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tsoc
openmm
Commits
174b57e4
Commit
174b57e4
authored
Feb 19, 2019
by
tic20
Browse files
Revert "Ensuring opened files are closed properly when done"
This reverts commit
5ef91d22
.
parent
5ef91d22
Changes
4
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4 changed files
with
36 additions
and
40 deletions
+36
-40
wrappers/python/simtk/openmm/app/gromacsgrofile.py
wrappers/python/simtk/openmm/app/gromacsgrofile.py
+33
-34
wrappers/python/simtk/openmm/app/pdbxfile.py
wrappers/python/simtk/openmm/app/pdbxfile.py
+0
-1
wrappers/python/tests/TestAmberPrmtopFile.py
wrappers/python/tests/TestAmberPrmtopFile.py
+1
-2
wrappers/python/tests/TestPdbFile.py
wrappers/python/tests/TestPdbFile.py
+2
-3
No files found.
wrappers/python/simtk/openmm/app/gromacsgrofile.py
View file @
174b57e4
...
...
@@ -133,8 +133,7 @@ class GromacsGroFile(object):
xyz
=
[]
ln
=
0
frame
=
0
with
open
(
file
)
as
grofile
:
for
line
in
grofile
:
for
line
in
open
(
file
):
if
ln
==
0
:
comms
.
append
(
line
.
strip
())
elif
ln
==
1
:
...
...
wrappers/python/simtk/openmm/app/pdbxfile.py
View file @
174b57e4
...
...
@@ -75,7 +75,6 @@ class PDBxFile(object):
reader
=
PdbxReader
(
inputFile
)
data
=
[]
reader
.
read
(
data
)
inputfile
.
close
()
block
=
data
[
0
]
# Build the topology.
...
...
wrappers/python/tests/TestAmberPrmtopFile.py
View file @
174b57e4
...
...
@@ -293,8 +293,7 @@ class TestAmberPrmtopFile(unittest.TestCase):
context
=
Context
(
system
,
integrator
,
Platform
.
getPlatformByName
(
"Reference"
))
context
.
setPositions
(
pdb
.
positions
)
state1
=
context
.
getState
(
getForces
=
True
)
with
open
(
'systems/alanine-dipeptide-implicit-forces/'
+
file
[
i
]
+
'.xml'
)
as
infile
:
state2
=
XmlSerializer
.
deserialize
(
infile
.
read
())
state2
=
XmlSerializer
.
deserialize
(
open
(
'systems/alanine-dipeptide-implicit-forces/'
+
file
[
i
]
+
'.xml'
).
read
())
for
f1
,
f2
,
in
zip
(
state1
.
getForces
().
value_in_unit
(
kilojoules_per_mole
/
nanometer
),
state2
.
getForces
().
value_in_unit
(
kilojoules_per_mole
/
nanometer
)):
diff
=
norm
(
f1
-
f2
)
self
.
assertTrue
(
diff
<
0.1
or
diff
/
norm
(
f1
)
<
1e-4
)
...
...
wrappers/python/tests/TestPdbFile.py
View file @
174b57e4
...
...
@@ -67,8 +67,7 @@ class TestPdbFile(unittest.TestCase):
def
test_BinaryStream
(
self
):
"""Test reading a stream that was opened in binary mode."""
with
open
(
'systems/triclinic.pdb'
,
'rb'
)
as
infile
:
pdb
=
PDBFile
(
infile
)
pdb
=
PDBFile
(
open
(
'systems/triclinic.pdb'
,
'rb'
))
self
.
assertEqual
(
len
(
pdb
.
positions
),
8
)
def
test_ExtraParticles
(
self
):
...
...
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