Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
ce70fa17
Commit
ce70fa17
authored
Jan 19, 2016
by
John Chodera (MSKCC)
Browse files
Fix omitted template accumulation.
parent
86d8dbf9
Changes
2
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
5 additions
and
3 deletions
+5
-3
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+1
-0
wrappers/python/tests/TestForceField.py
wrappers/python/tests/TestForceField.py
+4
-3
No files found.
wrappers/python/simtk/openmm/app/forcefield.py
View file @
ce70fa17
...
...
@@ -657,6 +657,7 @@ class ForceField(object):
# Residue is unique.
unique_unmatched_residues
.
append
(
residue
)
signatures
.
add
(
signature
)
templates
.
append
(
template
)
return
[
unique_unmatched_residues
,
templates
]
...
...
wrappers/python/tests/TestForceField.py
View file @
ce70fa17
...
...
@@ -261,10 +261,10 @@ class TestForceField(unittest.TestCase):
from
uuid
import
uuid4
template_name
=
uuid4
()
# Create residue template.
template
=
ForceField
.
_createResidueTemplate
(
residue
)
template
.
name
=
template_name
template
=
ForceField
.
_createResidueTemplate
(
residue
)
# use helper function
template
.
name
=
template_name
# replace template name
for
(
template_atom
,
residue_atom
)
in
zip
(
template
.
atoms
,
residue
.
atoms
()):
template_atom
.
type
=
'XXX'
template_atom
.
type
=
'XXX'
# replace atom type
# Register the template.
forcefield
.
registerResidueTemplate
(
template
)
...
...
@@ -380,6 +380,7 @@ class TestForceField(unittest.TestCase):
# Check results.
self
.
assertEqual
(
len
(
unmatched_residues
),
24
)
self
.
assertEqual
(
len
(
unique_unmatched_residues
),
2
)
self
.
assertEqual
(
len
(
templates
),
2
)
unique_names
=
set
([
residue
.
name
for
residue
in
unique_unmatched_residues
])
self
.
assertTrue
(
'HOH'
not
in
unique_names
)
self
.
assertTrue
(
'NA'
in
unique_names
)
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment