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tsoc
openmm
Commits
15811b7c
Commit
15811b7c
authored
Sep 12, 2009
by
Peter Eastman
Browse files
Periodic box size is specified by System rather than NonbondedForce
parent
77f2d93b
Changes
22
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2 changed files
with
3 additions
and
3 deletions
+3
-3
platforms/reference/tests/TestReferenceGBVIForce.cpp
platforms/reference/tests/TestReferenceGBVIForce.cpp
+1
-1
platforms/reference/tests/TestReferenceNonbondedForce.cpp
platforms/reference/tests/TestReferenceNonbondedForce.cpp
+2
-2
No files found.
platforms/reference/tests/TestReferenceGBVIForce.cpp
View file @
15811b7c
...
...
@@ -101,7 +101,7 @@ void testCutoffAndPeriodic() {
const double cutoffDistance = 3.0;
const double boxSize = 10.0;
nonbonded->setCutoffDistance(cutoffDistance);
nonbonded->
setPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
system.
setPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
system.addForce(gbsa);
system.addForce(nonbonded);
vector<Vec3> positions(2);
...
...
platforms/reference/tests/TestReferenceNonbondedForce.cpp
View file @
15811b7c
...
...
@@ -335,7 +335,7 @@ void testPeriodic() {
nonbonded
->
setNonbondedMethod
(
NonbondedForce
::
CutoffPeriodic
);
const
double
cutoff
=
2.0
;
nonbonded
->
setCutoffDistance
(
cutoff
);
nonbonded
->
setPeriodicBoxVectors
(
Vec3
(
4
,
0
,
0
),
Vec3
(
0
,
4
,
0
),
Vec3
(
0
,
0
,
4
));
system
.
setPeriodicBoxVectors
(
Vec3
(
4
,
0
,
0
),
Vec3
(
0
,
4
,
0
),
Vec3
(
0
,
0
,
4
));
system
.
addForce
(
nonbonded
);
Context
context
(
system
,
integrator
,
platform
);
vector
<
Vec3
>
positions
(
3
);
...
...
@@ -368,7 +368,7 @@ void testEwald() {
const
double
cutoff
=
2.0
;
nonbonded
->
setCutoffDistance
(
cutoff
);
nonbonded
->
setEwaldErrorTolerance
(
TOL
);
nonbonded
->
setPeriodicBoxVectors
(
Vec3
(
6
,
0
,
0
),
Vec3
(
0
,
6
,
0
),
Vec3
(
0
,
0
,
6
));
system
.
setPeriodicBoxVectors
(
Vec3
(
6
,
0
,
0
),
Vec3
(
0
,
6
,
0
),
Vec3
(
0
,
0
,
6
));
system
.
addForce
(
nonbonded
);
Context
context
(
system
,
integrator
,
platform
);
vector
<
Vec3
>
positions
(
2
);
...
...
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