# This file contains all API version specific info. Should only need editing # for major changes in the OpenMM API. # Add base classes missing from the XML input file MISSING_BASE_CLASSES = {'OpenMMException':'std::exception'} # Doc strings to replace some fo the confusing ones generaged by swig # Indexed by (className, methodName) DOC_STRINGS = {("Context", "setPositions") : "setPositions(self, positions)", ("Context", "setVelocities") : "setVelocities(self, velocities)"} # Do not generate wrappers for the following methods. # Indexed by (className, [methodName [, numParams]]) SKIP_METHODS = [('State', 'getPositions'), ('State', 'getVelocities'), ('State', 'getForces'), ('StateBuilder',), ('Vec3',), ('OpenMMException',), ('AngleInfo',), ('ApplyAndersenThermostatKernel',), ('ApplyConstraintsKernel',), ('ApplyMonteCarloBarostatKernel',), ('BondInfo',), ('BondParameterInfo',), ('CalcAmoebaGeneralizedKirkwoodForceKernel',), ('CalcAmoebaMultipoleForceKernel',), ('CalcAmoebaTorsionTorsionForceKernel',), ('CalcAmoebaVdwForceKernel',), ('CalcAmoebaWcaDispersionForceKernel',), ('CalcCMAPTorsionForceKernel',), ('CalcCustomBondForceKernel',), ('CalcCustomCompoundBondForceKernel',), ('CalcCustomExternalForceKernel',), ('CalcCustomAngleForceKernel',), ('CalcCustomGBForceKernel',), ('CalcCustomHbondForceKernel',), ('CalcCustomNonbondedForceKernel',), ('CalcCustomTorsionForceKernel',), ('CalcForcesAndEnergyKernel',), ('CalcGBSAOBCForceKernel',), ('CalcHarmonicAngleForceKernel',), ('CalcHarmonicBondForceKernel',), ('CalcNonbondedForceKernel',), ('CalcPeriodicTorsionForceKernel',), ('CalcRBTorsionForceKernel',), ('ComputationInfo',), ('ConstraintInfo',), ('CudaKernelFactory',), ('HipKernelFactory',), ('ExceptionInfo',), ('ExclusionInfo',), ('FunctionInfo',), ('GlobalParameterInfo',), ('IntegrateBrownianStepKernel',), ('IntegrateNoseHooverStepKernel',), ('IntegrateVariableLangevinStepKernel',), ('IntegrateVariableVerletStepKernel',), ('IntegrateVerletStepKernel',), ('IntegrateCustomStepKernel',), ('Kernel',), ('KernelFactory',), ('KernelImpl',), ('MultipoleInfo',), ('ParameterInfo',), ('ParticleInfo',), ('PeriodicTorsionInfo',), ('PerParticleParameterInfo',), ('PlatformData',), ('RBTorsionInfo',), ('RemoveCMMotionKernel',), ('SplineFitter',), ('TorsionInfo',), ('TorsionTorsionGridInfo',), ('TorsionTorsionInfo',), ('UpdateStateDataKernel',), ('VdwInfo',), ('WcaDispersionInfo',), ('Context', 'getIntegrator'), ('Context', 'createCheckpoint'), ('Context', 'loadCheckpoint'), ('CudaPlatform',), ('HipPlatform',), ('Force', 'Force'), ('ParticleParameterInfo',), ('Platform', 'contextCreated'), ('Platform', 'contextDestroyed'), ('Platform', 'createKernel'), ('Platform', 'registerKernelFactory'), ('IntegrateRPMDStepKernel',), ('CalcDrudeForceKernel',), ('IntegrateDrudeLangevinStepKernel',), ('IntegrateDrudeSCFStepKernel',), ('XmlSerializer', 'serialize'), ('XmlSerializer', 'deserialize'), ("NoseHooverIntegrator", "getAllThermostatedIndividualParticles"), ("NoseHooverIntegrator", "getAllThermostatedPairs"), ] # The build script assumes method args that are non-const references are # used to output values. This list gives exceptions to this rule. NO_OUTPUT_ARGS = [('LocalEnergyMinimizer', 'minimize', 'context'), ('Platform', 'setPropertyValue', 'context'), ('AmoebaTorsionTorsionForce', 'setTorsionTorsionGrid', 'grid'), ('AmoebaVdwForce', 'setParticleExclusions', 'exclusions'), ('AmoebaMultipoleForce', 'addParticle', 'molecularDipole'), ('AmoebaMultipoleForce', 'addParticle', 'molecularQuadrupole'), ('AmoebaMultipoleForce', 'setCovalentMap', 'covalentAtoms'), ('AmoebaMultipoleForce', 'getElectrostaticPotential', 'context'), ('AmoebaMultipoleForce', 'getInducedDipoles', 'context'), ('AmoebaMultipoleForce', 'getLabFramePermanentDipoles', 'context'), ('AmoebaMultipoleForce', 'getTotalDipoles', 'context'), ('HippoNonbondedForce', 'addParticle', 'dipole'), ('HippoNonbondedForce', 'addParticle', 'quadrupole'), ('HippoNonbondedForce', 'getInducedDipoles', 'context'), ('HippoNonbondedForce', 'getLabFramePermanentDipoles', 'context'), ] # SWIG assumes the target language shadow class owns the C++ class # so by default, when the shadow class is deleted, the C++ class is also. # However, if a class is passed to another class, it may be appropriate to # change this. The following dict lists the (Class,Methods) for which the # shadow class should *lose* ownership of the C++ class. # The list is the argument position(s). STEAL_OWNERSHIP = {("Platform", "registerPlatform") : [0], ("System", "addForce") : [0], ("System", "setVirtualSite") : [1], ("ATMForce", "addForce") : [0], ("CustomNonbondedForce", "addTabulatedFunction") : [1], ("CustomGBForce", "addTabulatedFunction") : [1], ("CustomHbondForce", "addTabulatedFunction") : [1], ("CustomCentroidBondForce", "addTabulatedFunction") : [1], ("CustomCompoundBondForce", "addTabulatedFunction") : [1], ("CustomManyParticleForce", "addTabulatedFunction") : [1], ("CustomCVForce", "addTabulatedFunction") : [1], ("CustomCVForce", "addCollectiveVariable") : [1], ("CustomIntegrator", "addTabulatedFunction") : [1], ("CompoundIntegrator", "addIntegrator") : [0], } REQUIRE_ORDERED_SET = {("CustomNonbondedForce", "addInteractionGroup") : [0, 1], ("CustomNonbondedForce", "setInteractionGroupParameters") : [1, 2], } # This is a list of units to attach to return values and method args. # Indexed by (ClassName, MethodsName) UNITS = { ("*", "getConstraintTolerance") : (None, ()), ("*", "getCutoffDistance") : ("unit.nanometers", ()), ("*", "setCutoffDistance") : (None, ("unit.nanometers",)), ("*", "getSwitchingDistance") : ("unit.nanometers", ()), ("*", "setSwitchingDistance") : (None, ("unit.nanometers",)), ("*", "getDefaultCollisionFrequency") : ("unit.picosecond**-1", ()), ("*", "setDefaultCollisionFrequency") : (None, ("unit.picosecond**-1",)), ("*", "getDefaultPeriodicBoxVectors") : (None, ("unit.nanometer", "unit.nanometer", "unit.nanometer")), ("*", "setDefaultPeriodicBoxVectors") : (None, ("unit.nanometer", "unit.nanometer", "unit.nanometer")), ("*", "getDefaultPressure") : ("unit.bar", ()), ("*", "getDefaultPressureX") : ("unit.bar", ()), ("*", "getDefaultPressureY") : ("unit.bar", ()), ("*", "getDefaultPressureZ") : ("unit.bar", ()), ("*", "setDefaultPressure") : (None, ("unit.bar",)), ("*", "setDefaultPressureX") : (None, ("unit.bar",)), ("*", "setDefaultPressureY") : (None, ("unit.bar",)), ("*", "setDefaultPressureZ") : (None, ("unit.bar",)), ("*", "getDefaultSurfaceTension") : ("unit.bar*unit.nanometer", ()), ("*", "setDefaultSurfaceTension") : (None, ("unit.bar*unit.nanometer",)), ("*", "getDefaultTemperature") : ("unit.kelvin", ()), ("*", "setDefaultTemperature") : (None, ("unit.kelvin",)), ("*", "getRelativeTemperature") : ("unit.kelvin", ()), ("*", "getErrorTolerance") : (None, ()), ("*", "getEwaldErrorTolerance") : (None, ()), ("*", "getFriction") : ("unit.picosecond**-1", ()), ("*", "setFriction") : (None, ("unit.picosecond**-1",)), ("*", "getGlobalVariable") : (None, ()), ("*", "getGlobalVariableByName") : (None, ()), ("*", "getIntegrator") : (None, ()), ("*", "getMapParameters") : (None, ()), ("*", "getName") : (None, ()), ("*", "getNumAngles") : (None, ()), ("*", "getNumBonds") : (None, ()), ("*", "getNumConstraints") : (None, ()), ("*", "getNumExceptions") : (None, ()), ("*", "getNumForces") : (None, ()), ("*", "getNumMaps") : (None, ()), ("*", "getNumParticles") : (None, ()), ("*", "getNumPlatforms") : (None, ()), ("*", "getNumTorsions") : (None, ()), ("*", "getOpenMMVersion") : (None, ()), ("*", "getParticleMass") : ("