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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13103 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-02-13 20:21:06 +00:00
parent dfc6073e7a
commit b8541b66ba
5 changed files with 13 additions and 12 deletions
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9
src/compute_msd_chunk.cpp
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@ -38,9 +38,9 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) :
// ID of compute chunk/atom
int n = strlen(arg[6]) + 1;
int n = strlen(arg[3]) + 1;
idchunk = new char[n];
strcpy(idchunk,arg[6]);
strcpy(idchunk,arg[3]);
init();
@ -84,13 +84,14 @@ void ComputeMSDChunk::init()
void ComputeMSDChunk::setup()
{
if (!firstflag) return;
compute_array();
firstflag = 0;
compute_array();
for (int i = 0; i < nchunk; i++) {
cominit[i][0] = comall[i][0];
cominit[i][1] = comall[i][1];
cominit[i][2] = comall[i][2];
msd[i][0] = msd[i][1] = msd[i][2] = msd[i][3] = 0.0;
}
}
@ -161,7 +162,7 @@ void ComputeMSDChunk::compute_array()
}
// MSD is difference between current and initial COM
// cominit does not yet exist when called from constructor
// cominit does not yet exist when called first time from setup()
if (firstflag) return;