Commit 1db349e5 authored by Peter Eastman's avatar Peter Eastman
Browse files

Major cleanup of the AMOEBA API

parent a919f305
...@@ -24,9 +24,7 @@ SKIP_METHODS = [('State',), ...@@ -24,9 +24,7 @@ SKIP_METHODS = [('State',),
('AmoebaOutOfPlaneBendForceImpl',), ('AmoebaOutOfPlaneBendForceImpl',),
('AmoebaPiTorsionForceImpl',), ('AmoebaPiTorsionForceImpl',),
('AmoebaStretchBendForceImpl',), ('AmoebaStretchBendForceImpl',),
('AmoebaTorsionForceImpl',),
('AmoebaTorsionTorsionForceImpl',), ('AmoebaTorsionTorsionForceImpl',),
('AmoebaUreyBradleyForceImpl',),
('AmoebaVdwForceImpl',), ('AmoebaVdwForceImpl',),
('AmoebaWcaDispersionForceImpl',), ('AmoebaWcaDispersionForceImpl',),
('AndersenThermostatImpl',), ('AndersenThermostatImpl',),
...@@ -44,9 +42,7 @@ SKIP_METHODS = [('State',), ...@@ -44,9 +42,7 @@ SKIP_METHODS = [('State',),
('CalcAmoebaOutOfPlaneBendForceKernel',), ('CalcAmoebaOutOfPlaneBendForceKernel',),
('CalcAmoebaPiTorsionForceKernel',), ('CalcAmoebaPiTorsionForceKernel',),
('CalcAmoebaStretchBendForceKernel',), ('CalcAmoebaStretchBendForceKernel',),
('CalcAmoebaTorsionForceKernel',),
('CalcAmoebaTorsionTorsionForceKernel',), ('CalcAmoebaTorsionTorsionForceKernel',),
('CalcAmoebaUreyBradleyForceKernel',),
('CalcAmoebaVdwForceKernel',), ('CalcAmoebaVdwForceKernel',),
('CalcAmoebaWcaDispersionForceKernel',), ('CalcAmoebaWcaDispersionForceKernel',),
('CalcCMAPTorsionForceKernel',), ('CalcCMAPTorsionForceKernel',),
...@@ -134,7 +130,6 @@ SKIP_METHODS = [('State',), ...@@ -134,7 +130,6 @@ SKIP_METHODS = [('State',),
('TorsionTorsionInfo',), ('TorsionTorsionInfo',),
('UpdateStateDataKernel',), ('UpdateStateDataKernel',),
('UpdateTimeKernel',), ('UpdateTimeKernel',),
('UreyBradleyInfo',),
('VdwInfo',), ('VdwInfo',),
('WcaDispersionInfo',), ('WcaDispersionInfo',),
('Context', 'getState'), ('Context', 'getState'),
...@@ -161,9 +156,6 @@ NO_OUTPUT_ARGS = [('LocalEnergyMinimizer', 'minimize', 'context'), ...@@ -161,9 +156,6 @@ NO_OUTPUT_ARGS = [('LocalEnergyMinimizer', 'minimize', 'context'),
('System', 'getDefaultPeriodicBoxVectors', 'b'), ('System', 'getDefaultPeriodicBoxVectors', 'b'),
('System', 'getDefaultPeriodicBoxVectors', 'c'), ('System', 'getDefaultPeriodicBoxVectors', 'c'),
('Platform', 'setPropertyValue', 'context'), ('Platform', 'setPropertyValue', 'context'),
('AmoebaTorsionForce', 'addTorsion', 'torsion1'),
('AmoebaTorsionForce', 'addTorsion', 'torsion2'),
('AmoebaTorsionForce', 'addTorsion', 'torsion3'),
('AmoebaTorsionTorsionForce', 'setTorsionTorsionGrid', 'grid'), ('AmoebaTorsionTorsionForce', 'setTorsionTorsionGrid', 'grid'),
('AmoebaVdwForce', 'setParticleExclusions', 'exclusions'), ('AmoebaVdwForce', 'setParticleExclusions', 'exclusions'),
('AmoebaMultipoleForce', 'addParticle', 'molecularDipole'), ('AmoebaMultipoleForce', 'addParticle', 'molecularDipole'),
...@@ -264,7 +256,6 @@ UNITS = { ...@@ -264,7 +256,6 @@ UNITS = {
("AmoebaMultipoleForce", "getCutoffDistance") : ( 'unit.nanometer',()), ("AmoebaMultipoleForce", "getCutoffDistance") : ( 'unit.nanometer',()),
("AmoebaMultipoleForce", "getAEwald") : ( '1/unit.nanometer',()), ("AmoebaMultipoleForce", "getAEwald") : ( '1/unit.nanometer',()),
