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tsoc
openmm
Commits
f3be4bbc
Commit
f3be4bbc
authored
May 24, 2017
by
Jason Swails
Browse files
Fix test
parent
12b839b2
Changes
1
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wrappers/python/tests/TestForceField.py
wrappers/python/tests/TestForceField.py
+4
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wrappers/python/tests/TestForceField.py
View file @
f3be4bbc
...
@@ -103,7 +103,10 @@ class TestForceField(unittest.TestCase):
...
@@ -103,7 +103,10 @@ class TestForceField(unittest.TestCase):
system2
=
self
.
forcefield1
.
createSystem
(
topology
,
constraints
=
HAngles
,
system2
=
self
.
forcefield1
.
createSystem
(
topology
,
constraints
=
HAngles
,
rigidWater
=
True
,
flexibleConstraints
=
True
)
rigidWater
=
True
,
flexibleConstraints
=
True
)
validateConstraints
(
self
,
topology
,
system1
,
HAngles
,
True
)
validateConstraints
(
self
,
topology
,
system1
,
HAngles
,
True
)
validateConstraints
(
self
,
topology
,
system2
,
HAngles
,
True
)
# validateConstraints fails for system2 since by definition atom pairs can be in both bond
# and constraint lists. So just check that the number of constraints is the same for both
# system1 and system2
self
.
assertEqual
(
system1
.
getNumConstraints
(),
system2
.
getNumConstraints
())
for
force
in
system1
.
getForces
():
for
force
in
system1
.
getForces
():
if
isinstance
(
force
,
HarmonicBondForce
):
if
isinstance
(
force
,
HarmonicBondForce
):
bf1
=
force
bf1
=
force
...
...
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