KIDS  ver-0.0.1
KIDS : Kernel Integrated Dynamics Simulator
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swigInputConfig.py
Go to the documentation of this file.
1# This file contains all API version specific info. Should only need editing
2# for major changes in the OpenMM API.
3
4# Add base classes missing from the XML input file
5MISSING_BASE_CLASSES = {'OpenMMException':'std::exception'}
6
7# Doc strings to replace some fo the confusing ones generaged by swig
8# Indexed by (className, methodName)
9DOC_STRINGS = {("Context", "setPositions") :
10 "setPositions(self, positions)",
11 ("Context", "setVelocities") :
12 "setVelocities(self, velocities)"}
13
14# Do not generate wrappers for the following methods.
15# Indexed by (className, [methodName [, numParams]])
16SKIP_METHODS = [('State', 'getPositions'),
17 ('State', 'getVelocities'),
18 ('State', 'getForces'),
19 ('StateBuilder',),
20 ('Vec3',),
21 ('OpenMMException',),
22 ('AngleInfo',),
23 ('ApplyAndersenThermostatKernel',),
24 ('ApplyConstraintsKernel',),
25 ('ApplyMonteCarloBarostatKernel',),
26 ('BondInfo',),
27 ('BondParameterInfo',),
28 ('CalcAmoebaGeneralizedKirkwoodForceKernel',),
29 ('CalcAmoebaMultipoleForceKernel',),
30 ('CalcAmoebaTorsionTorsionForceKernel',),
31 ('CalcAmoebaVdwForceKernel',),
32 ('CalcAmoebaWcaDispersionForceKernel',),
33 ('CalcCMAPTorsionForceKernel',),
34 ('CalcCustomBondForceKernel',),
35 ('CalcCustomCompoundBondForceKernel',),
36 ('CalcCustomExternalForceKernel',),
37 ('CalcCustomAngleForceKernel',),
38 ('CalcCustomGBForceKernel',),
39 ('CalcCustomHbondForceKernel',),
40 ('CalcCustomNonbondedForceKernel',),
41 ('CalcCustomTorsionForceKernel',),
42 ('CalcForcesAndEnergyKernel',),
43 ('CalcGBSAOBCForceKernel',),
44 ('CalcHarmonicAngleForceKernel',),
45 ('CalcHarmonicBondForceKernel',),
46 ('CalcKineticEnergyKernel',),
47 ('CalcNonbondedForceKernel',),
48 ('CalcPeriodicTorsionForceKernel',),
49 ('CalcRBTorsionForceKernel',),
50 ('ComputationInfo',),
51 ('ConstraintInfo',),
52 ('CudaKernelFactory',),
53 ('CudaStreamFactory',),
54 ('ExceptionInfo',),
55 ('ExclusionInfo',),
56 ('FunctionInfo',),
57 ('GlobalParameterInfo',),
58 ('InitializeForcesKernel',),
59 ('IntegrateBrownianStepKernel',),
60 ('IntegrateLangevinStepKernel',),
61 ('IntegrateNoseHooverStepKernel',),
62 ('IntegrateVariableLangevinStepKernel',),
63 ('IntegrateVariableVerletStepKernel',),
64 ('IntegrateVerletStepKernel',),
65 ('IntegrateCustomStepKernel',),
66 ('Kernel',),
67 ('KernelFactory',),
68 ('KernelImpl',),
69 ('MultipoleInfo',),
70 ('ParameterInfo',),
71 ('ParticleInfo',),
72 ('PeriodicTorsionInfo',),
73 ('PerParticleParameterInfo',),
74 ('PlatformData',),
75 ('RBTorsionInfo',),
76 ('RemoveCMMotionKernel',),
77 ('SplineFitter',),
78 ('StreamFactory',),
79 ('TorsionInfo',),
80 ('TorsionTorsionGridInfo',),
81 ('TorsionTorsionInfo',),
82 ('UpdateStateDataKernel',),
83 ('UpdateTimeKernel',),
84 ('VdwInfo',),
85 ('WcaDispersionInfo',),
86 ('Context', 'getIntegrator'),
87 ('Context', 'createCheckpoint'),
88 ('Context', 'loadCheckpoint'),
89 ('CudaPlatform',),
90 ('Force', 'Force'),
91 ('ParticleParameterInfo',),
92 ('Platform', 'createStream'),
93 ('Platform', 'getDefaultStreamFactory'),
94 ('Platform', 'registerStreamFactory'),
95 ('Platform', 'contextCreated'),
96 ('Platform', 'contextDestroyed'),
97 ('Platform', 'createKernel'),
98 ('Platform', 'registerKernelFactory'),
99 ('IntegrateRPMDStepKernel',),
100 ('CalcDrudeForceKernel',),
101 ('IntegrateDrudeLangevinStepKernel',),
102 ('IntegrateDrudeSCFStepKernel',),
103 ('XmlSerializer', 'serialize'),
104 ('XmlSerializer', 'deserialize'),
105 ('LocalCoordinatesSite', 'getOriginWeights', 0),
106 ('LocalCoordinatesSite', 'getXWeights', 0),
107 ('LocalCoordinatesSite', 'getYWeights', 0),
108 ("NoseHooverIntegrator", "getAllThermostatedIndividualParticles"),
109 ("NoseHooverIntegrator", "getAllThermostatedPairs"),
110]
111
112
113
114
115# The build script assumes method args that are non-const references are
116# used to output values. This list gives excpetions to this rule.
117NO_OUTPUT_ARGS = [('LocalEnergyMinimizer', 'minimize', 'context'),
118 ('Platform', 'setPropertyValue', 'context'),
119 ('AmoebaTorsionTorsionForce', 'setTorsionTorsionGrid', 'grid'),
120 ('AmoebaVdwForce', 'setParticleExclusions', 'exclusions'),
121 ('AmoebaMultipoleForce', 'addParticle', 'molecularDipole'),
122 ('AmoebaMultipoleForce', 'addParticle', 'molecularQuadrupole'),
123 ('AmoebaMultipoleForce', 'setCovalentMap', 'covalentAtoms'),
124 ('AmoebaMultipoleForce', 'getElectrostaticPotential', 'context'),
125 ('AmoebaMultipoleForce', 'getInducedDipoles', 'context'),
126 ('AmoebaMultipoleForce', 'getLabFramePermanentDipoles', 'context'),
127 ('AmoebaMultipoleForce', 'getTotalDipoles', 'context'),
128 ('HippoNonbondedForce', 'addParticle', 'dipole'),
129 ('HippoNonbondedForce', 'addParticle', 'quadrupole'),
130 ('HippoNonbondedForce', 'getInducedDipoles', 'context'),
131 ('HippoNonbondedForce', 'getLabFramePermanentDipoles', 'context'),
132]
133
134# SWIG assumes the target language shadow class owns the C++ class
135# so by default, when the shadow class is deleted, the C++ class is also.
136# However, if a class is passed to another class, it may be appropriate to
137# change this. The following dict lists the (Class,Methods) for which the
138# shadow class should *lose* ownership of the C++ class.
139# The list is the argument position(s).
140STEAL_OWNERSHIP = {("Platform", "registerPlatform") : [0],
141 ("System", "addForce") : [0],
142 ("System", "setVirtualSite") : [1],
143 ("ATMForce", "addForce") : [0],
144 ("CustomNonbondedForce", "addTabulatedFunction") : [1],
145 ("CustomGBForce", "addTabulatedFunction") : [1],
146 ("CustomHbondForce", "addTabulatedFunction") : [1],
147 ("CustomCompoundBondForce", "addTabulatedFunction") : [1],
148 ("CustomManyParticleForce", "addTabulatedFunction") : [1],
149 ("CustomCVForce", "addTabulatedFunction") : [1],
150 ("CustomCVForce", "addCollectiveVariable") : [1],
151 ("CustomIntegrator", "addTabulatedFunction") : [1],
152 ("CompoundIntegrator", "addIntegrator") : [0],
153}
154
155
156REQUIRE_ORDERED_SET = {("CustomNonbondedForce", "addInteractionGroup") : [0, 1],
157 ("CustomNonbondedForce", "setInteractionGroupParameters") : [1, 2],
158}
159
160
161# This is a list of units to attach to return values and method args.
162# Indexed by (ClassName, MethodsName)
163UNITS = {
164("*", "getConstraintTolerance") : (None, ()),
165("*", "getCutoffDistance") : ("unit.nanometers", ()),
166("*", "setCutoffDistance") : (None, ("unit.nanometers",)),
167("*", "getSwitchingDistance") : ("unit.nanometers", ()),
168("*", "setSwitchingDistance") : (None, ("unit.nanometers",)),
169("*", "getDefaultCollisionFrequency") : ("unit.picosecond**-1", ()),
170("*", "setDefaultCollisionFrequency") : (None, ("unit.picosecond**-1",)),
171("*", "getDefaultPeriodicBoxVectors") : (None, ("unit.nanometer", "unit.nanometer", "unit.nanometer")),
172("*", "setDefaultPeriodicBoxVectors") : (None, ("unit.nanometer", "unit.nanometer", "unit.nanometer")),
173("*", "getDefaultPressure") : ("unit.bar", ()),
174("*", "getDefaultPressureX") : ("unit.bar", ()),
175("*", "getDefaultPressureY") : ("unit.bar", ()),
176("*", "getDefaultPressureZ") : ("unit.bar", ()),
177("*", "setDefaultPressure") : (None, ("unit.bar",)),
178("*", "setDefaultPressureX") : (None, ("unit.bar",)),
179("*", "setDefaultPressureY") : (None, ("unit.bar",)),
180("*", "setDefaultPressureZ") : (None, ("unit.bar",)),
181("*", "getDefaultSurfaceTension") : ("unit.bar*unit.nanometer", ()),
182("*", "setDefaultSurfaceTension") : (None, ("unit.bar*unit.nanometer",)),
183("*", "getDefaultTemperature") : ("unit.kelvin", ()),
184("*", "setDefaultTemperature") : (None, ("unit.kelvin",)),
185("*", "getRelativeTemperature") : ("unit.kelvin", ()),
186("*", "getErrorTolerance") : (None, ()),
187("*", "getEwaldErrorTolerance") : (None, ()),
188("*", "getFriction") : ("unit.picosecond**-1", ()),
189("*", "setFriction") : (None, ("unit.picosecond**-1",)),
190("*", "getGlobalVariable") : (None, ()),
191("*", "getGlobalVariableByName") : (None, ()),
192("*", "getIntegrator") : (None, ()),
193("*", "getMapParameters") : (None, ()),
194("*", "getName") : (None, ()),
195("*", "getNumAngles") : (None, ()),
196("*", "getNumBonds") : (None, ()),
197("*", "getNumConstraints") : (None, ()),
198("*", "getNumExceptions") : (None, ()),
199("*", "getNumForces") : (None, ()),
200("*", "getNumMaps") : (None, ()),
201("*", "getNumParticles") : (None, ()),
202("*", "getNumPlatforms") : (None, ()),
203("*", "getNumTorsions") : (None, ()),
204("*", "getOpenMMVersion") : (None, ()),
205("*", "getParticleMass") : ("unit.amu", ()),
206("*", "setParticleMass") : (None, (None, "unit.amu")),
207("*", "getPlatform") : (None, ()),
208("*", "getPlatformByName") : (None, ()),
209("*", "getPluginLoadFailures"): (None, ()),
210("*", "getRandomNumberSeed") : (None, ()),
211("*", "getReactionFieldDielectric") : (None, ()),
212("*", "getSoluteDielectric") : (None, ()),
213("*", "getSolventDielectric") : (None, ()),
214("*", "getStepSize") : ("unit.picosecond", ()),
215("*", "setStepSize") : (None, ("unit.picosecond",)),
216("*", "getMaximumStepSize") : ("unit.picosecond", ()),
217("*", "setMaximumStepSize") : (None, ("unit.picosecond",)),
218("*", "getSystem") : (None, ()),
219("*", "getTabulatedFunction") : (None, ()),
220("*", "getUseDispersionCorrection") : (None, ()),
221("*", "getTemperature") : ("unit.kelvin", ()),
222("*", "getCollisionFrequency") : ( "unit.picosecond**-1", ()),
223("*", "getRelativeCollisionFrequency") : ( "unit.picosecond**-1", ()),
224("*", "getUseDispersionCorrection") : (None, ()),
225("*", "getWeight") : (None, ()),
226("*", "getWeight12") : (None, ()),
227("*", "getWeight13") : (None, ()),
228("*", "getWeightCross") : (None, ()),
229("*", "getNonbondedMethod") : (None, ()),
230("*", "getGlobalParameterDefaultValue") : (None, ()),
231("*", "getPermutationMode") : (None, ()),
232("*", "computeSystemTemperature") : ("unit.kelvin", ()),
233("*", "computeDrudeTemperature") : ("unit.kelvin", ()),
234("LocalCoordinatesSite", "getOriginWeights") : (None, ()),
235("LocalCoordinatesSite", "getXWeights") : (None, ()),
236("LocalCoordinatesSite", "getYWeights") : (None, ()),
237("LocalCoordinatesSite", "getLocalPosition") : ("unit.nanometer", ()),
238("SerializationNode", "getChildren") : (None, ()),
239("SerializationNode", "getChildNode") : (None, ()),
240("SerializationNode", "getProperties") : (None, ()),
241("SerializationNode", "getStringProperty") : (None, ()),
242("SerializationNode", "getIntProperty") : (None, ()),
243("SerializationNode", "getLongProperty") : (None, ()),
244("SerializationNode", "getDoubleProperty") : (None, ()),
245("SerializationProxy", "getProxy") : (None, ()),
246("SerializationProxy", "getTypeName") : (None, ()),
247
248# check getSurfaceAreaFactor
249("AmoebaGeneralizedKirkwoodForce", "getParticleParameters") : (None, ('unit.elementary_charge', 'unit.nanometer', None)),
250("AmoebaGeneralizedKirkwoodForce", "getDielectricOffset") : ( 'unit.nanometer', ()),
251("AmoebaGeneralizedKirkwoodForce", "getIncludeCavityTerm") : ( None,()),
252("AmoebaGeneralizedKirkwoodForce", "getProbeRadius") : ( 'unit.nanometer', ()),
253("AmoebaGeneralizedKirkwoodForce", "getSurfaceAreaFactor") : ( 'unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)',()),
254
255("AmoebaMultipoleForce", "getNumMultipoles") : ( None,()),
256("AmoebaMultipoleForce", "getPolarizationType") : ( None,()),
257("AmoebaMultipoleForce", "getCutoffDistance") : ( 'unit.nanometer',()),
258("AmoebaMultipoleForce", "getAEwald") : ( '1/unit.nanometer',()),
259("AmoebaMultipoleForce", "getPmeBSplineOrder") : ( None,()),
260("AmoebaMultipoleForce", "getMutualInducedMaxIterations") : ( None, ()),
261("AmoebaMultipoleForce", "getMutualInducedTargetEpsilon") : ( None, ()),
262("AmoebaMultipoleForce", "getExtrapolationCoefficients") : ( None, ()),
263("AmoebaMultipoleForce", "getEwaldErrorTolerance") : ( None, ()),
264("AmoebaMultipoleForce", "getPmeGridDimensions") : ( None,()),
265
266# AmoebaMultipoleForce methods starting w/ getMultipoleParameters need work
267
268# dipoleConversion = AngstromToNm;
269# quadrupoleConversion = AngstromToNm*AngstromToNm;
270# polarityConversion = AngstromToNm*AngstromToNm*AngstromToNm;
271# dampingFactorConversion = sqrt( AngstromToNm );
272
273# void getMultipoleParameters(int index, double& charge, std::vector<double>& molecularDipole, std::vector<double>& molecularQuadrupole,
274# int& axisType, int& multipoleAtomZ, int& multipoleAtomX, int& multipoleAtomY, double& thole, double& dampingFactor, double& polarity ) const;
275# void getCovalentMap(int index, CovalentType typeId, std::vector<int>& covalentAtoms )
276# void getCovalentMaps(int index, std::vector < std::vector<int> >& covalentLists )
277
278("AmoebaMultipoleForce", "getMultipoleParameters") : ( None, ('unit.elementary_charge', 'unit.elementary_charge*unit.nanometer',
279 'unit.elementary_charge*unit.nanometer**2', None, None, None, None, None, None,
280 'unit.nanometer**3')),
281("AmoebaMultipoleForce", "getCovalentMap") : ( None, ()),
282("AmoebaMultipoleForce", "getCovalentMaps") : ( None, ()),
283("AmoebaMultipoleForce", "getScalingDistanceCutoff") : ( 'unit.nanometer', ()),
284("AmoebaMultipoleForce", "getElectricConstant") : ( None, ()),
285#("AmoebaMultipoleForce", "getElectrostaticPotential") : ( None, ('unit.kilojoule_per_mole')),
286#("AmoebaMultipoleForce", "getElectrostaticPotential") : ( ('unit.kilojoule_per_mole'), ()),
287("AmoebaMultipoleForce", "getElectrostaticPotential") : ( None, ()),
288("AmoebaMultipoleForce", "getInducedDipoles") : ( None, ()),
289("AmoebaMultipoleForce", "getLabFramePermanentDipoles") : ( None, ()),
290("AmoebaMultipoleForce", "getTotalDipoles") : ( None, ()),
291("AmoebaMultipoleForce", "getSystemMultipoleMoments") : ( None, ()),
292
293("AmoebaTorsionTorsionForce", "getNumTorsionTorsions") : ( None, ()),
294("AmoebaTorsionTorsionForce", "getNumTorsionTorsionGrids") : ( None, ()),
295("AmoebaTorsionTorsionForce", "getTorsionTorsionParameters") : ( None, ()),
296("AmoebaTorsionTorsionForce", "getTorsionTorsionGrid") : ( None, ()),
297
298("AmoebaVdwForce", "getSigmaCombiningRule") : ( None, ()),
299("AmoebaVdwForce", "getEpsilonCombiningRule") : ( None, ()),
300("AmoebaVdwForce", "getParticleExclusions") : ( None, ()),
301("AmoebaVdwForce", "getAlchemicalMethod") : ( None, ()),
302("AmoebaVdwForce", "getPotentialFunction") : ( None, ()),
303("AmoebaVdwForce", "getSoftcorePower") : ( None, ()),
304("AmoebaVdwForce", "getSoftcoreAlpha") : ( None, ()),
305("AmoebaVdwForce", "getCutoff") : ( 'unit.nanometer', ()),
306("AmoebaVdwForce", "getParticleParameters") : ( None, (None, 'unit.nanometer', 'unit.kilojoule_per_mole', None, None, None)),
307("AmoebaVdwForce", "getParticleTypeParameters") : ( None, ('unit.nanometer', 'unit.kilojoule_per_mole')),
308("AmoebaVdwForce", "getTypePairParameters") : ( None, (None, None, 'unit.nanometer', 'unit.kilojoule_per_mole')),
309
310("AmoebaWcaDispersionForce", "getParticleParameters") : ( None, ('unit.nanometer', 'unit.kilojoule_per_mole')),
311("AmoebaWcaDispersionForce", "getAwater") : ( '1/(unit.nanometer*unit.nanometer*unit.nanometer)',()),
312("AmoebaWcaDispersionForce", "getDispoff") : ( 'unit.nanometer',()),
313("AmoebaWcaDispersionForce", "getRmino") : ( 'unit.nanometer',()),
314("AmoebaWcaDispersionForce", "getRminh") : ( 'unit.nanometer',()),
315("AmoebaWcaDispersionForce", "getEpso") : ( 'unit.kilojoule_per_mole',()),
316("AmoebaWcaDispersionForce", "getEpsh") : ( 'unit.kilojoule_per_mole',()),
317("AmoebaWcaDispersionForce", "getSlevy") : ( None, ()),
318("AmoebaWcaDispersionForce", "getShctd") : ( None, ()),
319
320("HippoNonbondedForce", "getExtrapolationCoefficients") : ( None, ()),
321("HippoNonbondedForce", "getParticleParameters") : ( None, ('unit.elementary_charge', 'unit.elementary_charge*unit.nanometer',
322 'unit.elementary_charge*unit.nanometer**2', 'unit.elementary_charge',
