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
4b0ac471
Commit
4b0ac471
authored
Aug 21, 2019
by
peastman
Browse files
Force generators that don't use PME still accept it as a nonbonded method
parent
3e532275
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
22 additions
and
7 deletions
+22
-7
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+22
-7
No files found.
wrappers/python/simtk/openmm/app/forcefield.py
View file @
4b0ac471
...
...
@@ -2562,9 +2562,12 @@ class GBSAOBCGenerator(object):
generator
.
params
.
parseDefinitions
(
element
)
def
createForce
(
self
,
sys
,
data
,
nonbondedMethod
,
nonbondedCutoff
,
args
):
methodMap
=
{
NoCutoff
:
mm
.
NonbondedForce
.
NoCutoff
,
CutoffNonPeriodic
:
mm
.
NonbondedForce
.
CutoffNonPeriodic
,
CutoffPeriodic
:
mm
.
NonbondedForce
.
CutoffPeriodic
}
methodMap
=
{
NoCutoff
:
mm
.
GBSAOBCForce
.
NoCutoff
,
CutoffNonPeriodic
:
mm
.
GBSAOBCForce
.
CutoffNonPeriodic
,
CutoffPeriodic
:
mm
.
GBSAOBCForce
.
CutoffPeriodic
,
Ewald
:
mm
.
GBSAOBCForce
.
CutoffPeriodic
,
PME
:
mm
.
GBSAOBCForce
.
CutoffPeriodic
,
LJPME
:
mm
.
GBSAOBCForce
.
CutoffPeriodic
}
if
nonbondedMethod
not
in
methodMap
:
raise
ValueError
(
'Illegal nonbonded method for GBSAOBCForce'
)
force
=
mm
.
GBSAOBCForce
()
...
...
@@ -2799,7 +2802,10 @@ class CustomNonbondedGenerator(object):
def
createForce
(
self
,
sys
,
data
,
nonbondedMethod
,
nonbondedCutoff
,
args
):
methodMap
=
{
NoCutoff
:
mm
.
CustomNonbondedForce
.
NoCutoff
,
CutoffNonPeriodic
:
mm
.
CustomNonbondedForce
.
CutoffNonPeriodic
,
CutoffPeriodic
:
mm
.
CustomNonbondedForce
.
CutoffPeriodic
}
CutoffPeriodic
:
mm
.
CustomNonbondedForce
.
CutoffPeriodic
,
Ewald
:
mm
.
CustomNonbondedForce
.
CutoffPeriodic
,
PME
:
mm
.
CustomNonbondedForce
.
CutoffPeriodic
,
LJPME
:
mm
.
CustomNonbondedForce
.
CutoffPeriodic
}
if
nonbondedMethod
not
in
methodMap
:
raise
ValueError
(
'Illegal nonbonded method for CustomNonbondedForce'
)
force
=
mm
.
CustomNonbondedForce
(
self
.
energy
)
...
...
@@ -2859,7 +2865,10 @@ class CustomGBGenerator(object):
def
createForce
(
self
,
sys
,
data
,
nonbondedMethod
,
nonbondedCutoff
,
args
):
methodMap
=
{
NoCutoff
:
mm
.
CustomGBForce
.
NoCutoff
,
CutoffNonPeriodic
:
mm
.
CustomGBForce
.
CutoffNonPeriodic
,
CutoffPeriodic
:
mm
.
CustomGBForce
.
CutoffPeriodic
}
CutoffPeriodic
:
mm
.
CustomGBForce
.
CutoffPeriodic
,
Ewald
:
mm
.
CustomGBForce
.
CutoffPeriodic
,
PME
:
mm
.
CustomGBForce
.
CutoffPeriodic
,
LJPME
:
mm
.
CustomGBForce
.
CutoffPeriodic
}
if
nonbondedMethod
not
in
methodMap
:
raise
ValueError
(
'Illegal nonbonded method for CustomGBForce'
)
force
=
mm
.
CustomGBForce
()
...
...
@@ -2942,7 +2951,10 @@ class CustomHbondGenerator(object):
def
createForce
(
self
,
sys
,
data
,
nonbondedMethod
,
nonbondedCutoff
,
args
):
methodMap
=
{
NoCutoff
:
mm
.
CustomHbondForce
.
NoCutoff
,
CutoffNonPeriodic
:
mm
.
CustomHbondForce
.
CutoffNonPeriodic
,
CutoffPeriodic
:
mm
.
CustomHbondForce
.
CutoffPeriodic
}
CutoffPeriodic
:
mm
.
CustomHbondForce
.
CutoffPeriodic
,
Ewald
:
mm
.
CustomHbondForce
.
CutoffPeriodic
,
PME
:
mm
.
CustomHbondForce
.
CutoffPeriodic
,
LJPME
:
mm
.
CustomHbondForce
.
CutoffPeriodic
}
if
nonbondedMethod
not
in
methodMap
:
raise
ValueError
(
'Illegal nonbonded method for CustomNonbondedForce'
)
force
=
mm
.
CustomHbondForce
(
self
.
energy
)
...
...
@@ -3080,7 +3092,10 @@ class CustomManyParticleGenerator(object):
def
createForce
(
self
,
sys
,
data
,
nonbondedMethod
,
nonbondedCutoff
,
args
):
methodMap
=
{
NoCutoff
:
mm
.
CustomManyParticleForce
.
NoCutoff
,
CutoffNonPeriodic
:
mm
.
CustomManyParticleForce
.
CutoffNonPeriodic
,
CutoffPeriodic
:
mm
.
CustomManyParticleForce
.
CutoffPeriodic
}
CutoffPeriodic
:
mm
.
CustomManyParticleForce
.
CutoffPeriodic
,
Ewald
:
mm
.
CustomManyParticleForce
.
CutoffPeriodic
,
PME
:
mm
.
CustomManyParticleForce
.
CutoffPeriodic
,
LJPME
:
mm
.
CustomManyParticleForce
.
CutoffPeriodic
}
if
nonbondedMethod
not
in
methodMap
:
raise
ValueError
(
'Illegal nonbonded method for CustomManyParticleForce'
)
force
=
mm
.
CustomManyParticleForce
(
self
.
particlesPerSet
,
self
.
energy
)
...
...
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