Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
c2a049b0
Commit
c2a049b0
authored
Jul 16, 2020
by
Peter Eastman
Browse files
Fixed errors
parent
fddfeecb
Changes
2
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
7 additions
and
3 deletions
+7
-3
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
+1
-0
wrappers/python/tests/TestAPIUnits.py
wrappers/python/tests/TestAPIUnits.py
+6
-3
No files found.
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
View file @
c2a049b0
...
...
@@ -2437,6 +2437,7 @@ void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const Amoeba
// Create the interaction kernel.
map
<
string
,
string
>
replacements
;
replacements
[
"VDW_ALCHEMICAL_METHOD"
]
=
cu
.
intToString
(
force
.
getAlchemicalMethod
());
replacements
[
"VDW_SOFTCORE_POWER"
]
=
cu
.
intToString
(
force
.
getSoftcorePower
());
replacements
[
"VDW_SOFTCORE_ALPHA"
]
=
cu
.
doubleToString
(
force
.
getSoftcoreAlpha
());
...
...
wrappers/python/tests/TestAPIUnits.py
View file @
c2a049b0
...
...
@@ -969,29 +969,32 @@ class TestAPIUnits(unittest.TestCase):
self
.
assertEqual
(
force
.
getNumParticles
(),
3
)
p
,
sig
,
eps
,
scale
,
alchemical
=
force
.
getParticleParameters
(
0
)
p
,
sig
,
eps
,
scale
,
alchemical
,
type
=
force
.
getParticleParameters
(
0
)
self
.
assertEqual
(
p
,
0
)
self
.
assertEqual
(
sig
,
0.1
*
nanometers
)
self
.
assertIs
(
sig
.
unit
,
nanometers
)
self
.
assertEqual
(
eps
,
1.0
*
kilojoules_per_mole
)
self
.
assertIs
(
eps
.
unit
,
kilojoules_per_mole
)
self
.
assertEqual
(
scale
,
1.0
)
self
.
assertEqual
(
type
,
-
1
)
p
,
sig
,
eps
,
scale
,
alchemical
=
force
.
getParticleParameters
(
1
)
p
,
sig
,
eps
,
scale
,
alchemical
,
type
=
force
.
getParticleParameters
(
1
)
self
.
assertEqual
(
p
,
1
)
self
.
assertEqual
(
sig
,
1.0
*
angstroms
)
self
.
assertIs
(
sig
.
unit
,
nanometers
)
self
.
assertEqual
(
eps
,
1.0
*
kilocalories_per_mole
)
self
.
assertIs
(
eps
.
unit
,
kilojoules_per_mole
)
self
.
assertEqual
(
scale
,
0.5
)
self
.
assertEqual
(
type
,
-
1
)
p
,
sig
,
eps
,
scale
,
alchemical
=
force
.
getParticleParameters
(
2
)
p
,
sig
,
eps
,
scale
,
alchemical
,
type
=
force
.
getParticleParameters
(
2
)
self
.
assertEqual
(
p
,
1
)
self
.
assertAlmostEqualUnit
(
sig
,
0.8
*
angstroms
)
self
.
assertIs
(
sig
.
unit
,
nanometers
)
self
.
assertEqual
(
eps
,
2.0
*
kilocalories_per_mole
)
self
.
assertIs
(
eps
.
unit
,
kilojoules_per_mole
)
self
.
assertEqual
(
scale
,
0.25
)
self
.
assertEqual
(
type
,
-
1
)
def
testAmoebaWcaDispersionForce
(
self
):
""" Tests the AmoebaWcaDispersionForce API features """
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment