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tsoc
openmm
Commits
1db349e5
Commit
1db349e5
authored
Sep 27, 2012
by
Peter Eastman
Browse files
Major cleanup of the AMOEBA API
parent
a919f305
Changes
81
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1 changed file
with
1 addition
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19 deletions
+1
-19
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+1
-19
No files found.
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
1db349e5
...
@@ -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'
)),
...
...
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