Commit 15a68e22 authored by Peter Eastman's avatar Peter Eastman
Browse files

Return dimensionless quantities as numbers, not Quantities with unit=dimensionless.

parent ecbbf442
...@@ -185,7 +185,7 @@ STEAL_OWNERSHIP = {("Platform", "registerPlatform") : [0], ...@@ -185,7 +185,7 @@ STEAL_OWNERSHIP = {("Platform", "registerPlatform") : [0],
# This is a list of units to attach to return values and method args. # This is a list of units to attach to return values and method args.
# Indexed by (ClassName, MethodsName) # Indexed by (ClassName, MethodsName)
UNITS = { UNITS = {
("*", "getConstraintTolerance") : ("unit.dimensionless", ()), ("*", "getConstraintTolerance") : (None, ()),
("*", "getCutoffDistance") : ("unit.nanometers", ()), ("*", "getCutoffDistance") : ("unit.nanometers", ()),
("*", "getDefaultCollisionFrequency") : ("1/unit.picosecond", ()), ("*", "getDefaultCollisionFrequency") : ("1/unit.picosecond", ()),
("*", "getDefaultPeriodicBoxVectors") ("*", "getDefaultPeriodicBoxVectors")
...@@ -214,9 +214,9 @@ UNITS = { ...@@ -214,9 +214,9 @@ UNITS = {
("*", "getPlatform") : (None, ()), ("*", "getPlatform") : (None, ()),
("*", "getPlatformByName") : (None, ()), ("*", "getPlatformByName") : (None, ()),
("*", "getRandomNumberSeed") : (None, ()), ("*", "getRandomNumberSeed") : (None, ()),
("*", "getReactionFieldDielectric") : ("unit.dimensionless", ()), ("*", "getReactionFieldDielectric") : (None, ()),
("*", "getSoluteDielectric") : ("unit.dimensionless", ()), ("*", "getSoluteDielectric") : (None, ()),
("*", "getSolventDielectric") : ("unit.dimensionless", ()), ("*", "getSolventDielectric") : (None, ()),
("*", "getStepSize") : ("unit.picosecond", ()), ("*", "getStepSize") : ("unit.picosecond", ()),
("*", "getSystem") : (None, ()), ("*", "getSystem") : (None, ()),
("*", "getUseDispersionCorrection") : (None, ()), ("*", "getUseDispersionCorrection") : (None, ()),
...@@ -236,7 +236,7 @@ UNITS = { ...@@ -236,7 +236,7 @@ UNITS = {
("SerializationProxy", "getTypeName") : (None, ()), ("SerializationProxy", "getTypeName") : (None, ()),
# check getSurfaceAreaFactor # check getSurfaceAreaFactor
("AmoebaGeneralizedKirkwoodForce", "getParticleParameters") : (None, ('unit.elementary_charge', 'unit.nanometer', 'unit.dimensionless')), ("AmoebaGeneralizedKirkwoodForce", "getParticleParameters") : (None, ('unit.elementary_charge', 'unit.nanometer', None)),
("AmoebaGeneralizedKirkwoodForce", "getDielectricOffset") : ( 'unit.nanometer', ()), ("AmoebaGeneralizedKirkwoodForce", "getDielectricOffset") : ( 'unit.nanometer', ()),
("AmoebaGeneralizedKirkwoodForce", "getIncludeCavityTerm") : ( None,()), ("AmoebaGeneralizedKirkwoodForce", "getIncludeCavityTerm") : ( None,()),
("AmoebaGeneralizedKirkwoodForce", "getProbeRadius") : ( 'unit.nanometer', ()), ("AmoebaGeneralizedKirkwoodForce", "getProbeRadius") : ( 'unit.nanometer', ()),
...@@ -317,7 +317,7 @@ UNITS = { ...@@ -317,7 +317,7 @@ UNITS = {
("AmoebaUreyBradleyForce", "getAmoebaGlobalUreyBradleyQuartic") : ( None, ()), ("AmoebaUreyBradleyForce", "getAmoebaGlobalUreyBradleyQuartic") : ( None, ()),
("AmoebaUreyBradleyForce", "getUreyBradleyParameters") : ( None, (None, None, 'unit.nanometer', 'unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)')), ("AmoebaUreyBradleyForce", "getUreyBradleyParameters") : ( None, (None, None, 'unit.nanometer', 'unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)')),
("AmoebaVdwForce", "getParticleParameters") : ( None, ('unit.dimensionless', 'unit.dimensionless', 'unit.dimensionless', 'unit.nanometer', 'unit.kilojoule_per_mole', 'unit.dimensionless')), ("AmoebaVdwForce", "getParticleParameters") : ( None, (None, None, None, 'unit.nanometer', 'unit.kilojoule_per_mole', None)),
("AmoebaVdwForce", "getSigmaCombiningRule") : ( None, ()), ("AmoebaVdwForce", "getSigmaCombiningRule") : ( None, ()),
("AmoebaVdwForce", "getEpsilonCombiningRule") : ( None, ()), ("AmoebaVdwForce", "getEpsilonCombiningRule") : ( None, ()),
("AmoebaVdwForce", "getParticleExclusions") : ( None, ()), ("AmoebaVdwForce", "getParticleExclusions") : ( None, ()),
...@@ -420,7 +420,7 @@ UNITS = { ...@@ -420,7 +420,7 @@ UNITS = {
("GBSAOBCForce", "getNonbondedMethod") : (None, ()), ("GBSAOBCForce", "getNonbondedMethod") : (None, ()),
("GBSAOBCForce", "getParticleParameters") ("GBSAOBCForce", "getParticleParameters")
: (None, ('unit.elementary_charge', : (None, ('unit.elementary_charge',
'unit.nanometer', 'unit.dimensionless')), 'unit.nanometer', None)),
("GBVIForce", "getNonbondedMethod") : (None, ()), ("GBVIForce", "getNonbondedMethod") : (None, ()),
("GBVIForce", "getBornRadiusScalingMethod") : (None, ()), ("GBVIForce", "getBornRadiusScalingMethod") : (None, ()),
("GBVIForce", "getQuinticLowerLimitFactor") : (None, ()), ("GBVIForce", "getQuinticLowerLimitFactor") : (None, ()),
...@@ -433,12 +433,12 @@ UNITS = { ...@@ -433,12 +433,12 @@ UNITS = {
("GBSAOBCSoftcoreForce", "getNonbondedMethod") : (None, ()), ("GBSAOBCSoftcoreForce", "getNonbondedMethod") : (None, ()),
("GBSAOBCSoftcoreForce", "getParticleParameters") ("GBSAOBCSoftcoreForce", "getParticleParameters")
: (None, ('unit.elementary_charge', 'unit.nanometer', : (None, ('unit.elementary_charge', 'unit.nanometer',
'unit.dimensionless', 'unit.dimensionless')), None, None)),
("GBSAOBCSoftcoreForce", "getNonPolarPrefactor") ("GBSAOBCSoftcoreForce", "getNonPolarPrefactor")
: ('unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)', ()), : ('unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)', ()),
("GBVISoftcoreForce", "getParticleParameters") ("GBVISoftcoreForce", "getParticleParameters")
: (None, ('unit.elementary_charge', 'unit.nanometer', : (None, ('unit.elementary_charge', 'unit.nanometer',
'unit.kilojoule_per_mole', 'unit.dimensionless')), 'unit.kilojoule_per_mole', None)),
("GBVISoftcoreForce", "getBondParameters") ("GBVISoftcoreForce", "getBondParameters")
: (None, (None, None, 'unit.nanometer')), : (None, (None, None, 'unit.nanometer')),
("GBVISoftcoreForce", "getNonbondedMethod") : (None, ()), ("GBVISoftcoreForce", "getNonbondedMethod") : (None, ()),
...@@ -463,12 +463,12 @@ UNITS = { ...@@ -463,12 +463,12 @@ UNITS = {
("NonbondedSoftcoreForce", "getNonbondedMethod") : (None, ()), ("NonbondedSoftcoreForce", "getNonbondedMethod") : (None, ()),
("NonbondedSoftcoreForce", "getParticleParameters") ("NonbondedSoftcoreForce", "getParticleParameters")
: (None, ('unit.elementary_charge', 'unit.nanometer', : (None, ('unit.elementary_charge', 'unit.nanometer',
'unit.kilojoule_per_mole', 'unit.dimensionless')), 'unit.kilojoule_per_mole', None)),
("NonbondedSoftcoreForce", "getExceptionParameters") ("NonbondedSoftcoreForce", "getExceptionParameters")
: (None, (None, None, : (None, (None, None,
'unit.elementary_charge*unit.elementary_charge', 'unit.elementary_charge*unit.elementary_charge',
'unit.nanometer', 'unit.kilojoule_per_mole', 'unit.nanometer', 'unit.kilojoule_per_mole',
'unit.dimensionless')), None)),
("PeriodicTorsionForce", "getTorsionParameters") ("PeriodicTorsionForce", "getTorsionParameters")
: (None, (None, None, None, None, : (None, (None, None, None, None,
None, 'unit.radian', 'unit.kilojoule_per_mole')), None, 'unit.radian', 'unit.kilojoule_per_mole')),
......
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