
     MonteCarloBarostat& force2 = *copy;
     ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
+    ASSERT_EQUAL(force.getName(), force2.getName());
     ASSERT_EQUAL(force.getDefaultPressure(), force2.getDefaultPressure());
     ASSERT_EQUAL(force.getDefaultTemperature(), force2.getDefaultTemperature());
     ASSERT_EQUAL(force.getFrequency(), force2.getFrequency());

serialization/tests/TestSerializeMonteCarloMembraneBarostat.cpp

@@ -43,6 +43,7 @@ void testSerialization() {
 
     MonteCarloMembraneBarostat force(25.5, 11.2, 250.0, MonteCarloMembraneBarostat::XYAnisotropic, MonteCarloMembraneBarostat::ZFixed, 14);
     force.setForceGroup(3);
+    force.setName("custom name");
     force.setRandomNumberSeed(3);
 
     // Serialize and then deserialize it.
@@ -55,6 +56,7 @@ void testSerialization() {
 
     MonteCarloMembraneBarostat& force2 = *copy;
     ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
+    ASSERT_EQUAL(force.getName(), force2.getName());
     ASSERT_EQUAL(force.getDefaultPressure(), force2.getDefaultPressure());
     ASSERT_EQUAL(force.getDefaultSurfaceTension(), force2.getDefaultSurfaceTension());
     ASSERT_EQUAL(force.getDefaultTemperature(), force2.getDefaultTemperature());

serialization/tests/TestSerializeNonbondedForce.cpp

@@ -43,6 +43,7 @@ void testSerialization() {
 
     NonbondedForce force;
     force.setForceGroup(3);
+    force.setName("custom name");
     force.setNonbondedMethod(NonbondedForce::CutoffPeriodic);
     force.setSwitchingDistance(1.5);
     force.setUseSwitchingFunction(true);
@@ -77,6 +78,7 @@ void testSerialization() {
 
     NonbondedForce& force2 = *copy;
     ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
+    ASSERT_EQUAL(force.getName(), force2.getName());
     ASSERT_EQUAL(force.getNonbondedMethod(), force2.getNonbondedMethod());
     ASSERT_EQUAL(force.getSwitchingDistance(), force2.getSwitchingDistance());
     ASSERT_EQUAL(force.getUseSwitchingFunction(), force2.getUseSwitchingFunction());

serialization/tests/TestSerializePeriodicTorsionForce.cpp

@@ -43,6 +43,7 @@ void testSerialization() {
 
     PeriodicTorsionForce force;
     force.setForceGroup(3);
+    force.setName("custom name");
     force.addTorsion(0, 1, 2, 3, 2, 1.0, 2.0);
     force.addTorsion(0, 2, 3, 4, 2, 2.0, 2.1);
     force.addTorsion(2, 3, 4, 7, 1, 3.0, 2.2);
@@ -59,6 +60,7 @@ void testSerialization() {
 
     PeriodicTorsionForce& force2 = *copy;
     ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
+    ASSERT_EQUAL(force.getName(), force2.getName());
     ASSERT_EQUAL(force.usesPeriodicBoundaryConditions(), force2.usesPeriodicBoundaryConditions());
     ASSERT_EQUAL(force.getNumTorsions(), force2.getNumTorsions());
     for (int i = 0; i < force.getNumTorsions(); i++) {

serialization/tests/TestSerializeRBTorsionForce.cpp

@@ -43,6 +43,7 @@ void testSerialization() {
 
     RBTorsionForce force;
     force.setForceGroup(3);
+    force.setName("custom name");
     force.addTorsion(0, 1, 2, 3, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6);
     force.addTorsion(0, 2, 3, 4, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7);
     force.addTorsion(2, 3, 4, 7, -1, -2, -3, 1.1, 2.2, 3.3);
@@ -58,6 +59,7 @@ void testSerialization() {
 
     RBTorsionForce& force2 = *copy;
     ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
+    ASSERT_EQUAL(force.getName(), force2.getName());
     ASSERT_EQUAL(force.usesPeriodicBoundaryConditions(), force2.usesPeriodicBoundaryConditions());
     ASSERT_EQUAL(force.getNumTorsions(), force2.getNumTorsions());
     for (int i = 0; i < force.getNumTorsions(); i++) {

serialization/tests/TestSerializeRMSDForce.cpp

@@ -49,6 +49,7 @@ void testSerialization() {
         particles.push_back(i*i);
     RMSDForce force(refPos, particles);
     force.setForceGroup(3);
+    force.setName("custom name");
 
     // Serialize and then deserialize it.
 
