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tsoc
openmm
Commits
486b97c7
"csrc/vscode:/vscode.git/clone" did not exist on "458cdcb22a76ae8b58713f1b9f8916ffa4011cfb"
Commit
486b97c7
authored
May 02, 2015
by
Jason Swails
Browse files
Add a test case for handling chamber prmtops.
parent
64b4ccc3
Changes
2
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2 changed files
with
6769 additions
and
1 deletion
+6769
-1
wrappers/python/tests/TestAmberPrmtopFile.py
wrappers/python/tests/TestAmberPrmtopFile.py
+11
-1
wrappers/python/tests/systems/ala3_solv.parm7
wrappers/python/tests/systems/ala3_solv.parm7
+6758
-0
No files found.
wrappers/python/tests/TestAmberPrmtopFile.py
View file @
486b97c7
...
@@ -316,7 +316,17 @@ class TestAmberPrmtopFile(unittest.TestCase):
...
@@ -316,7 +316,17 @@ class TestAmberPrmtopFile(unittest.TestCase):
simulation
.
reporters
.
append
(
DCDReporter
(
fname
,
1
))
# This is an explicit test for the bugs in issue #850
simulation
.
reporters
.
append
(
DCDReporter
(
fname
,
1
))
# This is an explicit test for the bugs in issue #850
simulation
.
step
(
5
)
simulation
.
step
(
5
)
os
.
remove
(
fname
)
os
.
remove
(
fname
)
def
testChamber
(
self
):
""" Tests that Chamber prmtops fail with proper error message """
self
.
assertRaises
(
TypeError
,
lambda
:
AmberPrmtopFile
(
'systems/ala3_solv.parm7'
))
try
:
parm
=
AmberPrmtopFile
(
'systems/ala3_solv.parm7'
)
# Should not make it past here
self
.
assertTrue
(
False
)
except
TypeError
as
e
:
# Make sure it says something about chamber
self
.
assertTrue
(
'chamber'
in
str
(
e
).
lower
())
if
__name__
==
'__main__'
:
if
__name__
==
'__main__'
:
unittest
.
main
()
unittest
.
main
()
wrappers/python/tests/systems/ala3_solv.parm7
0 → 100644
View file @
486b97c7
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