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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13075 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-02-06 20:39:07 +00:00
parent 53c37d5bda
commit e57c7828a9
5 changed files with 124 additions and 28 deletions
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32
src/compute_temp_partial.cpp
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@ -217,6 +217,38 @@ void ComputeTempPartial::remove_bias_all()
}
}
/* ----------------------------------------------------------------------
reset thermal velocity of atoms to be consistent with bias
called from velocity command after creating thermal velocities
needed to re-zero components that should stay zero
------------------------------------------------------------------------- */
void ComputeTempPartial::reapply_bias_all()
{
double **v = atom->v;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (nlocal > maxbias) {
memory->destroy(vbiasall);
maxbias = atom->nmax;
memory->create(vbiasall,maxbias,3,"temp/partial:vbiasall");
}
if (!xflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) v[i][0] = 0.0;
}
if (!yflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) v[i][1] = 0.0;
}
if (!zflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) v[i][2] = 0.0;
}
}
/* ----------------------------------------------------------------------
add back in velocity bias to atom I removed by remove_bias()
assume remove_bias() was previously called