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tsoc
openmm
Commits
6f1db1fb
Unverified
Commit
6f1db1fb
authored
Apr 30, 2018
by
peastman
Committed by
GitHub
Apr 30, 2018
Browse files
Merge pull request #2054 from peastman/forcefielddir
Improved behavior of adding force field directories
parents
72def6fb
ac27d6b7
Changes
1
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15 additions
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9 deletions
+15
-9
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+15
-9
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wrappers/python/simtk/openmm/app/forcefield.py
View file @
6f1db1fb
...
...
@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
Biological Structures at Stanford, funded under the NIH Roadmap for
Medical Research, grant U54 GM072970. See https://simtk.org.
Portions copyright (c) 2012-201
7
Stanford University and the Authors.
Portions copyright (c) 2012-201
8
Stanford University and the Authors.
Authors: Peter Eastman, Mark Friedrichs
Contributors:
...
...
@@ -49,13 +49,19 @@ from simtk.openmm.app.internal.singleton import Singleton
# Directories from which to load built in force fields.
_dataDirectories
=
[
os
.
path
.
join
(
os
.
path
.
dirname
(
__file__
),
'data'
)]
try
:
_dataDirectories
=
None
def
_getDataDirectories
():
global
_dataDirectories
if
_dataDirectories
is
None
:
_dataDirectories
=
[
os
.
path
.
join
(
os
.
path
.
dirname
(
__file__
),
'data'
)]
try
:
from
pkg_resources
import
iter_entry_points
for
entry
in
iter_entry_points
(
group
=
'openmm.forcefielddir'
):
_dataDirectories
.
append
(
entry
.
load
()())
except
:
except
:
pass
# pkg_resources is not installed
return
_dataDirectories
def
_convertParameterToNumber
(
param
):
if
unit
.
is_quantity
(
param
):
...
...
@@ -205,7 +211,7 @@ class ForceField(object):
# this handles either filenames or open file-like objects
tree
=
etree
.
parse
(
file
)
except
IOError
:
for
dataDir
in
_
d
ataDirectories
:
for
dataDir
in
_
getD
ataDirectories
()
:
f
=
os
.
path
.
join
(
dataDir
,
file
)
if
os
.
path
.
isfile
(
f
):
tree
=
etree
.
parse
(
f
)
...
...
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