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tsoc
openmm
Commits
ed3e8a11
Commit
ed3e8a11
authored
Sep 18, 2015
by
Jason Swails
Browse files
Correct the returned units for StretchBendForce and add unit tests for it.
parent
df20dcac
Changes
2
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2 changed files
with
71 additions
and
1 deletion
+71
-1
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+1
-1
wrappers/python/tests/TestAPIUnits.py
wrappers/python/tests/TestAPIUnits.py
+70
-0
No files found.
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
ed3e8a11
...
@@ -278,7 +278,7 @@ UNITS = {
...
@@ -278,7 +278,7 @@ UNITS = {
(
"AmoebaPiTorsionForce"
,
"getPiTorsionParameters"
)
:
(
None
,
(
None
,
None
,
None
,
None
,
None
,
None
,
'unit.kilojoule_per_mole'
)),
(
"AmoebaPiTorsionForce"
,
"getPiTorsionParameters"
)
:
(
None
,
(
None
,
None
,
None
,
None
,
None
,
None
,
'unit.kilojoule_per_mole'
)),
(
"AmoebaStretchBendForce"
,
"getNumStretchBends"
)
:
(
None
,
()),
(
"AmoebaStretchBendForce"
,
"getNumStretchBends"
)
:
(
None
,
()),
(
"AmoebaStretchBendForce"
,
"getStretchBendParameters"
)
:
(
None
,
(
None
,
None
,
None
,
'unit.nanometer'
,
'unit.nanometer'
,
'unit.radian'
,
'unit.kilojoule_per_mole/unit.nanometer/unit.
degree
'
,
'unit.kilojoule_per_mole/unit.nanometer/unit.
degree
'
)),
(
"AmoebaStretchBendForce"
,
"getStretchBendParameters"
)
:
(
None
,
(
None
,
None
,
None
,
'unit.nanometer'
,
'unit.nanometer'
,
'unit.radian'
,
'unit.kilojoule_per_mole/unit.nanometer/unit.
radian
'
,
'unit.kilojoule_per_mole/unit.nanometer/unit.
radian
'
)),
(
"AmoebaTorsionTorsionForce"
,
"getNumTorsionTorsions"
)
:
(
None
,
()),
(
"AmoebaTorsionTorsionForce"
,
"getNumTorsionTorsions"
)
:
(
None
,
()),
(
"AmoebaTorsionTorsionForce"
,
"getNumTorsionTorsionGrids"
)
:
(
None
,
()),
(
"AmoebaTorsionTorsionForce"
,
"getNumTorsionTorsionGrids"
)
:
(
None
,
()),
...
...
wrappers/python/tests/TestAPIUnits.py
View file @
ed3e8a11
...
@@ -722,5 +722,75 @@ class TestAPIUnits(unittest.TestCase):
...
@@ -722,5 +722,75 @@ class TestAPIUnits(unittest.TestCase):
self
.
assertEqual
(
tk
,
1.0
*
kilocalorie_per_mole
/
radians
**
2
)
self
.
assertEqual
(
tk
,
1.0
*
kilocalorie_per_mole
/
radians
**
2
)
self
.
assertIs
(
tk
.
unit
,
kilojoules_per_mole
/
radians
**
2
)
self
.
assertIs
(
tk
.
unit
,
kilojoules_per_mole
/
radians
**
2
)
def
testAmoebaPiTorsionForce
(
self
):
""" Tests the AmoebaPiTorsionForce API features """
force
=
AmoebaPiTorsionForce
()
force
.
addPiTorsion
(
0
,
1
,
2
,
3
,
4
,
5
,
1.0
)
force
.
addPiTorsion
(
1
,
2
,
3
,
4
,
5
,
6
,
1.0
*
kilocalories_per_mole
)
self
.
assertEqual
(
force
.
getNumPiTorsions
(),
2
)
i
,
j
,
k
,
l
,
m
,
n
,
tk
=
force
.
getPiTorsionParameters
(
0
)
self
.
assertEqual
(
i
,
0
)
self
.
assertEqual
(
j
,
1
)
self
.
assertEqual
(
k
,
2
)
self
.
