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tsoc
openmm
Commits
75151890
Commit
75151890
authored
Sep 17, 2015
by
Jason Swails
Browse files
Add tests for AmoebaInPlaneAngleForce and add return units to the Taylor
expansion coefficients.
parent
792b89ee
Changes
2
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2 changed files
with
49 additions
and
4 deletions
+49
-4
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+4
-4
wrappers/python/tests/TestAPIUnits.py
wrappers/python/tests/TestAPIUnits.py
+45
-0
No files found.
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
75151890
...
@@ -228,10 +228,10 @@ UNITS = {
...
@@ -228,10 +228,10 @@ UNITS = {
(
"AmoebaBondForce"
,
"getAmoebaGlobalBondQuartic"
)
:
(
'1/unit.nanometer**2'
,()),
(
"AmoebaBondForce"
,
"getAmoebaGlobalBondQuartic"
)
:
(
'1/unit.nanometer**2'
,()),
(
"AmoebaBondForce"
,
"getBondParameters"
)
:
(
None
,
(
None
,
None
,
'unit.nanometer'
,
'unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)'
)),
(
"AmoebaBondForce"
,
"getBondParameters"
)
:
(
None
,
(
None
,
None
,
'unit.nanometer'
,
'unit.kilojoule_per_mole/(unit.nanometer*unit.nanometer)'
)),
(
"AmoebaInPlaneAngleForce"
,
"getAmoebaGlobalInPlaneAngleCubic"
)
:
(
None
,()),
(
"AmoebaInPlaneAngleForce"
,
"getAmoebaGlobalInPlaneAngleCubic"
)
:
(
'1/unit.radian'
,()),
(
"AmoebaInPlaneAngleForce"
,
"getAmoebaGlobalInPlaneAngleQuartic"
)
:
(
None
,()),
(
"AmoebaInPlaneAngleForce"
,
"getAmoebaGlobalInPlaneAngleQuartic"
)
:
(
'1/unit.radian**2'
,()),
(
"AmoebaInPlaneAngleForce"
,
"getAmoebaGlobalInPlaneAnglePentic"
)
:
(
None
,()),
(
"AmoebaInPlaneAngleForce"
,
"getAmoebaGlobalInPlaneAnglePentic"
)
:
(
'1/unit.radian**3'
,()),
(
"AmoebaInPlaneAngleForce"
,
"getAmoebaGlobalInPlaneAngleSextic"
)
:
(
None
,()),
(
"AmoebaInPlaneAngleForce"
,
"getAmoebaGlobalInPlaneAngleSextic"
)
:
(
'1/unit.radian**4'
,()),
(
"AmoebaInPlaneAngleForce"
,
"getAngleParameters"
)
:
(
None
,
(
None
,
None
,
None
,
None
,
'unit.radian'
,
'unit.kilojoule_per_mole/(unit.radian*unit.radian)'
)),
(
"AmoebaInPlaneAngleForce"
,
"getAngleParameters"
)
:
(
None
,
(
None
,
None
,
None
,
None
,
'unit.radian'
,
'unit.kilojoule_per_mole/(unit.radian*unit.radian)'
)),
(
"AmoebaMultipoleForce"
,
"getNumMultipoles"
)
:
(
None
,()),
(
"AmoebaMultipoleForce"
,
"getNumMultipoles"
)
:
(
None
,()),
...
...
wrappers/python/tests/TestAPIUnits.py
View file @
75151890
...
@@ -636,5 +636,50 @@ class TestAPIUnits(unittest.TestCase):
...
@@ -636,5 +636,50 @@ class TestAPIUnits(unittest.TestCase):
self
.
assertIs
(
r
.
unit
,
nanometer
)
self
.
assertIs
(
r
.
unit
,
nanometer
)
self
.
assertEqual
(
s
,
0.4
)
self
.
assertEqual
(
s
,
0.4
)
def
testAmoebaInPlaneAngleForce
(
self
):
""" Tests the AmoebaInPlaneAngleForce API features """
force
=
AmoebaInPlaneAngleForce
()
force
.
setAmoebaGlobalInPlaneAngleCubic
(
1.0
)
self
.
assertEqual
(
force
.
getAmoebaGlobalInPlaneAngleCubic
(),
1
/
radian
)
self
.
assertEqual
(
str
(
force
.
getAmoebaGlobalInPlaneAngleCubic
().
unit
),
'/radian'
)
force
.
setAmoebaGlobalInPlaneAngleQuartic
(
1.0
/
degrees
**
2
)
self
.
assertAlmostEqualUnit
(
force
.
getAmoebaGlobalInPlaneAngleQuartic
(),
1
/
degrees
**
2
)
self
.
assertEqual
(
str
(
force
.
getAmoebaGlobalInPlaneAngleQuartic
().
unit
),
'/(radian**2)'
)
force
.
setAmoebaGlobalInPlaneAnglePentic
(
1.0
/
radians
**
3
)
self
.
assertEqual
(
force
.
getAmoebaGlobalInPlaneAnglePentic
(),
1
/
radian
**
3
)
self
.
assertEqual
(
str
(
force
.
getAmoebaGlobalInPlaneAnglePentic
().
unit
),
'/(radian**3)'
)
force
.
setAmoebaGlobalInPlaneAngleSextic
(
1.0
/
radians
**
4
)
self
.
assertEqual
(
force
.
getAmoebaGlobalInPlaneAngleSextic
(),
1
/
radian
**
4
)
self
.
assertEqual
(
str
(
force
.
getAmoebaGlobalInPlaneAngleSextic
().
unit
),
'/(radian**4)'
)
force
.
addAngle
(
0
,
1
,
2
,
3
,
math
.
pi
,
1.0
)
force
.
addAngle
(
1
,
2
,
3
,
4
,
180
*
degrees
,
1.0
*
kilocalories_per_mole
/
radians
**
2
)
self
.
assertEqual
(
force
.
getNumAngles
(),
2
)
i
,
j
,
k
,
l
,
t
,
tk
=
force
.
getAngleParameters
(
0
)
self
.
assertEqual
(
i
,
0
)
self
.
assertEqual
(
j
,
1
)
self
.
assertEqual
(
k
,
2
)
self
.
assertEqual
(
l
,
3
)
self
.
assertEqual
(
t
,
math
.
pi
*
radians
)
self
.
assertIs
(
t
.
unit
,
radians
)
self
.
assertEqual
(
tk
,
1.0
*
kilojoules_per_mole
/
radians
**
2
)
self
.
assertIs
(
tk
.
unit
,
kilojoules_per_mole
/
radians
**
2
)
i
,
j
,
k
,
l
,
t
,
tk
=
force
.
getAngleParameters
(
1
)
self
.
assertEqual
(
i
,
1
)
self
.
assertEqual
(
j
,
2
)
self
.
assertEqual
(
k
,
3
)
self
.
assertEqual
(
l
,
4
)
self
.
assertEqual
(
t
,
180
*
degrees
)
self
.
assertIs
(
t
.
unit
,
radians
)
self
.
assertEqual
(
tk
,
1.0
*
kilocalorie_per_mole
/
radians
**
2
)
self
.
assertIs
(
tk
.
unit
,
kilojoules_per_mole
/
radians
**
2
)
if
__name__
==
'__main__'
:
if
__name__
==
'__main__'
:
unittest
.
main
()
unittest
.
main
()
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