323 None, None, None, None, None, None, None, None, None, None, None, None)),
324("HippoNonbondedForce", "getInducedDipoles") : ( None, ()),
325("HippoNonbondedForce", "getLabFramePermanentDipoles") : ( None, ()),
326
327("Context", "getParameter") : (None, ()),
328("Context", "getParameters") : (None, ()),
329("Context", "getMolecules") : (None, ()),
330("Context", "getState") : (None, (None, None, None)),
331("Context", "setPeriodicBoxVectors") : (None, ("unit.nanometer", "unit.nanometer", "unit.nanometer")),
332("Context", "setPositions") : (None, ("unit.nanometer",)),
333("Context", "getTime") : ("unit.picosecond", ()),
334("Context", "setTime") : (None, ("unit.picosecond",)),
335("Context", "getStepCount") : (None, ()),
336("Context", "setStepCount") : (None, (None,)),
337("Context", "setVelocities") : (None, ("unit.nanometer/unit.picosecond",)),
338("CMAPTorsionForce", "getMapParameters") : (None, (None, "unit.kilojoule_per_mole")),
339("CMAPTorsionForce", "setMapParameters") : (None, (None, None, "unit.kilojoule_per_mole")),
340("CMAPTorsionForce", "getTorsionParameters") : (None, ()),
341("CMMotionRemover", "getFrequency") : (None, ()),
342("CustomAngleForce", "getNumPerAngleParameters") : (None, ()),
343("CustomAngleForce", "getNumGlobalParameters") : (None, ()),
344("CustomAngleForce", "getEnergyFunction") : (None, ()),
345("CustomAngleForce", "getPerAngleParameterName") : (None, ()),
346("CustomAngleForce", "getGlobalParameterName") : (None, ()),
347("CustomAngleForce", "getAngleParameters") : (None, ()),
348("CustomBondForce", "getNumPerBondParameters") : (None, ()),
349("CustomBondForce", "getNumGlobalParameters") : (None, ()),
350("CustomBondForce", "getEnergyFunction") : (None, ()),
351("CustomBondForce", "getPerBondParameterName") : (None, ()),
352("CustomBondForce", "getGlobalParameterName") : (None, ()),
353("CustomBondForce", "getBondParameters") : (None, ()),
354("CustomExternalForce", "getNumPerParticleParameters") : (None, ()),
355("CustomExternalForce", "getNumGlobalParameters") : (None, ()),
356("CustomExternalForce", "getEnergyFunction") : (None, ()),
357("CustomExternalForce", "getPerParticleParameterName") : (None, ()),
358("CustomExternalForce", "getGlobalParameterName") : (None, ()),
359("CustomExternalForce", "getParticleParameters") : (None, ()),
360("CustomGBForce", "getNumExclusions") : (None, ()),
361("CustomGBForce", "getNumPerParticleParameters") : (None, ()),
362("CustomGBForce", "getNumGlobalParameters") : (None, ()),
363("CustomGBForce", "getNumFunctions") : (None, ()),
364("CustomGBForce", "getNumComputedValues") : (None, ()),
365("CustomGBForce", "getNumEnergyTerms") : (None, ()),
366("CustomGBForce", "getPerParticleParameterName") : (None, ()),
367("CustomGBForce", "getGlobalParameterName") : (None, ()),
368("CustomGBForce", "getParticleParameters") : (None, ()),
369("CustomGBForce", "getComputedValueParameters") : (None, ()),
370("CustomGBForce", "getEnergyTermParameters") : (None, ()),
371("CustomGBForce", "getExclusionParticles") : (None, ()),
372("CustomGBForce", "getFunctionParameters") : (None, ()),
373("CustomHbondForce", "getAcceptorParameters") : (None, ()),
374("CustomHbondForce", "getDonorParameters") : (None, ()),
375("CustomHbondForce", "getEnergyFunction") : (None, ()),
376("CustomHbondForce", "getExclusionParticles") : (None, ()),
377("CustomHbondForce", "getFunctionParameters") : (None, ()),
378("CustomHbondForce", "getNumAcceptors") : (None, ()),
379("CustomHbondForce", "getNumDonors") : (None, ()),
380("CustomHbondForce", "getNumExclusions") : (None, ()),
381("CustomHbondForce", "getNumFunctions") : (None, ()),
382("CustomHbondForce", "getNumGlobalParameters") : (None, ()),
383("CustomHbondForce", "getNumPerAcceptorParameters") : (None, ()),
384("CustomHbondForce", "getNumPerDonorParameters") : (None, ()),
385("CustomHbondForce", "getGlobalParameterName") : (None, ()),
386("CustomHbondForce", "getPerAcceptorParameterName") : (None, ()),
387("CustomHbondForce", "getPerDonorParameterName") : (None, ()),
388("CustomNonbondedForce", "getEnergyFunction") : (None, ()),
389("CustomNonbondedForce", "getExceptionParameters") : (None, ()),
390("CustomNonbondedForce", "getExclusionParticles") : (None, ()),
391("CustomNonbondedForce", "getFunctionParameters") : (None, ()),
392("CustomNonbondedForce", "getGlobalParameterName") : (None, ()),
393("CustomNonbondedForce", "getNumExclusions") : (None, ()),
394("CustomNonbondedForce", "getNumFunctions") : (None, ()),
395("CustomNonbondedForce", "getNumPerParticleParameters") : (None, ()),
396("CustomNonbondedForce", "getNumParameters") : (None, ()),
397("CustomNonbondedForce", "getNumGlobalParameters") : (None, ()),
398("CustomNonbondedForce", "getParameterCombiningRule") : (None, ()),
399("CustomNonbondedForce", "getParameterName") : (None, ()),
400("CustomNonbondedForce", "getParticleParameters") : (None, ()),
401("CustomNonbondedForce", "getPerParticleParameterName") : (None, ()),
402("CustomTorsionForce", "getNumPerTorsionParameters") : (None, ()),
403("CustomTorsionForce", "getNumGlobalParameters") : (None, ()),
404("CustomTorsionForce", "getEnergyFunction") : (None, ()),
405("CustomTorsionForce", "getPerTorsionParameterName") : (None, ()),
406("CustomTorsionForce", "getGlobalParameterName") : (None, ()),
407("CustomTorsionForce", "getTorsionParameters") : (None, ()),
408("CustomCVForce", "getCollectiveVariable") : (None, ()),
409("CustomCVForce", "getInnerContext") : (None, ()),
410("DrudeForce", "addParticle") : (None, (None, None, None, None, None, "unit.elementary_charge", "unit.nanometer**3", None, None)),
411("DrudeForce", "getParticleParameters") : (None, (None, None, None, None, None, "unit.elementary_charge", "unit.nanometer**3", None, None)),
412("DrudeForce", "setParticleParameters") : (None, (None, None, None, None, None, None, "unit.elementary_charge", "unit.nanometer**3", None, None)),
413("DrudeForce", "getNumScreenedPairs") : (None, ()),
414("DrudeForce", "getScreenedPairParameters") : (None, ()),
415("GBSAOBCForce", "addParticle") : (None, ("unit.elementary_charge", "unit.nanometer", None)),
416("GBSAOBCForce", "getParticleParameters") : (None, ("unit.elementary_charge", "unit.nanometer", None)),
417("GBSAOBCForce", "setParticleParameters") : (None, (None, "unit.elementary_charge", "unit.nanometer", None)),
418("GBSAOBCForce", "getSurfaceAreaEnergy") : ("unit.kilojoule_per_mole/unit.nanometer/unit.nanometer", ()),
419("GBSAOBCForce", "setSurfaceAreaEnergy") : (None, ("unit.kilojoule_per_mole/unit.nanometer/unit.nanometer",)),
420("HarmonicAngleForce", "addAngle") : (None, (None, None, None, "unit.radian", "unit.kilojoule_per_mole/(unit.radian*unit.radian)")),
421("HarmonicAngleForce", "getAngleParameters") : (None, (None, None, None, "unit.radian", "unit.kilojoule_per_mole/(unit.radian*unit.radian)")),
422("HarmonicAngleForce", "setAngleParameters") : (None, (None, None, None, None, "unit.radian", "unit.kilojoule_per_mole/(unit.radian*unit.radian)")),
423("HarmonicBondForce", "addBond") : (None, (None, None, "unit.nanometer", "unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)")),
424("HarmonicBondForce", "getBondParameters") : (None, (None, None, "unit.nanometer", "unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)")),
425("HarmonicBondForce", "setBondParameters") : (None, (None, None, None, "unit.nanometer", "unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)")),
426("MonteCarloBarostat", "getFrequency") : (None, ()),
427("MonteCarloAnisotropicBarostat", "getFrequency") : (None, ()),
428("NonbondedForce", "getPMEParameters") : (None, ("unit.nanometer**-1", None, None, None)),
429("NonbondedForce", "setPMEParameters") : (None, ("unit.nanometer**-1", None, None, None)),
430("NonbondedForce", "addException") : (None, (None, None, "unit.elementary_charge*unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")),
431("NonbondedForce", "getExceptionParameters") : (None, (None, None, "unit.elementary_charge*unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")),