("AmoebaMultipoleForce", "getPmeBSplineOrder") : ( None,()), ("AmoebaMultipoleForce", "getPmeBSplineOrder") : ( None,()),
("AmoebaMultipoleForce", "getMutualInducedIterationMethod") : ( None, ()),
("AmoebaMultipoleForce", "getMutualInducedMaxIterations") : ( None, ()), ("AmoebaMultipoleForce", "getMutualInducedMaxIterations") : ( None, ()),
("AmoebaMultipoleForce", "getMutualInducedTargetEpsilon") : ( None, ()), ("AmoebaMultipoleForce", "getMutualInducedTargetEpsilon") : ( None, ()),
("AmoebaMultipoleForce", "getEwaldErrorTolerance") : ( None, ()), ("AmoebaMultipoleForce", "getEwaldErrorTolerance") : ( None, ()),
...@@ -305,26 +296,17 @@ UNITS = { ...@@ -305,26 +296,17 @@ UNITS = {
("AmoebaStretchBendForce", "getNumStretchBends") : ( None, ()), ("AmoebaStretchBendForce", "getNumStretchBends") : ( None, ()),
("AmoebaStretchBendForce", "getStretchBendParameters") : ( None, (None, None, None, 'unit.nanometer', 'unit.nanometer', 'unit.radian', 'unit.kilojoule_per_mole/unit.nanometer')), ("AmoebaStretchBendForce", "getStretchBendParameters") : ( None, (None, None, None, 'unit.nanometer', 'unit.nanometer', 'unit.radian', 'unit.kilojoule_per_mole/unit.nanometer')),
("AmoebaTorsionForce", "getNumTorsions") : ( None, ()),
("AmoebaTorsionForce", "getTorsionParameters") : ( None, ()),
("AmoebaTorsionTorsionForce", "getNumTorsionTorsions") : ( None, ()), ("AmoebaTorsionTorsionForce", "getNumTorsionTorsions") : ( None, ()),
("AmoebaTorsionTorsionForce", "getNumTorsionTorsionGrids") : ( None, ()), ("AmoebaTorsionTorsionForce", "getNumTorsionTorsionGrids") : ( None, ()),
("AmoebaTorsionTorsionForce", "getTorsionTorsionParameters") : ( None, ()), ("AmoebaTorsionTorsionForce", "getTorsionTorsionParameters") : ( None, ()),
("AmoebaTorsionTorsionForce", "getTorsionTorsionGrid") : ( None, ()), ("AmoebaTorsionTorsionForce", "getTorsionTorsionGrid") : ( None, ()),
("AmoebaUreyBradleyForce", "getNumInteractions") : ( None, ()),
("AmoebaUreyBradleyForce", "getAmoebaGlobalUreyBradleyCubic") : ( None, ()),
("AmoebaUreyBradleyForce", "getAmoebaGlobalUreyBradleyQuartic") : ( None, ()),
("AmoebaUreyBradleyForce", "getUreyBradleyParameters") : ( None, (None, None, 'unit.nanometer', 'unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)')),
("AmoebaVdwForce", "getParticleParameters") : ( None, (None, None, None, 'unit.nanometer', 'unit.kilojoule_per_mole', None)), ("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, ()),
("AmoebaVdwForce", "getCutoff") : ( 'unit.nanometer', ()), ("AmoebaVdwForce", "getCutoff") : ( 'unit.nanometer', ()),
("AmoebaVdwForce", "getUseNeighborList") : ( None, ()), ("AmoebaVdwForce", "getNonbondedMethod") : ( None, ()),
("AmoebaVdwForce", "getPBC") : ( None, ()),
("AmoebaVdwForce", "getParticleParameters") : ( None, (None, None, 'unit.nanometer', 'unit.kilojoule_per_mole', None)), ("AmoebaVdwForce", "getParticleParameters") : ( None, (None, None, 'unit.nanometer', 'unit.kilojoule_per_mole', None)),
("AmoebaWcaDispersionForce", "getParticleParameters") : ( None, ('unit.nanometer', 'unit.kilojoule_per_mole')), ("AmoebaWcaDispersionForce", "getParticleParameters") : ( None, ('unit.nanometer', 'unit.kilojoule_per_mole')),
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment