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tsoc
openmm
Commits
55ec5c4c
Commit
55ec5c4c
authored
Sep 18, 2013
by
peastman
Browse files
Reference implementation of CustomIntegrator did not initialize the random number seed correctly
parent
6c4ed548
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platforms/reference/src/ReferenceKernels.cpp
platforms/reference/src/ReferenceKernels.cpp
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platforms/reference/src/ReferenceKernels.cpp
View file @
55ec5c4c
...
@@ -2026,6 +2026,7 @@ void ReferenceIntegrateCustomStepKernel::initialize(const System& system, const
...
@@ -2026,6 +2026,7 @@ void ReferenceIntegrateCustomStepKernel::initialize(const System& system, const
// Create the computation objects.
// Create the computation objects.
dynamics
=
new
ReferenceCustomDynamics
(
system
.
getNumParticles
(),
integrator
);
dynamics
=
new
ReferenceCustomDynamics
(
system
.
getNumParticles
(),
integrator
);
SimTKOpenMMUtilities
::
setRandomNumberSeed
((
unsigned
int
)
integrator
.
getRandomNumberSeed
());
vector
<
ReferenceCCMAAlgorithm
::
AngleInfo
>
angles
;
vector
<
ReferenceCCMAAlgorithm
::
AngleInfo
>
angles
;
findAnglesForCCMA
(
system
,
angles
);
findAnglesForCCMA
(
system
,
angles
);
constraints
=
new
ReferenceCCMAAlgorithm
(
system
.
getNumParticles
(),
numConstraints
,
constraintIndices
,
constraintDistances
,
masses
,
angles
,
(
RealOpenMM
)
integrator
.
getConstraintTolerance
());
constraints
=
new
ReferenceCCMAAlgorithm
(
system
.
getNumParticles
(),
numConstraints
,
constraintIndices
,
constraintDistances
,
masses
,
angles
,
(
RealOpenMM
)
integrator
.
getConstraintTolerance
());
...
...
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