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tsoc
openmm
Commits
ffdce362
"...ssh:/git@developer.sourcefind.cn:2222/tsoc/openmm.git" did not exist on "9a08d9bee663577c5e169330ad9710101b6eaf49"
Commit
ffdce362
authored
May 31, 2013
by
peastman
Browse files
Created Python API for ring polymer contraction
parent
8656e3ba
Changes
3
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3 changed files
with
5 additions
and
10 deletions
+5
-10
wrappers/python/src/swig_doxygen/OpenMM.i
wrappers/python/src/swig_doxygen/OpenMM.i
+1
-0
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+1
-0
wrappers/python/src/swig_doxygen/swig_lib/python/pythoncode.i
...pers/python/src/swig_doxygen/swig_lib/python/pythoncode.i
+3
-10
No files found.
wrappers/python/src/swig_doxygen/OpenMM.i
View file @
ffdce362
...
@@ -31,6 +31,7 @@ namespace std {
...
@@ -31,6 +31,7 @@ namespace std {
%
template
(
vectorstring
)
vector
<
string
>
;
%
template
(
vectorstring
)
vector
<
string
>
;
%
template
(
mapstringstring
)
map
<
string
,
string
>
;
%
template
(
mapstringstring
)
map
<
string
,
string
>
;
%
template
(
mapstringdouble
)
map
<
string
,
double
>
;
%
template
(
mapstringdouble
)
map
<
string
,
double
>
;
%
template
(
mapii
)
map
<
int
,
int
>
;
}
;
}
;
%
include
"windows.i"
%
include
"windows.i"
...
...
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
ffdce362
...
@@ -446,5 +446,6 @@ UNITS = {
...
@@ -446,5 +446,6 @@ UNITS = {
(
"DrudeLangevinIntegrator"
,
"getDrudeTemperature"
)
:
(
"unit.kelvin"
,
()),
(
"DrudeLangevinIntegrator"
,
"getDrudeTemperature"
)
:
(
"unit.kelvin"
,
()),
(
"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
,
()),
}
}
wrappers/python/src/swig_doxygen/swig_lib/python/pythoncode.i
View file @
ffdce362
...
@@ -282,16 +282,9 @@ def stripUnits(args):
...
@@ -282,16 +282,9 @@ def stripUnits(args):
#
JDC
:
End
workaround
.
#
JDC
:
End
workaround
.
#
arg
=
arg
.
value_in_unit_system
(
unit
.
md_unit_system
)
#
arg
=
arg
.
value_in_unit_system
(
unit
.
md_unit_system
)
elif
isinstance
(
arg
,
dict
)
:
elif
isinstance
(
arg
,
dict
)
:
newArg
=
{}
newKeys
=
stripUnits
(
arg
.
keys
())
for
key
in
arg
:
newValues
=
stripUnits
(
arg
.
values
())
newKey
=
key
arg
=
dict
(
zip
(
newKeys
,
newValues
))
newValue
=
arg
[
key
]
if
not
_is_string
(
newKey
)
:
newKey
=
stripUnits
(
newKey
)
if
not
_is_string
(
newValue
)
:
newValue
=
stripUnits
(
newValue
)
newArg
[
newKey
]
=
newValue
arg
=
newArg
elif
not
_is_string
(
arg
)
:
elif
not
_is_string
(
arg
)
:
try
:
try
:
iter
(
arg
)
iter
(
arg
)
...
...
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