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tsoc
openmm
Commits
08eefd66
Commit
08eefd66
authored
Oct 03, 2014
by
peastman
Browse files
Created Python API for MonteCarloMembraneBarostat
parent
7d1e3fc4
Changes
2
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2 changed files
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4 additions
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-0
openmmapi/include/OpenMM.h
openmmapi/include/OpenMM.h
+1
-0
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+3
-0
No files found.
openmmapi/include/OpenMM.h
View file @
08eefd66
...
@@ -56,6 +56,7 @@
...
@@ -56,6 +56,7 @@
#include "openmm/LocalEnergyMinimizer.h"
#include "openmm/LocalEnergyMinimizer.h"
#include "openmm/MonteCarloAnisotropicBarostat.h"
#include "openmm/MonteCarloAnisotropicBarostat.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloMembraneBarostat.h"
#include "openmm/NonbondedForce.h"
#include "openmm/NonbondedForce.h"
#include "openmm/Context.h"
#include "openmm/Context.h"
#include "openmm/OpenMMException.h"
#include "openmm/OpenMMException.h"
...
...
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
08eefd66
...
@@ -156,6 +156,7 @@ UNITS = {
...
@@ -156,6 +156,7 @@ UNITS = {
(
"*"
,
"getDefaultPressureX"
)
:
(
"unit.bar"
,
()),
(
"*"
,
"getDefaultPressureX"
)
:
(
"unit.bar"
,
()),
(
"*"
,
"getDefaultPressureY"
)
:
(
"unit.bar"
,
()),
(
"*"
,
"getDefaultPressureY"
)
:
(
"unit.bar"
,
()),
(
"*"
,
"getDefaultPressureZ"
)
:
(
"unit.bar"
,
()),
(
"*"
,
"getDefaultPressureZ"
)
:
(
"unit.bar"
,
()),
(
"*"
,
"getDefaultSurfaceTension"
)
:
(
"unit.bar*unit.nanometer"
,
()),
(
"*"
,
"getDefaultTemperature"
)
:
(
"unit.kelvin"
,
()),
(
"*"
,
"getDefaultTemperature"
)
:
(
"unit.kelvin"
,
()),
(
"*"
,
"getErrorTolerance"
)
:
(
None
,
()),
(
"*"
,
"getErrorTolerance"
)
:
(
None
,
()),
(
"*"
,
"getEwaldErrorTolerance"
)
:
(
None
,
()),
(
"*"
,
"getEwaldErrorTolerance"
)
:
(
None
,
()),
...
@@ -416,6 +417,8 @@ UNITS = {
...
@@ -416,6 +417,8 @@ UNITS = {
(
"System"
,
"getForce"
)
:
(
None
,
()),
(
"System"
,
"getForce"
)
:
(
None
,
()),
(
"System"
,
"getVirtualSite"
)
:
(
None
,
()),
(
"System"
,
"getVirtualSite"
)
:
(
None
,
()),
(
"DrudeLangevinIntegrator"
,
"getDrudeTemperature"
)
:
(
"unit.kelvin"
,
()),
(
"DrudeLangevinIntegrator"
,
"getDrudeTemperature"
)
:
(
"unit.kelvin"
,
()),
(
"MonteCarloMembraneBarostat"
,
"getXYMode"
)
:
(
None
,
()),
(
"MonteCarloMembraneBarostat"
,
"getZMode"
)
:
(
None
,
()),
(
"DrudeLangevinIntegrator"
,
"getDrudeFriction"
)
:
(
"1/unit.picosecond"
,
()),
(
"DrudeLangevinIntegrator"
,
"getDrudeFriction"
)
:
(
"1/unit.picosecond"
,
()),
(
"DrudeSCFIntegrator"
,
"getMinimizationErrorTolerance"
)
:
(
"unit.kilojoules_per_mole/unit.nanometer"
,
()),
(
"DrudeSCFIntegrator"
,
"getMinimizationErrorTolerance"
)
:
(
"unit.kilojoules_per_mole/unit.nanometer"
,
()),
(
"RPMDIntegrator"
,
"getContractions"
)
:
(
None
,
()),
(
"RPMDIntegrator"
,
"getContractions"
)
:
(
None
,
()),
...
...
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