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port thread-safe temperature biasing from LAMMPS-ICMS

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This commit is contained in:
Axel Kohlmeyer
2017-05-16 18:15:13 -04:00
parent 06c151421c
commit d2810f9f83
23 changed files with 256 additions and 12 deletions
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29
src/compute_temp_region.cpp
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@ -199,6 +199,23 @@ void ComputeTempRegion::remove_bias(int i, double *v)
}
}
/* ----------------------------------------------------------------------
remove velocity bias from atom I to leave thermal velocity
------------------------------------------------------------------------- */
void ComputeTempRegion::remove_bias_thr(int i, double *v, double *b)
{
double *x = atom->x[i];
if (domain->regions[iregion]->match(x[0],x[1],x[2]))
b[0] = b[1] = b[2] = 0.0;
else {
b[0] = v[0];
b[1] = v[1];
b[2] = v[2];
v[0] = v[1] = v[2] = 0.0;
}
}
/* ----------------------------------------------------------------------
remove velocity bias from all atoms to leave thermal velocity
------------------------------------------------------------------------- */
@ -243,6 +260,18 @@ void ComputeTempRegion::restore_bias(int i, double *v)
v[2] += vbias[2];
}
/* ----------------------------------------------------------------------
add back in velocity bias to atom I removed by remove_bias_thr()
assume remove_bias_thr() was previously called with the same buffer b
------------------------------------------------------------------------- */
void ComputeTempRegion::restore_bias_thr(int i, double *v, double *b)
{
v[0] += b[0];
v[1] += b[1];
v[2] += b[2];
}
/* ----------------------------------------------------------------------
add back in velocity bias to all atoms removed by remove_bias_all()
assume remove_bias_all() was previously called