@@ -60,6 +61,7 @@ void testSerialization() {
 
     RMSDForce& force2 = *copy;
     ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
+    ASSERT_EQUAL(force.getName(), force2.getName());
     ASSERT_EQUAL(force.getReferencePositions().size(), force2.getReferencePositions().size());
     for (int i = 0; i < force.getReferencePositions().size(); i++)
         ASSERT_EQUAL_VEC(force.getReferencePositions()[i], force2.getReferencePositions()[i], 0.0);

wrappers/python/openmm/app/forcefield.py

@@ -2569,6 +2569,7 @@ class LennardJonesGenerator(object):
         self.force.addTabulatedFunction('acoef', mm.Discrete2DFunction(numLjTypes, numLjTypes, acoef))
         self.force.addTabulatedFunction('bcoef', mm.Discrete2DFunction(numLjTypes, numLjTypes, bcoef))
         self.force.addPerParticleParameter('type')
+        self.force.setName('LennardJones')
         if nonbondedMethod in [CutoffPeriodic, Ewald, PME, LJPME]:
             self.force.setNonbondedMethod(mm.CustomNonbondedForce.CutoffPeriodic)
         elif nonbondedMethod is NoCutoff:
@@ -2614,6 +2615,7 @@ class LennardJonesGenerator(object):
             bonded = mm.CustomBondForce('%g*epsilon*((sigma/r)^12-(sigma/r)^6)' % (4*self.lj14scale))
             bonded.addPerBondParameter('sigma')
             bonded.addPerBondParameter('epsilon')
+            bonded.setName('LennardJones14')
             sys.addForce(bonded)
             skip = set(tuple(forceCopy.getExclusionParticles(i)) for i in range(forceCopy.getNumExclusions()))
             for i in range(self.force.getNumExclusions()):
@@ -3340,6 +3342,7 @@ class AmoebaBondGenerator(object):
             force = mm.CustomBondForce(energy)
             force.addPerBondParameter('r0')
             force.addPerBondParameter('k')
+            force.setName('AmoebaBond')
             sys.addForce(force)
         else:
             force = existing[0]
@@ -3474,6 +3477,7 @@ class AmoebaAngleGenerator(object):
             force = mm.CustomAngleForce(energy)
             force.addPerAngleParameter('theta0')
             force.addPerAngleParameter('k')
+            force.setName('AmoebaAngle')
             sys.addForce(force)
         else:
             force = existing[0]
@@ -3543,6 +3547,7 @@ class AmoebaAngleGenerator(object):
             force = mm.CustomCompoundBondForce(4, energy)
             force.addPerBondParameter("theta0")
             force.addPerBondParameter("k")
+            force.setName('AmoebaInPlaneAngle')
             sys.addForce(force)
         else:
             force = existing[0]
@@ -3706,6 +3711,7 @@ class AmoebaOutOfPlaneBendGenerator(object):
         if len(existing) == 0:
             force = mm.CustomCompoundBondForce(4, energy)
             force.addPerBondParameter("k")
+            force.setName('AmoebaOutOfPlaneBend')
             sys.addForce(force)
         else:
             force = existing[0]
@@ -4014,6 +4020,7 @@ class AmoebaPiTorsionGenerator(object):
         if len(existing) == 0:
             force = mm.CustomCompoundBondForce(6, energy)
             force.addPerBondParameter('k')
+            force.setName('AmoebaPiTorsion')
             sys.addForce(force)
         else:
             force = existing[0]
@@ -4398,6 +4405,7 @@ class AmoebaStretchBendGenerator(object):
             force.addPerBondParameter("theta0")
             force.addPerBondParameter("k1")
             force.addPerBondParameter("k2")
+            force.setName('AmoebaStretchBend')
             sys.addForce(force)
         else:
             force = existing[0]