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tsoc
openmm
Commits
3ebef4c6
Commit
3ebef4c6
authored
May 24, 2017
by
Jason Swails
Browse files
Tweak test
parent
f3be4bbc
Changes
1
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1 changed file
with
7 additions
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2 deletions
+7
-2
wrappers/python/tests/TestForceField.py
wrappers/python/tests/TestForceField.py
+7
-2
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wrappers/python/tests/TestForceField.py
View file @
3ebef4c6
...
...
@@ -102,6 +102,7 @@ class TestForceField(unittest.TestCase):
rigidWater
=
True
)
system2
=
self
.
forcefield1
.
createSystem
(
topology
,
constraints
=
HAngles
,
rigidWater
=
True
,
flexibleConstraints
=
True
)
system3
=
self
.
forcefield1
.
createSystem
(
topology
,
constraints
=
None
,
rigidWater
=
False
)
validateConstraints
(
self
,
topology
,
system1
,
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
...
...
@@ -117,9 +118,13 @@ class TestForceField(unittest.TestCase):
bf2
=
force
elif
isinstance
(
force
,
HarmonicAngleForce
):
af2
=
force
# Make sure we picked up extra terms with flexibleConstraints
for
force
in
system3
.
getForces
():
if
isinstance
(
force
,
HarmonicAngleForce
):
af3
=
force
# Make sure we picked up extra bond terms with flexibleConstraints
self
.
assertGreater
(
bf2
.
getNumBonds
(),
bf1
.
getNumBonds
())
self
.
assertGreater
(
af2
.
getNumAngles
(),
af2
.
getNumAngles
())
# Make sure flexibleConstraints yields just as many angles as no constraints
self
.
assertEqual
(
af2
.
getNumAngles
(),
af3
.
getNumAngles
())
def
test_ImplicitSolvent
(
self
):
"""Test the four types of implicit solvents using the implicitSolvent
...
...
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