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tsoc
openmm
Commits
aafb9267
Commit
aafb9267
authored
Apr 07, 2017
by
Stephen Constable
Browse files
Strip syntax change
This should fix CI build errors in parent repository.
parent
d4b1ced1
Changes
1
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1 changed file
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4 additions
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5 deletions
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-5
wrappers/python/simtk/openmm/app/gromacsgrofile.py
wrappers/python/simtk/openmm/app/gromacsgrofile.py
+4
-5
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wrappers/python/simtk/openmm/app/gromacsgrofile.py
View file @
aafb9267
...
@@ -34,7 +34,6 @@ __version__ = "1.0"
...
@@ -34,7 +34,6 @@ __version__ = "1.0"
import
os
import
os
import
sys
import
sys
from
string
import
strip
from
simtk.openmm
import
Vec3
from
simtk.openmm
import
Vec3
from
simtk.openmm.app.internal.unitcell
import
reducePeriodicBoxVectors
from
simtk.openmm.app.internal.unitcell
import
reducePeriodicBoxVectors
from
re
import
sub
,
match
from
re
import
sub
,
match
...
@@ -72,10 +71,10 @@ def _is_gro_coord(line):
...
@@ -72,10 +71,10 @@ def _is_gro_coord(line):
"""
"""
# data lines are fixed field
# data lines are fixed field
fields
=
[]
fields
=
[]
fields
.
append
(
strip
(
line
[
16
:
20
]))
# atom number
fields
.
append
(
line
[
16
:
20
]
.
strip
(
))
# atom number
fields
.
append
(
strip
(
line
[
21
:
28
]))
# x coord
fields
.
append
(
line
[
21
:
28
]
.
strip
(
))
# x coord
fields
.
append
(
strip
(
line
[
29
:
36
]))
# y coord
fields
.
append
(
line
[
29
:
36
]
.
strip
(
))
# y coord
fields
.
append
(
strip
(
line
[
37
:
44
]))
# z coord
fields
.
append
(
line
[
37
:
44
]
.
strip
(
))
# z coord
if
(
all
([
f
!=
''
for
f
in
fields
])):
# check for empty fields
if
(
all
([
f
!=
''
for
f
in
fields
])):
# check for empty fields
return
all
([
_isint
(
fields
[
0
]),
_isfloat
(
fields
[
1
]),
_isfloat
(
fields
[
2
]),
_isfloat
(
fields
[
3
])])
return
all
([
_isint
(
fields
[
0
]),
_isfloat
(
fields
[
1
]),
_isfloat
(
fields
[
2
]),
_isfloat
(
fields
[
3
])])
else
:
else
:
...
...
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