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tsoc
openmm
Commits
8f1a60d4
Commit
8f1a60d4
authored
Sep 29, 2015
by
Jason Swails
Browse files
Add units to getters for DrudeForce and add a test case for it.
parent
c1405536
Changes
2
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68 additions
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+68
-0
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+3
-0
wrappers/python/tests/TestAPIUnits.py
wrappers/python/tests/TestAPIUnits.py
+65
-0
No files found.
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
8f1a60d4
...
...
@@ -378,6 +378,9 @@ UNITS = {
(
"CustomTorsionForce"
,
"getPerTorsionParameterName"
)
:
(
None
,
()),
(
"CustomTorsionForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomTorsionForce"
,
"getTorsionParameters"
)
:
(
None
,
()),
(
"DrudeForce"
,
"getParticleParameters"
)
:
(
None
,
(
None
,
None
,
None
,
None
,
None
,
'unit.elementary_charge'
,
'unit.nanometer**3'
,
None
,
None
)),
(
"DrudeForce"
,
"getNumScreenedPairs"
)
:
(
None
,
()),
(
"DrudeForce"
,
"getScreenedPairParameters"
)
:
(
None
,
()),
(
"GBSAOBCForce"
,
"getParticleParameters"
)
:
(
None
,
(
'unit.elementary_charge'
,
'unit.nanometer'
,
None
)),
...
...
wrappers/python/tests/TestAPIUnits.py
View file @
8f1a60d4
...
...
@@ -521,6 +521,71 @@ class TestAPIUnits(unittest.TestCase):
self
.
assertEqual
(
force
.
getParticleParameters
(
1
)[
0
][
0
],
20
)
self
.
assertEqual
(
force
.
getParticleParameters
(
2
)[
0
][
0
],
30
*
4.184
)
def
testDrudeForce
(
self
):
""" Tests the DrudeForce API features """
force
=
DrudeForce
()
self
.
assertFalse
(
force
.
usesPeriodicBoundaryConditions
())
force
.
addParticle
(
0
,
1
,
-
1
,
-
1
,
-
1
,
1
,
1
,
0
,
0
)
force
.
addParticle
(
1
,
2
,
3
,
-
1
,
-
1
,
1
*
elementary_charge
,
1
*
angstrom
**
3
,
0.5
,
0
)
force
.
addParticle
(
2
,
3
,
4
,
5
,
6
,
1
*
elementary_charge
,
10
*
angstrom
**
3
,
0.5
,
0.5
)
force
.
addScreenedPair
(
0
,
1
,
0.5
)
force
.
addScreenedPair
(
1
,
2
,
0.25
)
force
.
addScreenedPair
(
0
,
2
,
0.125
)
self
.
assertEqual
(
force
.
getNumParticles
(),
3
)
self
.
assertEqual
(
force
.
getNumScreenedPairs
(),
3
)
i
,
j
,
k
,
l
,
m
,
q
,
a
,
an12
,
an34
=
force
.
getParticleParameters
(
0
)
self
.
assertEqual
(
i
,
0
)
self
.
assertEqual
(
j
,
1
)
self
.
assertEqual
(
k
,
-
1
)
self
.
assertEqual
(
l
,
-
1
)
self
.
assertEqual
(
m
,
-
1
)
self
.
assertEqual
(
q
,
1
*
elementary_charge
)
self
.
assertEqual
(
a
,
1
*
nanometer
**
3
)
self
.
assertEqual
(
an12
,
0
)
self
.
assertEqual
(
an34
,
0
)
i
,
j
,
k
,
l
,
m
,
q
,
a
,
an12
,
an34
=
force
.
getParticleParameters
(
1
)
self
.
assertEqual
(
i
,
1
)
self
.
assertEqual
(
j
,
2
)
self
.
assertEqual
(
k
,
3
)
self
.
assertEqual
(
l
,
-
1
)
self
.
assertEqual
(
m
,
-
1
)
self
.
assertEqual
(
q
,
1
*
elementary_charge
)
self
.
assertAlmostEqualUnit
(
a
,
1
*
angstrom
**
3
)
self
.
assertEqual
(
an12
,
0.5
)
self
.
assertEqual
(
an34
,
0
)
i
,
j
,
k
,
l
,
m
,
q
,
a
,
an12
,
an34
=
force
.
getParticleParameters
(
2
)
self
.
assertEqual
(
i
,
2
)
self
.
assertEqual
(
j
,
3
)
self
.
assertEqual
(
k
,
4
)
self
.
assertEqual
(
l
,
5
)
self
.
assertEqual
(
m
,
6
)
self
.
assertEqual
(
q
,
1
*
elementary_charge
)
self
.
assertAlmostEqualUnit
(
a
,
10
*
angstrom
**
3
)
self
.
assertEqual
(
an12
,
0.5
)
self
.
assertEqual
(
an34
,
0.5
)
i
,
j
,
thole
=
force
.
getScreenedPairParameters
(
0
)
self
.
assertEqual
(
i
,
0
)
self
.
assertEqual
(
j
,
1
)
self
.
assertEqual
(
thole
,
0.5
)
i
,
j
,
thole
=
force
.
getScreenedPairParameters
(
1
)
self
.
assertEqual
(
i
,
1
)
self
.
assertEqual
(
j
,
2
)
self
.
assertEqual
(
thole
,
0.25
)
i
,
j
,
thole
=
force
.
getScreenedPairParameters
(
2
)
self
.
assertEqual
(
i
,
0
)
self
.
assertEqual
(
j
,
2
)
self
.
assertEqual
(
thole
,
0.125
)
def
testAmoebaBondForce
(
self
):
""" Tests the AmoebaBondForce API features """
force1
=
AmoebaBondForce
()
...
...
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