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tsoc
openmm
Commits
097c5b75
"platforms/cuda/vscode:/vscode.git/clone" did not exist on "e22b195573684e9c825b91f68ace920d4e4d95c4"
Unverified
Commit
097c5b75
authored
Jun 02, 2022
by
Peter Eastman
Committed by
GitHub
Jun 02, 2022
Browse files
Support multiple XML files with AMOEBA GK (#3625)
parent
c47fc7ce
Changes
1
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1 changed file
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26 additions
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14 deletions
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-14
wrappers/python/openmm/app/forcefield.py
wrappers/python/openmm/app/forcefield.py
+26
-14
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wrappers/python/openmm/app/forcefield.py
View file @
097c5b75
...
...
@@ -5518,6 +5518,8 @@ class AmoebaWcaDispersionGenerator(object):
# <WcaDispersion class="1" radius="0.1855" epsilon="0.46024" />
# <WcaDispersion class="2" radius="0.191" epsilon="0.422584" />
existing
=
[
f
for
f
in
forceField
.
_forces
if
isinstance
(
f
,
AmoebaWcaDispersionGenerator
)]
if
len
(
existing
)
==
0
:
generator
=
AmoebaWcaDispersionGenerator
(
element
.
attrib
[
'epso'
],
element
.
attrib
[
'epsh'
],
element
.
attrib
[
'rmino'
],
...
...
@@ -5526,8 +5528,11 @@ class AmoebaWcaDispersionGenerator(object):
element
.
attrib
[
'slevy'
],
element
.
attrib
[
'dispoff'
],
element
.
attrib
[
'shctd'
])
forceField
.
_forces
.
append
(
generator
)
forceField
.
registerGenerator
(
generator
)
generator
.
params
=
ForceField
.
_AtomTypeParameters
(
forceField
,
'AmoebaWcaDispersionForce'
,
'WcaDispersion'
,
(
'radius'
,
'epsilon'
))
else
:
# Multiple <AmoebaWcaDispersionForce> tags were found, probably in different files. Simply add more types to the existing one.
generator
=
existing
[
0
]
generator
.
params
.
parseDefinitions
(
element
)
#=========================================================================================
...
...
@@ -5750,10 +5755,17 @@ class AmoebaGeneralizedKirkwoodGenerator(object):
# <GeneralizedKirkwood type="1" charge="-0.22620" shct="0.79" />
# <GeneralizedKirkwood type="2" charge="-0.15245" shct="0.72" />
generator
=
AmoebaGeneralizedKirkwoodGenerator
(
forceField
,
element
.
attrib
[
'solventDielectric'
],
element
.
attrib
[
'soluteDielectric'
],
existing
=
[
f
for
f
in
forceField
.
_forces
if
isinstance
(
f
,
AmoebaGeneralizedKirkwoodGenerator
)]
if
len
(
existing
)
==
0
:
generator
=
AmoebaGeneralizedKirkwoodGenerator
(
forceField
,
element
.
attrib
[
'solventDielectric'
],
element
.
attrib
[
'soluteDielectric'
],
element
.
attrib
[
'includeCavityTerm'
],
element
.
attrib
[
'probeRadius'
],
element
.
attrib
[
'surfaceAreaFactor'
])
forceField
.
_forces
.
append
(
generator
)
element
.
attrib
[
'probeRadius'
],
element
.
attrib
[
'surfaceAreaFactor'
])
forceField
.
registerGenerator
(
generator
)
else
:
# Multiple <AmoebaGeneralizedKirkwoodFprce> tags were found, probably in different files. Simply add more types to the existing one.
generator
=
existing
[
0
]
#=========================================================================================
...
...
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