Improved units checking for function arguments (#3010)

wrappers/python/src/swig_doxygen/swigInputConfig.py

@@ -168,10 +168,13 @@ REQUIRE_ORDERED_SET = {("CustomNonbondedForce", "addInteractionGroup") : [0, 1],
 UNITS = {
 ("*", "getConstraintTolerance") : (None, ()),
 ("*", "getCutoffDistance") : ("unit.nanometers", ()),
+("*", "setCutoffDistance") : (None, ("unit.nanometers",)),
 ("*", "getSwitchingDistance") : ("unit.nanometers", ()),
-("*", "getDefaultCollisionFrequency") : ("1/unit.picosecond", ()),
-("*", "getDefaultPeriodicBoxVectors")
- : (None, ('unit.nanometer', 'unit.nanometer', 'unit.nanometer')),
+("*", "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", ()),
@@ -187,7 +190,8 @@ UNITS = {
 ("*", "getRelativeTemperature") : ("unit.kelvin", ()),
 ("*", "getErrorTolerance") : (None, ()),
 ("*", "getEwaldErrorTolerance") : (None, ()),
-("*", "getFriction") : ("1/unit.picosecond", ()),
+("*", "getFriction") : ("unit.picosecond**-1", ()),
+("*", "setFriction") : (None, ("unit.picosecond**-1",)),
 ("*", "getGlobalVariable") : (None, ()),
 ("*", "getGlobalVariableByName") : (None, ()),
 ("*", "getIntegrator") : (None, ()),
@@ -205,6 +209,7 @@ UNITS = {
 ("*", "getNumTorsions") : (None, ()),
 ("*", "getOpenMMVersion") : (None, ()),
 ("*", "getParticleMass") : ("unit.amu", ()),
+("*", "setParticleMass") : (None, (None, "unit.amu")),
 ("*", "getPlatform") : (None, ()),
 ("*", "getPlatformByName") : (None, ()),
 ("*", "getPluginLoadFailures"): (None, ()),
@@ -213,14 +218,15 @@ UNITS = {
 ("*", "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", ()),
-("*", "getRelativeTemperature") : ("unit.kelvin", ()),
-("*", "getCollisionFrequency") : ( "1/unit.picosecond", ()),
-("*", "getRelativeCollisionFrequency") : ( "1/unit.picosecond", ()),
+("*", "getCollisionFrequency") : ( "unit.picosecond**-1", ()),
+("*", "getRelativeCollisionFrequency") : ( "unit.picosecond**-1", ()),
 ("*", "getUseDispersionCorrection") : (None, ()),
 ("*", "getWeight") : (None, ()),
 ("*", "getWeight12") : (None, ()),
@@ -355,7 +361,12 @@ UNITS = {
 ("Context", "getParameters") : (None, ()),
 ("Context", "getMolecules") : (None, ()),
 ("Context", "getState") : (None, (None, None, None)),
-("CMAPTorsionForce", "getMapParameters") : (None, (None, 'unit.kilojoule_per_mole')),
+("Context", "setPeriodicBoxVectors") : (None, ("unit.nanometer", "unit.nanometer", "unit.nanometer")),
+("Context", "setPositions") : (None, ("unit.nanometer",)),
+("Context", "setTime") : (None, ("unit.picosecond",)),
+("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, ()),
@@ -426,68 +437,91 @@ UNITS = {
 ("CustomTorsionForce", "getTorsionParameters") : (None, ()),
 ("CustomCVForce", "getCollectiveVariable") : (None, ()),
 ("CustomCVForce", "getInnerContext") : (None, ()),
-("DrudeForce", "getParticleParameters") : (None, (None, None, None, None, None, 'unit.elementary_charge', 'unit.nanometer**3', None, 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", "getParticleParameters")
- : (None, ('unit.elementary_charge',
-           'unit.nanometer', None)),
-("GBSAOBCForce", "getSurfaceAreaEnergy") : ('unit.kilojoule_per_mole/unit.nanometer/unit.nanometer', ()),
-("HarmonicAngleForce", "getAngleParameters")
- : (None, (None, None, None, 'unit.radian',
-           'unit.kilojoule_per_mole/(unit.radian*unit.radian)')),
-("HarmonicBondForce", "getBondParameters")
- : (None, (None, None, 'unit.nanometer',
-           'unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)')),
+("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, ('1/unit.nanometer', None, None, None)),
-("NonbondedForce", "getExceptionParameters")
- : (None, (None, None,
-           'unit.elementary_charge*unit.elementary_charge',
-           'unit.nanometer', 'unit.kilojoule_per_mole')),
-("NonbondedForce", "getParticleParameters")
- : (None, ('unit.elementary_charge',
-           'unit.nanometer', 'unit.kilojoule_per_mole')),
-("PeriodicTorsionForce", "getTorsionParameters")
- : (None, (None, None, None, None,
-           None, 'unit.radian', 'unit.kilojoule_per_mole')),
-("GayBerneForce", "getParticleParameters")
- : (None, ('unit.nanometer', 'unit.kilojoule_per_mole', None, None, 'unit.nanometer', 'unit.nanometer', 'unit.nanometer', None, None, 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", "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')),
-("State", "getTime") : ('unit.picosecond', ()),
-("State", "getKineticEnergy") : ('unit.kilojoules_per_mole', ()),
-("State", "getPotentialEnergy") : ('unit.kilojoules_per_mole', ()),
-("State", "getPeriodicBoxVolume") : ('unit.nanometers**3', ()),
-("State", "getPeriodicBoxVectors") : ('unit.nanometers', ()),
+("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", "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", "getConstraintParameters") : (None, (None, None, 'unit.nanometer')),
+("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", ()),
-("DrudeNoseHooverIntegrator", "getVelocitiesForTemperature") : ("unit.nanometers / unit.picosecond", ()),
-("MonteCarloMembraneBarostat", "MonteCarloMembraneBarostat") : (None, ("unit.bar", "unit.bar*unit.nanometer", "unit.kelvin", None, None, None)),
-("MonteCarloMembraneBarostat", "getXYMode") : (None, ()),
-("MonteCarloMembraneBarostat", "getZMode") : (None, ()),
+("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, ()),
@@ -497,8 +531,7 @@ UNITS = {
 ("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", "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", ()),