assertEqual
(
l
,
3
)
self
.
assertEqual
(
m
,
4
)
self
.
assertEqual
(
n
,
5
)
self
.
assertEqual
(
tk
,
1.0
*
kilojoules_per_mole
)
self
.
assertIs
(
tk
.
unit
,
kilojoule_per_mole
)
i
,
j
,
k
,
l
,
m
,
n
,
tk
=
force
.
getPiTorsionParameters
(
1
)
self
.
assertEqual
(
i
,
1
)
self
.
assertEqual
(
j
,
2
)
self
.
assertEqual
(
k
,
3
)
self
.
assertEqual
(
l
,
4
)
self
.
assertEqual
(
m
,
5
)
self
.
assertEqual
(
n
,
6
)
self
.
assertEqual
(
tk
,
1.0
*
kilocalories_per_mole
)
self
.
assertIs
(
tk
.
unit
,
kilojoule_per_mole
)
def
testAmoebaStretchBendForce
(
self
):
""" Tests the AmoebaStretchBendForce API features """
force
=
AmoebaStretchBendForce
()
force
.
addStretchBend
(
0
,
1
,
2
,
0.10
,
0.12
,
math
.
pi
/
2
,
10.0
,
12.0
)
force
.
addStretchBend
(
1
,
2
,
3
,
1.0
*
angstroms
,
1.2
*
angstroms
,
60
*
degrees
,
10.0
*
kilocalories_per_mole
/
angstroms
/
radians
,
12.0
*
kilocalories_per_mole
/
angstroms
/
radians
)
self
.
assertEqual
(
force
.
getNumStretchBends
(),
2
)
i
,
j
,
k
,
r1
,
r2
,
t
,
k1
,
k2
=
force
.
getStretchBendParameters
(
0
)
self
.
assertEqual
(
i
,
0
)
self
.
assertEqual
(
j
,
1
)
self
.
assertEqual
(
k
,
2
)
self
.
assertEqual
(
r1
,
0.1
*
nanometers
)
self
.
assertIs
(
r1
.
unit
,
nanometers
)
self
.
assertEqual
(
r2
,
0.12
*
nanometers
)
self
.
assertIs
(
r2
.
unit
,
nanometers
)
self
.
assertEqual
(
t
,
math
.
pi
/
2
*
radians
)
self
.
assertIs
(
t
.
unit
,
radians
)
self
.
assertEqual
(
k1
,
10
*
kilojoules_per_mole
/
nanometers
/
radians
)
self
.
assertIs
(
k1
.
unit
,
kilojoules_per_mole
/
nanometers
/
radians
)
self
.
assertEqual
(
k2
,
12
*
kilojoules_per_mole
/
nanometers
/
radians
)
self
.
assertIs
(
k2
.
unit
,
kilojoules_per_mole
/
nanometers
/
radians
)
i
,
j
,
k
,
r1
,
r2
,
t
,
k1
,
k2
=
force
.
getStretchBendParameters
(
1
)
self
.
assertEqual
(
i
,
1
)
self
.
assertEqual
(
j
,
2
)
self
.
assertEqual
(
k
,
3
)
self
.
assertEqual
(
r1
,
1.0
*
angstroms
)
self
.
assertIs
(
r1
.
unit
,
nanometers
)
self
.
assertEqual
(
r2
,
1.2
*
angstroms
)
self
.
assertIs
(
r2
.
unit
,
nanometers
)
self
.
assertAlmostEqualUnit
(
t
,
60
*
degrees
)
self
.
assertIs
(
t
.
unit
,
radians
)
self
.
assertEqual
(
k1
,
10
*
kilocalories_per_mole
/
angstroms
/
radians
)
self
.
assertIs
(
k1
.
unit
,
kilojoules_per_mole
/
nanometers
/
radians
)
self
.
assertEqual
(
k2
,
12
*
kilocalories_per_mole
/
angstroms
/
radians
)
self
.
assertIs
(
k2
.
unit
,
kilojoules_per_mole
/
nanometers
/
radians
)
if
__name__
==
'__main__'
:
if
__name__
==
'__main__'
:
unittest
.
main
()
unittest
.
main
()
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