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tsoc
openmm
Commits
c6dc302d
"serialization/vscode:/vscode.git/clone" did not exist on "a39e5bee9f076f8eadeccda8d72575b9f96c6c62"
Commit
c6dc302d
authored
Jan 15, 2009
by
Mark Friedrichs
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parent
337d4842
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platforms/brook/tests/TestBrookCMMotionRemover.cpp
platforms/brook/tests/TestBrookCMMotionRemover.cpp
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platforms/brook/tests/TestBrookCMMotionRemover.cpp
View file @
c6dc302d
...
@@ -87,12 +87,14 @@ void testMotionRemoval( FILE* log ) {
...
@@ -87,12 +87,14 @@ void testMotionRemoval( FILE* log ) {
HarmonicBondForce
*
bonds
=
new
HarmonicBondForce
(
1
);
HarmonicBondForce
*
bonds
=
new
HarmonicBondForce
(
1
);
bonds
->
setBondParameters
(
0
,
2
,
3
,
2.0
,
0.5
);
bonds
->
setBondParameters
(
0
,
2
,
3
,
2.0
,
0.5
);
system
.
addForce
(
bonds
);
system
.
addForce
(
bonds
);
NonbondedForce
*
nonbonded
=
new
NonbondedForce
(
numberOfParticles
,
0
);
NonbondedForce
*
nonbonded
=
new
NonbondedForce
(
numberOfParticles
,
0
);
for
(
int
i
=
0
;
i
<
numberOfParticles
;
++
i
)
{
for
(
int
i
=
0
;
i
<
numberOfParticles
;
++
i
)
{
system
.
setParticleMass
(
i
,
(
double
)
(
i
+
1
)
);
system
.
setParticleMass
(
i
,
(
double
)
(
i
+
1
)
);
nonbonded
->
setParticleParameters
(
i
,
(
i
%
2
==
0
?
1.0
:
-
1.0
),
1.0
,
5.0
);
nonbonded
->
setParticleParameters
(
i
,
(
i
%
2
==
0
?
1.0
:
-
1.0
),
1.0
,
5.0
);
}
}
system
.
addForce
(
nonbonded
);
system
.
addForce
(
nonbonded
);
CMMotionRemover
*
remover
=
new
CMMotionRemover
(
1
);
CMMotionRemover
*
remover
=
new
CMMotionRemover
(
1
);
system
.
addForce
(
remover
);
system
.
addForce
(
remover
);
OpenMMContext
context
(
system
,
integrator
,
platform
);
OpenMMContext
context
(
system
,
integrator
,
platform
);
...
...
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