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ATB-Dependencies
ParmEd
Commits
da34062f
Commit
da34062f
authored
Feb 18, 2016
by
Jason Swails
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Merge pull request #612 from rafwiewiora/impropers_writing
skip dihedral writing only if no propers AND periodic impropers
parents
b262495d
a0b4ca05
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parameters.py
parmed/openmm/parameters.py
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parmed/openmm/parameters.py
View file @
da34062f
...
@@ -298,7 +298,7 @@ class OpenMMParameterSet(ParameterSet):
...
@@ -298,7 +298,7 @@ class OpenMMParameterSet(ParameterSet):
dest
.
write
(
' </HarmonicAngleForce>
\n
'
)
dest
.
write
(
' </HarmonicAngleForce>
\n
'
)
def
_write_omm_dihedrals
(
self
,
dest
,
skip_types
):
def
_write_omm_dihedrals
(
self
,
dest
,
skip_types
):
if
not
self
.
dihedral_types
:
return
if
not
self
.
dihedral_types
and
not
self
.
improper_periodic_types
:
return
# In ParameterSet, dihedral_types is *always* of type DihedralTypeList.
# In ParameterSet, dihedral_types is *always* of type DihedralTypeList.
# The from_structure method ensures that, even if the containing
# The from_structure method ensures that, even if the containing
# Structure has separate dihedral entries for each torsion
# Structure has separate dihedral entries for each torsion
...
...
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