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tsoc
openmm
Commits
a999f33b
Commit
a999f33b
authored
May 04, 2017
by
Rafal P. Wiewiora
Browse files
update ordering parameter handling
parent
0b5562ac
Changes
1
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1 changed file
with
4 additions
and
6 deletions
+4
-6
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+4
-6
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wrappers/python/simtk/openmm/app/forcefield.py
View file @
a999f33b
...
...
@@ -2015,12 +2015,10 @@ class PeriodicTorsionGenerator(object):
def
registerImproperTorsion
(
self
,
parameters
,
ordering
=
'default'
):
torsion
=
self
.
ff
.
_parseTorsion
(
parameters
)
if
torsion
is
not
None
:
if
ordering
==
'default'
:
pass
elif
ordering
==
'amber'
:
if
ordering
in
[
'default'
,
'charmm'
,
'amber'
]:
torsion
.
ordering
=
ordering
else
:
raise
ValueError
(
'Illegal ordering type for improper torsion %s'
%
torsion
)
raise
ValueError
(
'Illegal ordering type
%s
for improper torsion %s'
%
(
ordering
,
torsion
)
)
self
.
improper
.
append
(
torsion
)
@
staticmethod
...
...
@@ -2093,7 +2091,7 @@ class RBTorsion(object):
if
ordering
in
[
'default'
,
'charmm'
,
'amber'
]:
self
.
ordering
=
ordering
else
:
raise
ValueError
(
'Illegal ordering type for RBTorsion (%s,%s,%s,%s)'
%
(
types
[
0
],
types
[
1
],
types
[
2
],
types
[
3
]))
raise
ValueError
(
'Illegal ordering type
%s
for RBTorsion (%s,%s,%s,%s)'
%
(
ordering
,
types
[
0
],
types
[
1
],
types
[
2
],
types
[
3
]))
## @private
class
RBTorsionGenerator
(
object
):
...
...
@@ -2623,7 +2621,7 @@ class CustomTorsion(object):
if
ordering
in
[
'default'
,
'charmm'
,
'amber'
]:
self
.
ordering
=
ordering
else
:
raise
ValueError
(
'Illegal ordering type for CustomTorsion (%s,%s,%s,%s)'
%
(
types
[
0
],
types
[
1
],
types
[
2
],
types
[
3
]))
raise
ValueError
(
'Illegal ordering type
%s
for CustomTorsion (%s,%s,%s,%s)'
%
(
ordering
,
types
[
0
],
types
[
1
],
types
[
2
],
types
[
3
]))
## @private
class
CustomTorsionGenerator
(
object
):
...
...
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