432("NonbondedForce", "setExceptionParameters") : (None, (None, None, None, "unit.elementary_charge*unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")),
433("NonbondedForce", "addParticle") : (None, ("unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")),
434("NonbondedForce", "getParticleParameters") : (None, ("unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")),
435("NonbondedForce", "setParticleParameters") : (None, (None, "unit.elementary_charge", "unit.nanometer", "unit.kilojoule_per_mole")),
436("PeriodicTorsionForce", "addTorsion") : (None, (None, None, None, None, None, "unit.radian", "unit.kilojoule_per_mole")),
437("PeriodicTorsionForce", "getTorsionParameters") : (None, (None, None, None, None, None, "unit.radian", "unit.kilojoule_per_mole")),
438("PeriodicTorsionForce", "setTorsionParameters") : (None, (None, None, None, None, None, None, "unit.radian", "unit.kilojoule_per_mole")),
439("GayBerneForce", "addParticle") : (None, ("unit.nanometer", "unit.kilojoule_per_mole", None, None, "unit.nanometer", "unit.nanometer", "unit.nanometer", None, None, None)),
440("GayBerneForce", "getParticleParameters") : (None, ("unit.nanometer", "unit.kilojoule_per_mole", None, None, "unit.nanometer", "unit.nanometer", "unit.nanometer", None, None, None)),
441("GayBerneForce", "setParticleParameters") : (None, (None, "unit.nanometer", "unit.kilojoule_per_mole", None, None, "unit.nanometer", "unit.nanometer", "unit.nanometer", None, None, None)),
442("Platform", "getDefaultPluginsDirectory") : (None, ()),
443("Platform", "getPropertyDefaultValue") : (None, ()),
444("Platform", "getPropertyNames") : (None, ()),
445("Platform", "getPropertyValue") : (None, ()),
446("Platform", "getSpeed") : (None, ()),
447("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")),
448("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")),
449("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")),
450("State", "getTime") : ("unit.picosecond", ()),
451("State", "getStepCount") : (None, ()),
452("State", "getKineticEnergy") : ("unit.kilojoules_per_mole", ()),
453("State", "getPotentialEnergy") : ("unit.kilojoules_per_mole", ()),
454("State", "getPeriodicBoxVolume") : ("unit.nanometers**3", ()),
455("State", "getPeriodicBoxVectors") : ("unit.nanometers", ()),
456("State", "getParameters") : (None, ()),
457("State", "getEnergyParameterDerivatives") : (None, ()),
458("System", "addParticle") : (None, ("unit.amu",)),
459("System", "addConstraint") : (None, (None, None, "unit.nanometer")),
460("System", "getConstraintParameters") : (None, (None, None, "unit.nanometer")),
461("System", "setConstraintParameters") : (None, (None, None, None, "unit.nanometer")),
462("System", "getForce") : (None, ()),
463("System", "getVirtualSite") : (None, ()),
464("AndersenThemostat", "AndersenThemostat") : (None, ("unit.kelvin", "unit.picosecond**-1")),
465("MonteCarloAnisotropicBarostat", "MonteCarloAnisotropicBarostat") : (None, ("unit.bar", "unit.kelvin", None, None, None, None)),
466("MonteCarloBarostat", "MonteCarloBarostat") : (None, ("unit.bar", "unit.kelvin", None)),
467("MonteCarloMembraneBarostat", "MonteCarloMembraneBarostat") : (None, ("unit.bar", "unit.bar*unit.nanometer", "unit.kelvin", None, None, None)),
468("MonteCarloMembraneBarostat", "getXYMode") : (None, ()),
469("MonteCarloMembraneBarostat", "getZMode") : (None, ()),
470("CustomIntegrator", "CustomIntegrator") : (None, ("unit.picosecond",)),
471("BrownianIntegrator", "BrownianIntegrator") : (None, ("unit.kelvin", "unit.picosecond**-1", "unit.picosecond")),
472("LangevinIntegrator", "LangevinIntegrator") : (None, ("unit.kelvin", "unit.picosecond**-1", "unit.picosecond")),
473("LangevinMiddleIntegrator", "LangevinMiddleIntegrator") : (None, ("unit.kelvin", "unit.picosecond**-1", "unit.picosecond")),
474("VariableLangevinIntegrator", "VariableLangevinIntegrator") : (None, ("unit.kelvin", "unit.picosecond**-1", None)),
475("VerletIntegrator", "VerletIntegrator") : (None, ("unit.picosecond",)),
476("DrudeIntegrator", "getDrudeTemperature") : ("unit.kelvin", ()),
477("DrudeIntegrator", "setDrudeTemperature") : (None, ("unit.kelvin",)),
478("DrudeIntegrator", "getMaxDrudeDistance") : ("unit.nanometer", ()),
479("DrudeIntegrator", "setMaxDrudeDistance") : (None, ("unit.nanometer",)),
480("DrudeLangevinIntegrator", "getDrudeTemperature") : ("unit.kelvin", ()),
481("DrudeLangevinIntegrator", "setDrudeTemperature") : (None, ("unit.kelvin",)),
482("DrudeLangevinIntegrator", "getMaxDrudeDistance") : ("unit.nanometer", ()),
483("DrudeLangevinIntegrator", "setMaxDrudeDistance") : (None, ("unit.nanometer",)),
484("DrudeNoseHooverIntegrator", "getVelocitiesForTemperature") : ("unit.nanometers / unit.picosecond", (None, "unit.kelvin", None)),
485("DrudeLangevinIntegrator", "getDrudeFriction") : ("unit.picosecond**-1", ()),
486("DrudeLangevinIntegrator", "setDrudeFriction") : (None, ("unit.picosecond**-1",)),
487("DrudeSCFIntegrator", "getMinimizationErrorTolerance") : ("unit.kilojoules_per_mole/unit.nanometer", ()),
488("DrudeSCFIntegrator", "setMinimizationErrorTolerance") : (None, ("unit.kilojoules_per_mole/unit.nanometer",)),
489("RPMDIntegrator", "getContractions") : (None, ()),
490("RPMDIntegrator", "getTotalEnergy") : ("unit.kilojoules_per_mole", ()),
491("RPMDIntegrator", "getState"): (None,(None, None, None, None)),
492("RMSDForce", "getReferencePositions") : ("unit.nanometer", ()),
493("RMSDForce", "setReferencePositions") : (None, ("unit.nanometer",)),
494("RMSDForce", "getParticles") : (None, ()),
495("NoseHooverChain", "NoseHooverChain") : (None, ("unit.kelvin", "unit.kelvin", "unit.picosecond**-1", "unit.picosecond**-1", None, None, None, None, None, None, None)),
496("NoseHooverChain", "getThermostatedPairs") : (None, ()),
497("NoseHooverChain", "getThermostatedAtoms") : (None, ()),
498("NoseHooverChain", "getYoshidaSuzukiWeights") : (None, ()),
499("NoseHooverIntegrator", "setTemperature") : (None, ("unit.kelvin", None)),
500("NoseHooverIntegrator", "setRelativeTemperature") : (None, ("unit.kelvin", None) ),
501("NoseHooverIntegrator", "setCollisionFrequency") : (None, ("unit.picosecond**-1", None)),
502("NoseHooverIntegrator", "setRelativeCollisionFrequency") : (None, ("unit.picosecond**-1", None)),
503("NoseHooverIntegrator", "computeHeatBathEnergy") : ( "unit.kilojoules_per_mole", ()),
504("NoseHooverIntegrator", "addThermostat"): (None, ("unit.kelvin", "unit.picosecond**-1", None, None, None)),
505("NoseHooverIntegrator", "addSubsystemThermostat"): (None, (None, None, "unit.kelvin", "unit.picosecond**-1", "unit.kelvin", "unit.picosecond**-1", None, None, None)),
506("NoseHooverIntegrator", "getNumThermostats") : (None, ()),
507("NoseHooverIntegrator", "getThermostat") : (None, ()),
508("NoseHooverIntegrator", "getMaximumPairDistance") : ("unit.nanometer", ()),
509("NoseHooverIntegrator", "setMaximumPairDistance") : (None, ("unit.nanometer",)),
510("DrudeNoseHooverIntegrator", "getMaxDrudeDistance") : ("unit.nanometer", ()),
511("DrudeNoseHooverIntegrator", "setMaxDrudeDistance") : (None, ("unit.nanometer",)),
512("LocalEnergyMinimizer", "minimize") : (None, (None, "unit.kilojoules_per_mole/unit.nanometer", None)),
513("ATMForce", "getForce") : (None, ()),
514("ATMForce", "getPerturbationEnergy") : ('unit.kilojoule_per_mole', ()),
515("ATMForce", "getDefaultLambda1") : (None, ()),
516("ATMForce", "getDefaultLambda2") : (None, ()),
517("ATMForce", "getDefaultAlpha") : ('unit.kilojoule_per_mole**-1', ()),
518("ATMForce", "getDefaultU0") : ('unit.kilojoule_per_mole', ()),
519("ATMForce", "getDefaultW0") : ('unit.kilojoule_per_mole', ()),
520("ATMForce", "getDefaultDirection") : (None, ()),
521("ATMForce", "getDefaultUmax") : ('unit.kilojoule_per_mole', ()),
522("ATMForce", "getDefaultUbcore") : ('unit.kilojoule_per_mole', ()),
523("ATMForce", "getDefaultAcore") : (None, ()),
524("ATMForce", "getParticleParameters") : (None, ("unit.nanometer", "unit.nanometer")),
525}