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tsoc
openmm
Commits
6ca68730
Unverified
Commit
6ca68730
authored
Sep 24, 2020
by
peastman
Committed by
GitHub
Sep 24, 2020
Browse files
Fixed warnings about string comparisons (#2859)
parent
96ef252c
Changes
1
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1 changed file
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3 additions
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3 deletions
+3
-3
wrappers/python/simtk/openmm/app/desmonddmsfile.py
wrappers/python/simtk/openmm/app/desmonddmsfile.py
+3
-3
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wrappers/python/simtk/openmm/app/desmonddmsfile.py
View file @
6ca68730
...
@@ -408,7 +408,7 @@ class DesmondDMSFile(object):
...
@@ -408,7 +408,7 @@ class DesmondDMSFile(object):
else
:
else
:
raise
IOError
(
"No HCT parameters found in DMS file"
)
raise
IOError
(
"No HCT parameters found in DMS file"
)
if
implicitSolvent
is
'AGBNP3'
:
if
implicitSolvent
==
'AGBNP3'
:
#load AGBNP3 plugin if available
#load AGBNP3 plugin if available
try
:
try
:
from
AGBNP3plugin
import
AGBNP3Force
from
AGBNP3plugin
import
AGBNP3Force
...
@@ -430,14 +430,14 @@ class DesmondDMSFile(object):
...
@@ -430,14 +430,14 @@ class DesmondDMSFile(object):
else
:
else
:
raise
IOError
(
"No AGBNP parameters found in DMS file"
)
raise
IOError
(
"No AGBNP parameters found in DMS file"
)
if
implicitSolvent
is
'GVolSA'
:
if
implicitSolvent
==
'GVolSA'
:
#implemented as AGBNP version 0
#implemented as AGBNP version 0
implicitSolvent
=
'AGBNP'
implicitSolvent
=
'AGBNP'
AGBNPVersion
=
0
AGBNPVersion
=
0
if
self
.
_verbose
:
if
self
.
_verbose
:
print
(
'Using GVolSA'
)
print
(
'Using GVolSA'
)
if
implicitSolvent
is
'AGBNP'
:
if
implicitSolvent
==
'AGBNP'
:
#load AGBNP plugin if available
#load AGBNP plugin if available
try
:
try
:
from
AGBNPplugin
import
AGBNPForce
from
AGBNPplugin
import
AGBNPForce
...
...
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