unit.amu", ()), ("*", "setParticleMass") : (None, (None, "unit.amu")), ("*", "getPlatform") : (None, ()), ("*", "getPlatformByName") : (None, ()), ("*", "getPluginLoadFailures"): (None, ()), ("*", "getRandomNumberSeed") : (None, ()), ("*", "getReactionFieldDielectric") : (None, ()), ("*", "getSoluteDielectric") : (None, ()), ("*", "getSolventDielectric") : (None, ()), ("*", "getStepSize") : ("unit.picosecond", ()), ("*", "setStepSize") : (None, ("unit.picosecond",)), ("*", "getMaximumStepSize") : ("unit.picosecond", ()), ("*", "setMaximumStepSize") : (None, ("unit.picosecond",)), ("*", "getSystem") : (None, ()), ("*", "getTabulatedFunction") : (None, ()), ("*", "getUseDispersionCorrection") : (None, ()), ("*", "getTemperature") : ("unit.kelvin", ()), ("*", "getCollisionFrequency") : ( "unit.picosecond**-1", ()), ("*", "getRelativeCollisionFrequency") : ( "unit.picosecond**-1", ()), ("*", "getUseDispersionCorrection") : (None, ()), ("*", "getWeight") : (None, ()), ("*", "getWeight12") : (None, ()), ("*", "getWeight13") : (None, ()), ("*", "getWeightCross") : (None, ()), ("*", "getNonbondedMethod") : (None, ()), ("*", "getGlobalParameterDefaultValue") : (None, ()), ("*", "getPermutationMode") : (None, ()), ("*", "computeSystemTemperature") : ("unit.kelvin", ()), ("*", "computeDrudeTemperature") : ("unit.kelvin", ()), ("LocalCoordinatesSite", "getOriginWeights") : (None, ()), ("LocalCoordinatesSite", "getXWeights") : (None, ()), ("LocalCoordinatesSite", "getYWeights") : (None, ()), ("LocalCoordinatesSite", "getLocalPosition") : ("unit.nanometer", ()), ("SerializationNode", "getChildren") : (None, ()), ("SerializationNode", "getChildNode") : (None, ()), ("SerializationNode", "getProperties") : (None, ()), ("SerializationNode", "getStringProperty") : (None, ()), ("SerializationNode", "getIntProperty") : (None, ()), ("SerializationNode", "getLongProperty") : (None, ()), ("SerializationNode", "getDoubleProperty") : (None, ()), ("SerializationProxy", "getProxy") : (None, ()), ("SerializationProxy", "getTypeName") : (None, ()), # check getSurfaceAreaFactor ("AmoebaGeneralizedKirkwoodForce", "getParticleParameters") : (None, ('unit.elementary_charge', 'unit.nanometer', None, 'unit.nanometer', None)), ("AmoebaGeneralizedKirkwoodForce", "getDielectricOffset") : ( 'unit.nanometer', ()), ("AmoebaGeneralizedKirkwoodForce", "getSolventDielectric") : (None, ()), ("AmoebaGeneralizedKirkwoodForce", "getSoluteDielectric") : (None, ()), ("AmoebaGeneralizedKirkwoodForce", "getIncludeCavityTerm") : ( None,()), ("AmoebaGeneralizedKirkwoodForce", "getTanhRescaling") : ( None,()), ("AmoebaGeneralizedKirkwoodForce", "getTanhParameters") : ( None,(None, None, None)), ("AmoebaGeneralizedKirkwoodForce", "getDescreenOffset") : ( 'unit.nanometer', ()), ("AmoebaGeneralizedKirkwoodForce", "getProbeRadius") : ( 'unit.nanometer', ()), ("AmoebaGeneralizedKirkwoodForce", "getSurfaceAreaFactor") : ( 'unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)',()), ("AmoebaMultipoleForce", "getNumMultipoles") : ( None,()), ("AmoebaMultipoleForce", "getPolarizationType") : ( None,()), ("AmoebaMultipoleForce", "getCutoffDistance") : ( 'unit.nanometer',()), ("AmoebaMultipoleForce", "getAEwald") : ( '1/unit.nanometer',()), ("AmoebaMultipoleForce", "getPmeBSplineOrder") : ( None,()), ("AmoebaMultipoleForce", "getMutualInducedMaxIterations") : ( None, ()), ("AmoebaMultipoleForce", "getMutualInducedTargetEpsilon") : ( None, ()), ("AmoebaMultipoleForce", "getExtrapolationCoefficients") : ( None, ()), ("AmoebaMultipoleForce", "getEwaldErrorTolerance") : ( None, ()), ("AmoebaMultipoleForce", "getPmeGridDimensions") : ( None,()), # AmoebaMultipoleForce methods starting w/ getMultipoleParameters need work # dipoleConversion = AngstromToNm; # quadrupoleConversion = AngstromToNm*AngstromToNm; # polarityConversion = AngstromToNm*AngstromToNm*AngstromToNm; # dampingFactorConversion = sqrt( AngstromToNm ); # void getMultipoleParameters(int index, double& charge, std::vector& molecularDipole, std::vector& molecularQuadrupole, # int& axisType, int& multipoleAtomZ, int& multipoleAtomX, int& multipoleAtomY, double& thole, double& dampingFactor, double& polarity ) const; # void getCovalentMap(int index, CovalentType typeId, std::vector& covalentAtoms ) # void getCovalentMaps(int index, std::vector < std::vector >& covalentLists ) ("AmoebaMultipoleForce", "getMultipoleParameters") : ( None, ('unit.elementary_charge', 'unit.elementary_charge*unit.nanometer', 'unit.elementary_charge*unit.nanometer**2', None, None, None, None, None, None, 'unit.nanometer**3')), ("AmoebaMultipoleForce", "getCovalentMap") : ( None, ()), ("AmoebaMultipoleForce", "getCovalentMaps") : ( None, ()), ("AmoebaMultipoleForce", "getScalingDistanceCutoff") : ( 'unit.nanometer', ()), ("AmoebaMultipoleForce", "getElectricConstant") : ( None, ()), #("AmoebaMultipoleForce", "getElectrostaticPotential") : ( None, ('unit.kilojoule_per_mole')), #("AmoebaMultipoleForce", "getElectrostaticPotential") : ( ('unit.kilojoule_per_mole'), ()), ("AmoebaMultipoleForce", "getElectrostaticPotential") : ( None, ()), ("AmoebaMultipoleForce", "getInducedDipoles") : ( None, ()), ("AmoebaMultipoleForce", "getLabFramePermanentDipoles") : ( None, ()), ("AmoebaMultipoleForce", "getTotalDipoles") : ( None, ()), ("AmoebaMultipoleForce", "getSystemMultipoleMoments") : ( None, ()), ("AmoebaTorsionTorsionForce", "getNumTorsionTorsions") : ( None, ()), ("AmoebaTorsionTorsionForce", "getNumTorsionTorsionGrids") : ( None, ()), ("AmoebaTorsionTorsionForce", "getTorsionTorsionParameters") : ( None, ()), ("AmoebaTorsionTorsionForce", "getTorsionTorsionGrid") : ( None, ()), ("AmoebaVdwForce", "getSigmaCombiningRule") : ( None, ()), ("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, None, None)), ("AmoebaVdwForce", "getParticleTypeParameters") : ( None, ('unit.nanometer', 'unit.kilojoule_per_mole')), ("AmoebaVdwForce", "getTypePairParameters") : ( 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)',()), ("AmoebaWcaDispersionForce", "getDispoff") : ( 'unit.nanometer',()), ("AmoebaWcaDispersionForce", "getRmino") : ( 'unit.nanometer',()), ("AmoebaWcaDispersionForce", "getRminh") : ( 'unit.nanometer',()), ("AmoebaWcaDispersionForce", "getEpso") : ( 'unit.kilojoule_per_mole',()), ("AmoebaWcaDispersionForce", "getEpsh") : ( 'unit.kilojoule_per_mole',()), ("AmoebaWcaDispersionForce", "getSlevy") : ( None, ()), ("AmoebaWcaDispersionForce", "getShctd") : ( None, ()), ("HippoNonbondedForce", "getExtrapolationCoefficients") : ( None, ()), ("HippoNonbondedForce", "getParticleParameters") : ( None, ('unit.elementary_charge', 'unit.elementary_charge*unit.nanometer', 'unit.elementary_charge*unit.nanometer**2', 'unit.elementary_charge', None, None, None, None, None, None, None, None, None, None, None, None)), ("HippoNonbondedForce", "getInducedDipoles") : ( None, ()), ("HippoNonbondedForce", "getLabFramePermanentDipoles") : ( None, ()), ("Context", "getParameter") : (None, ()), ("Context", "getParameters") : (None, ()), ("Context", "getMolecules") : (None, ()), ("Context", "getState") : (None, (None, None, None)), ("Context", "setPeriodicBoxVectors") : (None, ("unit.nanometer", "unit.nanometer", "unit.nanometer")), ("Context", "setPositions") : (None, ("unit.nanometer",)), ("Context", "getTime") : ("unit.picosecond", ()), ("Context", "setTime") : (None, ("unit.picosecond",)), ("Context", "getStepCount") : (None, ()), ("Context", "setStepCount") : (None, (None,)), ("Context", "setVelocities") : (None, ("unit.nanometer/unit.picosecond",)), ("CMAPTorsionForce", "getMapParameters") : (None, (None, "unit.kilojoule_per_mole")), ("CMAPTorsionForce", "setMapParameters") : (None, (None, None, "unit.kilojoule_per_mole")), ("CMAPTorsionForce", "getTorsionParameters") : (None, ()), ("CMMotionRemover", "getFrequency") : (None, ()), ("CustomAngleForce", "getNumPerAngleParameters") : (None, ()), ("CustomAngleForce", "getNumGlobalParameters") : (None, ()), ("CustomAngleForce", "getEnergyFunction") : (None, ()), ("CustomAngleForce", "getPerAngleParameterName") : (None, ()), ("CustomAngleForce", "getGlobalParameterName") : (None, ()), ("CustomAngleForce", "getAngleParameters") : (None, ()), ("CustomBondForce", "getNumPerBondParameters") : (None, ()), ("CustomBondForce", "getNumGlobalParameters") : (None, ()), ("CustomBondForce", "getEnergyFunction") : (None, ()), ("CustomBondForce", "getPerBondParameterName") : (None, ()), ("CustomBondForce", "getGlobalParameterName") : (None, ()), ("CustomBondForce", "getBondParameters") : (None, ()), ("CustomExternalForce", "getNumPerParticleParameters") : (None, ()), ("CustomExternalForce", "getNumGlobalParameters") : (None, ()), ("CustomExternalForce", "getEnergyFunction") : (None, ()), ("CustomExternalForce", "getPerParticleParameterName") : (None, ()), ("CustomExternalForce", "getGlobalParameterName") : (None, ()), ("CustomExternalForce", "getParticleParameters") : (None, ()), ("CustomGBForce", "getNumExclusions") : (None, ()), ("CustomGBForce", "getNumPerParticleParameters") : (None, ()), ("CustomGBForce", "getNumGlobalParameters") : (None, ()), ("CustomGBForce", "getNumFunctions") : (None, ()), ("CustomGBForce", "getNumComputedValues") : (None, ()), ("CustomGBForce", "getNumEnergyTerms") : (None, ()), ("CustomGBForce", "getPerParticleParameterName") : (None, ()), ("CustomGBForce", "getGlobalParameterName") : (None, ()), ("CustomGBForce", "getParticleParameters") : (None, ()), ("CustomGBForce", "getComputedValueParameters") : (None, ()), ("CustomGBForce", "getEnergyTermParameters") : (None, ()), ("CustomGBForce", "getExclusionParticles") : (None, ()), ("CustomGBForce", "getFunctionParameters") : (None, ()), ("CustomHbondForce", "getAcceptorParameters") : (None, ()), ("CustomHbondForce", "getDonorParameters") : (None, ()), ("CustomHbondForce", "getEnergyFunction") : (None, ()), ("CustomHbondForce", "getExclusionParticles") : (None, ()), ("CustomHbondForce", "getFunctionParameters") : (None, ()), ("CustomHbondForce", "getNumAcceptors") : (None, ()), ("CustomHbondForce", "getNumDonors") : (None, ()), ("CustomHbondForce", "getNumExclusions") : (None, ()), ("CustomHbondForce", "getNumFunctions") : (None, ()), ("CustomHbondForce", "getNumGlobalParameters") : (None, ()), ("CustomHbondForce", "getNumPerAcceptorParameters") : (None, ()), ("CustomHbondForce", "getNumPerDonorParameters") : (None, ()), ("CustomHbondForce", "getGlobalParameterName") : (None, ()), ("CustomHbondForce", "getPerAcceptorParameterName") : (None, ()), ("CustomHbondForce", "getPerDonorParameterName") : (None, ()), ("CustomNonbondedForce", "getEnergyFunction") : (None, ()), ("CustomNonbondedForce", "getExceptionParameters") : (None, ()), ("CustomNonbondedForce", "getExclusionParticles") : (None, ()), ("CustomNonbondedForce", "getFunctionParameters") : (None, ()), ("CustomNonbondedForce", "getGlobalParameterName") : (None, ()), ("CustomNonbondedForce", "getNumExclusions") : (None, ()), ("CustomNonbondedForce", "getNumFunctions") : (None, ()), ("CustomNonbondedForce", "getNumPerParticleParameters") : (None, ()), ("CustomNonbondedForce", "getNumParameters") : (None, ()), ("CustomNonbondedForce", "getNumGlobalParameters") : (None, ()), ("CustomNonbondedForce", "getParameterCombiningRule") : (None, ()), ("CustomNonbondedForce", "getParameterName") : (None, ()), ("CustomNonbondedForce", "getParticleParameters") : (None, ()), ("CustomNonbondedForce", "getPerParticleParameterName") : (None, ()), ("CustomTorsionForce", "getNumPerTorsionParameters") : (None, ()), ("CustomTorsionForce", "getNumGlobalParameters") : (None, ()), ("CustomTorsionForce", "getEnergyFunction") : (None, ()), ("CustomTorsionForce", "getPerTorsionParameterName") : (None, ()), ("CustomTorsionForce", "getGlobalParameterName") : (None, ()), ("CustomTorsionForce", "getTorsionParameters") : (None, ()), ("CustomCVForce", "getCollectiveVariable") : (None, ()), ("CustomCVForce", "getInnerContext") : (None, ()), ("DrudeForce", "addParticle") : (None, (None, None, None, None, None, "unit.elementary_charge", "unit.nanometer**3", None, None)), ("DrudeForce", "getParticleParameters") : (None, (None, None, None, None, None, "unit.elementary_charge", "unit.nanometer**3", None, None)), ("DrudeForce", "setParticleParameters") : (None, (None, None, None, None, None, None, "unit.elementary_charge", "unit.nanometer**3", None, None)), ("DrudeForce", "getNumScreenedPairs") : (None, ()), ("DrudeForce", "getScreenedPairParameters") : (None, ()), ("GBSAOBCForce", "addParticle") : (None, ("unit.elementary_charge", "unit.nanometer", None)), ("GBSAOBCForce", "getParticleParameters") : (None, ("unit.elementary_charge", "unit.nanometer", None)), ("GBSAOBCForce", "setParticleParameters") : (None, (None, "unit.elementary_charge", "unit.nanometer", None)), ("GBSAOBCForce", "getSurfaceAreaEnergy") : ("unit.kilojoule_per_mole/unit.nanometer/unit.nanometer", ()), ("GBSAOBCForce", "setSurfaceAreaEnergy") : (None, ("unit.kilojoule_per_mole/unit.nanometer/unit.nanometer",)), ("HarmonicAngleForce", "addAngle") : (None, (None, None, None, "unit.radian", "unit.kilojoule_per_mole/(unit.radian*unit.radian)")), ("HarmonicAngleForce", "getAngleParameters") : (None, (None, None, None, "unit.radian", "unit.kilojoule_per_mole/(unit.radian*unit.radian)")), ("HarmonicAngleForce", "setAngleParameters") : (None, (None, None, None, None, "unit.radian", "unit.kilojoule_per_mole/(unit.radian*unit.radian)")), ("HarmonicBondForce", "addBond") : (None, (None, None, "unit.nanometer", "unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)")), ("HarmonicBondForce", "getBondParameters") : (None, (None, None, "unit.nanometer", "unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)")), ("HarmonicBondForce", "setBondParameters") : (None, (None, None, None, "unit.nanometer", "unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)")), ("MonteCarloBarostat", "getFrequency") : (None, ()), ("MonteCarloAnisotropicBarostat", "getFrequency") : (None, ()), ("NonbondedForce", "getPMEParameters") : (None, ("unit.nanometer**-1", None, None, None)), ("NonbondedForce", "setPMEParameters") : (None, ("unit.nanometer**-1", None, None, None)), ("NonbondedForce", "addException") : (None, (None, None, "unit.elementary_charge*unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")), ("NonbondedForce", "getExceptionParameters") : (None, (None, None, "unit.elementary_charge*unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")), ("NonbondedForce", "setExceptionParameters") : (None, (None, None, None, "unit.elementary_charge*unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")), ("NonbondedForce", "addParticle") : (None, ("unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")), ("NonbondedForce", "getParticleParameters") : (None, ("unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")), ("NonbondedForce", "setParticleParameters") : (None, (None, "unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")), ("PeriodicTorsionForce", "addTorsion") : (None, (None, None, None, None, None, "unit.radian", "unit.kilojoule_per_mole")), ("PeriodicTorsionForce", "getTorsionParameters") : (None, (None, None, None, None, None, "unit.radian", "unit.kilojoule_per_mole")), ("PeriodicTorsionForce", "setTorsionParameters") : (None, (None, None, None, None, None, None, "unit.radian", "unit.kilojoule_per_mole")), ("GayBerneForce", "addParticle") : (None, ("unit.nanometer", "unit.kilojoule_per_mole", None, None, "unit.nanometer", "unit.nanometer", "unit.nanometer", None, None, None)), ("GayBerneForce", "getParticleParameters") : (None, ("unit.nanometer", "unit.kilojoule_per_mole", None, None, "unit.nanometer", "unit.nanometer", "unit.nanometer", None, None, None)), ("GayBerneForce", "setParticleParameters") : (None, (None, "unit.nanometer", "unit.kilojoule_per_mole", None, None, "unit.nanometer", "unit.nanometer", "unit.nanometer", None, None, None)), ("Platform", "getDefaultPluginsDirectory") : (None, ()), ("Platform", "getPropertyDefaultValue") : (None, ()), ("Platform", "getPropertyNames") : (None, ()), ("Platform", "getPropertyValue") : (None, ()), ("Platform", "getSpeed") : (None, ()), ("RBTorsionForce", "addTorsion") : (None, (None, None, None, None, "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole")), ("RBTorsionForce", "getTorsionParameters") : (None, (None, None, None, None, "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole")), ("RBTorsionForce", "setTorsionParameters") : (None, (None, None, None, None, None, "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole", "unit.kilojoules_per_mole")), ("State", "getTime") : ("unit.picosecond", ()), ("State", "getStepCount") : (None, ()), ("State", "getKineticEnergy") : ("unit.kilojoules_per_mole", ()), ("State", "getPotentialEnergy") : ("unit.kilojoules_per_mole", ()), ("State", "getPeriodicBoxVolume") : ("unit.nanometers**3", ()), ("State", "getPeriodicBoxVectors") : ("unit.nanometers", ()), ("State", "getParameters") : (None, ()), ("State", "getEnergyParameterDerivatives") : (None, ()), ("System", "addParticle") : (None, ("unit.amu",)), ("System", "addConstraint") : (None, (None, None, "unit.nanometer")), ("System", "getConstraintParameters") : (None, (None, None, "unit.nanometer")), ("System", "setConstraintParameters") : (None, (None, None, None, "unit.nanometer")), ("System", "getForce") : (None, ()), ("System", "getVirtualSite") : (None, ()), ("AndersenThemostat", "AndersenThemostat") : (None, ("unit.kelvin", "unit.picosecond**-1")), ("MonteCarloAnisotropicBarostat", "MonteCarloAnisotropicBarostat") : (None, ("unit.bar", "unit.kelvin", None, None, None, None)), ("MonteCarloBarostat", "MonteCarloBarostat") : (None, ("unit.bar", "unit.kelvin", None)), ("MonteCarloMembraneBarostat", "MonteCarloMembraneBarostat") : (None, ("unit.bar", "unit.bar*unit.nanometer", "unit.kelvin", None, None, None)), ("MonteCarloMembraneBarostat", "getXYMode") : (None, ()), ("MonteCarloMembraneBarostat", "getZMode") : (None, ()), ("CustomIntegrator", "CustomIntegrator") : (None, ("unit.picosecond",)), ("BrownianIntegrator", "BrownianIntegrator") : (None, ("unit.kelvin", "unit.picosecond**-1", "unit.picosecond")), ("LangevinIntegrator", "LangevinIntegrator") : (None, ("unit.kelvin", "unit.picosecond**-1", "unit.picosecond")), ("LangevinMiddleIntegrator", "LangevinMiddleIntegrator") : (None, ("unit.kelvin", "unit.picosecond**-1", "unit.picosecond")), ("VariableLangevinIntegrator", "VariableLangevinIntegrator") : (None, ("unit.kelvin", "unit.picosecond**-1", None)), ("VerletIntegrator", "VerletIntegrator") : (None, ("unit.picosecond",)), ("DrudeIntegrator", "getDrudeTemperature") : ("unit.kelvin", ()), ("DrudeIntegrator", "setDrudeTemperature") : (None, ("unit.kelvin",)), ("DrudeIntegrator", "getMaxDrudeDistance") : ("unit.nanometer", ()), ("DrudeIntegrator", "setMaxDrudeDistance") : (None, ("unit.nanometer",)), ("DrudeLangevinIntegrator", "getDrudeTemperature") : ("unit.kelvin", ()), ("DrudeLangevinIntegrator", "setDrudeTemperature") : (None, ("unit.kelvin",)), ("DrudeLangevinIntegrator", "getMaxDrudeDistance") : ("unit.nanometer", ()), ("DrudeLangevinIntegrator", "setMaxDrudeDistance") : (None, ("unit.nanometer",)), ("DrudeNoseHooverIntegrator", "getVelocitiesForTemperature") : ("unit.nanometers / unit.picosecond", (None, "unit.kelvin", None)), ("DrudeLangevinIntegrator", "getDrudeFriction") : ("unit.picosecond**-1", ()), ("DrudeLangevinIntegrator", "setDrudeFriction") : (None, ("unit.picosecond**-1",)), ("DrudeSCFIntegrator", "getMinimizationErrorTolerance") : ("unit.kilojoules_per_mole/unit.nanometer", ()), ("DrudeSCFIntegrator", "setMinimizationErrorTolerance") : (None, ("unit.kilojoules_per_mole/unit.nanometer",)), ("RPMDIntegrator", "getContractions") : (None, ()), ("RPMDIntegrator", "getTotalEnergy") : ("unit.kilojoules_per_mole", ()), ("RPMDIntegrator", "getState"): (None,(None, None, None, None)), ("RMSDForce", "getReferencePositions") : ("unit.nanometer", ()), ("RMSDForce", "setReferencePositions") : (None, ("unit.nanometer",)), ("RMSDForce", "getParticles") : (None, ()), ("NoseHooverChain", "NoseHooverChain") : (None, ("unit.kelvin", "unit.kelvin", "unit.picosecond**-1", "unit.picosecond**-1", None, None, None, None, None, None, None)), ("NoseHooverChain", "getThermostatedPairs") : (None, ()), ("NoseHooverChain", "getThermostatedAtoms") : (None, ()), ("NoseHooverChain", "getYoshidaSuzukiWeights") : (None, ()), ("NoseHooverIntegrator", "setTemperature") : (None, ("unit.kelvin", None)), ("NoseHooverIntegrator", "setRelativeTemperature") : (None, ("unit.kelvin", None) ), ("NoseHooverIntegrator", "setCollisionFrequency") : (None, ("unit.picosecond**-1", None)), ("NoseHooverIntegrator", "setRelativeCollisionFrequency") : (None, ("unit.picosecond**-1", None)), ("NoseHooverIntegrator", "computeHeatBathEnergy") : ( "unit.kilojoules_per_mole", ()), ("NoseHooverIntegrator", "addThermostat"): (None, ("unit.kelvin", "unit.picosecond**-1", None, None, None)), ("NoseHooverIntegrator", "addSubsystemThermostat"): (None, (None, None, "unit.kelvin", "unit.picosecond**-1", "unit.kelvin", "unit.picosecond**-1", None, None, None)), ("NoseHooverIntegrator", "getNumThermostats") : (None, ()), ("NoseHooverIntegrator", "getThermostat") : (None, ()), ("NoseHooverIntegrator", "getMaximumPairDistance") : ("unit.nanometer", ()), ("NoseHooverIntegrator", "setMaximumPairDistance") : (None, ("unit.nanometer",)), ("DrudeNoseHooverIntegrator", "getMaxDrudeDistance") : ("unit.nanometer", ()), ("DrudeNoseHooverIntegrator", "setMaxDrudeDistance") : (None, ("unit.nanometer",)), ("DPDIntegrator", "getDefaultFriction") : ("unit.picosecond**-1", ()), ("DPDIntegrator", "setDefaultFriction") : (None, ("unit.picosecond**-1",)), ("DPDIntegrator", "getDefaultCutoff") : ("unit.nanometer", ()), ("DPDIntegrator", "setDefaultCutoff") : (None, ("unit.nanometer",)), ("DPDIntegrator", "getParticleTypes") : (None, ()), ("LocalEnergyMinimizer", "minimize") : (None, (None, "unit.kilojoules_per_mole/unit.nanometer", None)), ("ATMForce", "getForce") : (None, ()), ("ATMForce", "getPerturbationEnergy") : ('unit.kilojoule_per_mole', ()), ("ATMForce", "getDefaultLambda1") : (None, ()), ("ATMForce", "getDefaultLambda2") : (None, ()), ("ATMForce", "getDefaultAlpha") : ('unit.kilojoule_per_mole**-1', ()), ("ATMForce", "getDefaultU0") : ('unit.kilojoule_per_mole', ()), ("ATMForce", "getDefaultW0") : ('unit.kilojoule_per_mole', ()), ("ATMForce", "getDefaultDirection") : (None, ()), ("ATMForce", "getDefaultUmax") : ('unit.kilojoule_per_mole', ()), ("ATMForce", "getDefaultUbcore") : ('unit.kilojoule_per_mole', ()), ("ATMForce", "getDefaultAcore") : (None, ()), ("ATMForce", "getParticleParameters") : (None, ("unit.nanometer", "unit.nanometer")), }