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Unverified Commit b71e92d9 authored by peastman's avatar peastman Committed by GitHub
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Merge pull request #2376 from peastman/methodmap 

Force generators that don't use PME still accept it as a nonbonded method
parents bc821ce1 4b0ac471
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Showing with 22 additions and 7 deletions
wrappers/python/simtk/openmm/app/forcefield.py
View file @ b71e92d9
...@@ -2562,9 +2562,12 @@ class GBSAOBCGenerator(object): ...@@ -2562,9 +2562,12 @@ class GBSAOBCGenerator(object):
generator.params.parseDefinitions(element) generator.params.parseDefinitions(element)
def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args):
methodMap = {NoCutoff:mm.NonbondedForce.NoCutoff, methodMap = {NoCutoff:mm.GBSAOBCForce.NoCutoff,
CutoffNonPeriodic:mm.NonbondedForce.CutoffNonPeriodic, CutoffNonPeriodic:mm.GBSAOBCForce.CutoffNonPeriodic,
CutoffPeriodic:mm.NonbondedForce.CutoffPeriodic} CutoffPeriodic:mm.GBSAOBCForce.CutoffPeriodic,
Ewald:mm.GBSAOBCForce.CutoffPeriodic,
PME:mm.GBSAOBCForce.CutoffPeriodic,
LJPME:mm.GBSAOBCForce.CutoffPeriodic}
if nonbondedMethod not in methodMap: if nonbondedMethod not in methodMap:
raise ValueError('Illegal nonbonded method for GBSAOBCForce') raise ValueError('Illegal nonbonded method for GBSAOBCForce')
force = mm.GBSAOBCForce() force = mm.GBSAOBCForce()
...@@ -2799,7 +2802,10 @@ class CustomNonbondedGenerator(object): ...@@ -2799,7 +2802,10 @@ class CustomNonbondedGenerator(object):
def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args):
methodMap = {NoCutoff:mm.CustomNonbondedForce.NoCutoff, methodMap = {NoCutoff:mm.CustomNonbondedForce.NoCutoff,
CutoffNonPeriodic:mm.CustomNonbondedForce.CutoffNonPeriodic, CutoffNonPeriodic:mm.CustomNonbondedForce.CutoffNonPeriodic,
CutoffPeriodic:mm.CustomNonbondedForce.CutoffPeriodic} CutoffPeriodic:mm.CustomNonbondedForce.CutoffPeriodic,
Ewald:mm.CustomNonbondedForce.CutoffPeriodic,
PME:mm.CustomNonbondedForce.CutoffPeriodic,
LJPME:mm.CustomNonbondedForce.CutoffPeriodic}
if nonbondedMethod not in methodMap: if nonbondedMethod not in methodMap:
raise ValueError('Illegal nonbonded method for CustomNonbondedForce') raise ValueError('Illegal nonbonded method for CustomNonbondedForce')
force = mm.CustomNonbondedForce(self.energy) force = mm.CustomNonbondedForce(self.energy)
...@@ -2859,7 +2865,10 @@ class CustomGBGenerator(object): ...@@ -2859,7 +2865,10 @@ class CustomGBGenerator(object):
def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args):
methodMap = {NoCutoff:mm.CustomGBForce.NoCutoff, methodMap = {NoCutoff:mm.CustomGBForce.NoCutoff,
CutoffNonPeriodic:mm.CustomGBForce.CutoffNonPeriodic, CutoffNonPeriodic:mm.CustomGBForce.CutoffNonPeriodic,
CutoffPeriodic:mm.CustomGBForce.CutoffPeriodic} CutoffPeriodic:mm.CustomGBForce.CutoffPeriodic,
Ewald:mm.CustomGBForce.CutoffPeriodic,
PME:mm.CustomGBForce.CutoffPeriodic,
LJPME:mm.CustomGBForce.CutoffPeriodic}
if nonbondedMethod not in methodMap: if nonbondedMethod not in methodMap:
raise ValueError('Illegal nonbonded method for CustomGBForce') raise ValueError('Illegal nonbonded method for CustomGBForce')
force = mm.CustomGBForce() force = mm.CustomGBForce()
...@@ -2942,7 +2951,10 @@ class CustomHbondGenerator(object): ...@@ -2942,7 +2951,10 @@ class CustomHbondGenerator(object):
def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args):
methodMap = {NoCutoff:mm.CustomHbondForce.NoCutoff, methodMap = {NoCutoff:mm.CustomHbondForce.NoCutoff,
CutoffNonPeriodic:mm.CustomHbondForce.CutoffNonPeriodic, CutoffNonPeriodic:mm.CustomHbondForce.CutoffNonPeriodic,
CutoffPeriodic:mm.CustomHbondForce.CutoffPeriodic} CutoffPeriodic:mm.CustomHbondForce.CutoffPeriodic,
Ewald:mm.CustomHbondForce.CutoffPeriodic,
PME:mm.CustomHbondForce.CutoffPeriodic,
LJPME:mm.CustomHbondForce.CutoffPeriodic}
if nonbondedMethod not in methodMap: if nonbondedMethod not in methodMap:
raise ValueError('Illegal nonbonded method for CustomNonbondedForce') raise ValueError('Illegal nonbonded method for CustomNonbondedForce')
force = mm.CustomHbondForce(self.energy) force = mm.CustomHbondForce(self.energy)
...@@ -3080,7 +3092,10 @@ class CustomManyParticleGenerator(object): ...@@ -3080,7 +3092,10 @@ class CustomManyParticleGenerator(object):
def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args):
methodMap = {NoCutoff:mm.CustomManyParticleForce.NoCutoff, methodMap = {NoCutoff:mm.CustomManyParticleForce.NoCutoff,
CutoffNonPeriodic:mm.CustomManyParticleForce.CutoffNonPeriodic, CutoffNonPeriodic:mm.CustomManyParticleForce.CutoffNonPeriodic,
CutoffPeriodic:mm.CustomManyParticleForce.CutoffPeriodic} CutoffPeriodic:mm.CustomManyParticleForce.CutoffPeriodic,
Ewald:mm.CustomManyParticleForce.CutoffPeriodic,
PME:mm.CustomManyParticleForce.CutoffPeriodic,
LJPME:mm.CustomManyParticleForce.CutoffPeriodic}
if nonbondedMethod not in methodMap: if nonbondedMethod not in methodMap:
raise ValueError('Illegal nonbonded method for CustomManyParticleForce') raise ValueError('Illegal nonbonded method for CustomManyParticleForce')
force = mm.CustomManyParticleForce(self.particlesPerSet, self.energy) force = mm.CustomManyParticleForce(self.particlesPerSet, self.energy)
......
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