Updated Python API for AmoebaVdwForce

wrappers/python/simtk/openmm/app/forcefield.py

@@ -4509,12 +4509,21 @@ class AmoebaVdwGenerator(object):
 
     def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args):
 
+        potentialMap = {'BUFFERED-14-7':0, 'LENNARD-JONES':1}
         sigmaMap = {'ARITHMETIC':1, 'GEOMETRIC':1, 'CUBIC-MEAN':1}
         epsilonMap = {'ARITHMETIC':1, 'GEOMETRIC':1, 'HARMONIC':1, 'W-H':1, 'HHG':1}
 
         force = mm.AmoebaVdwForce()
         sys.addForce(force)
 
+        # Potential function
+
+        if (self.type.upper() in potentialMap):
+            force.setPotentialFunction(potentialMap[self.type.upper()])
+        else:
+            stringList = ' '.join(str(x) for x in potentialMap.keys())
+            raise ValueError("AmoebaVdwGenerator: potential type %s not recognized; valid values are %s; using default." % (self.type, stringList))
+
         # sigma and epsilon combining rules
 
         if ('sigmaCombiningRule' in args):

wrappers/python/src/swig_doxygen/swigInputConfig.py

@@ -325,10 +325,13 @@ UNITS = {
 ("AmoebaVdwForce",                        "getEpsilonCombiningRule")                       :  ( None, ()),
 ("AmoebaVdwForce",                        "getParticleExclusions")                         :  ( None, ()),
 ("AmoebaVdwForce",                        "getAlchemicalMethod")                           :  ( None, ()),
+("AmoebaVdwForce",                        "getPotentialFunction")                          :  ( None, ()),
 ("AmoebaVdwForce",                        "getSoftcorePower")                              :  ( None, ()),
 ("AmoebaVdwForce",                        "getSoftcoreAlpha")                              :  ( None, ()),
 ("AmoebaVdwForce",                        "getCutoff")                                     :  ( 'unit.nanometer', ()),
-("AmoebaVdwForce",                        "getParticleParameters")                         :  ( None, (None, 'unit.nanometer', 'unit.kilojoule_per_mole', None, None)),
+("AmoebaVdwForce",                        "getParticleParameters")                         :  ( None, (None, 'unit.nanometer', 'unit.kilojoule_per_mole', None, None, None)),
+("AmoebaVdwForce",                        "getParticleTypeParameters")                     :  ( None, (None, 'unit.nanometer', 'unit.kilojoule_per_mole')),
+("AmoebaVdwForce",                        "getTypePairParameters")                         :  ( None, (None, None, None, 'unit.nanometer', 'unit.kilojoule_per_mole')),
 
 ("AmoebaWcaDispersionForce",              "getParticleParameters")                         :  ( None, ('unit.nanometer', 'unit.kilojoule_per_mole')),
 ("AmoebaWcaDispersionForce",              "getAwater")                                     :  ( '1/(unit.nanometer*unit.nanometer*unit.nanometer)',()),