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tsoc
openmm
Commits
a0a0cac3
Commit
a0a0cac3
authored
Oct 18, 2012
by
Lee-Ping Wang
Browse files
Rolled back "list sorting" change but kept commented debug printout
parent
68593ba6
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platforms/cuda/src/CudaKernels.cpp
platforms/cuda/src/CudaKernels.cpp
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platforms/cuda/src/CudaKernels.cpp
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a0a0cac3
...
...
@@ -1829,19 +1829,18 @@ void CudaCalcCustomNonbondedForceKernel::initialize(const System& system, const
exclusionList
[
particle1
].
push_back
(
particle2
);
exclusionList
[
particle2
].
push_back
(
particle1
);
}
//
LPW Sort
the exclusion
l
ist
. In JDC's 2012-10 program
,
//
the exclusionList can be out of order while the atomExclusions are in order,
/
/ causing OpenMM to throw an exception.
//
In JDC's 2012-10 program,
the exclusion
L
ist
can be out of order while the atomExclusions are in order
,
//
causing OpenMM to throw an exception. Keeping debug printout for now.
/
*
for (int i = 0; i < numParticles; i++) {
stable_sort(exclusionList[i].begin(), exclusionList[i].end());
/*
printf("Exclusion list for particle %i is: ",i);
for (int j = 0; j < (int) exclusionList[i].size() ; j++) {
printf(" %i",exclusionList[i][j]);
}
printf("\n");
*/
}
*/
params
->
setParameterValues
(
paramVector
);
// Record the tabulated functions.
...
...
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