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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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19
src/compute_temp_profile.cpp
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@ -359,6 +359,15 @@ void ComputeTempProfile::remove_bias(int i, double *v)
if (zflag) v[2] -= binave[ibin][ivz];
}
/* ----------------------------------------------------------------------
remove velocity bias from atom I to leave thermal velocity
------------------------------------------------------------------------- */
void ComputeTempProfile::remove_bias_thr(int i, double *v, double *)
{
remove_bias(i,v);
}
/* ----------------------------------------------------------------------
remove velocity bias from all atoms to leave thermal velocity
------------------------------------------------------------------------- */
@ -392,6 +401,16 @@ void ComputeTempProfile::restore_bias(int i, double *v)
if (zflag) v[2] += binave[ibin][ivz];
}
/* ----------------------------------------------------------------------
add back in velocity bias to atom I removed by remove_bias_thr()
assume remove_bias_thr() was previously called
------------------------------------------------------------------------- */
void ComputeTempProfile::restore_bias_thr(int i, double *v, double *)
{
restore_bias(i,v);
}
/* ----------------------------------------------------------------------
add back in velocity bias to all atoms removed by remove_bias_all()
assume remove_bias_all() was previously called