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tsoc
openmm
Commits
4f352019
Commit
4f352019
authored
Jan 19, 2016
by
John Chodera (MSKCC)
Browse files
Suppress PDB warnings about duplicate atom names.
parent
dd432501
Changes
2
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2 changed files
with
1504 additions
and
1505 deletions
+1504
-1505
wrappers/python/tests/TestForceField.py
wrappers/python/tests/TestForceField.py
+1
-1
wrappers/python/tests/systems/nacl-water.pdb
wrappers/python/tests/systems/nacl-water.pdb
+1503
-1504
No files found.
wrappers/python/tests/TestForceField.py
View file @
4f352019
...
...
@@ -390,7 +390,7 @@ class TestForceField(unittest.TestCase):
unmatched_residues
=
forcefield
.
getUnmatchedResidues
(
pdb
.
topology
)
unique_unmatched_residues
=
forcefield
.
getUniqueUnmatchedResidues
(
pdb
.
topology
)
# Check results.
self
.
assertEqual
(
len
(
unmatched_residues
),
1
4
)
self
.
assertEqual
(
len
(
unmatched_residues
),
2
4
)
self
.
assertEqual
(
len
(
unique_unmatched_residues
),
2
)
unique_names
=
set
([
residue
.
name
for
residue
in
unique_unmatched_residues
])
self
.
assertTrue
(
'NA'
in
unique_names
)
...
...
wrappers/python/tests/systems/nacl-water.pdb
View file @
4f352019
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