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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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23
src/compute_temp_com.cpp
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@ -170,6 +170,17 @@ void ComputeTempCOM::remove_bias(int i, double *v)
v[2] -= vbias[2];
}
/* ----------------------------------------------------------------------
remove velocity bias from atom I to leave thermal velocity
------------------------------------------------------------------------- */
void ComputeTempCOM::remove_bias_thr(int, double *v, double *)
{
v[0] -= vbias[0];
v[1] -= vbias[1];
v[2] -= vbias[2];
}
/* ----------------------------------------------------------------------
remove velocity bias from all atoms to leave thermal velocity
------------------------------------------------------------------------- */
@ -200,6 +211,18 @@ void ComputeTempCOM::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
------------------------------------------------------------------------- */
void ComputeTempCOM::restore_bias_thr(int, double *v, double *)
{
v[0] += vbias[0];
v[1] += vbias[1];
v[2] += vbias[2];
}
/* ----------------------------------------------------------------------
add back in velocity bias to all atoms removed by remove_bias_all()
assume remove_bias_all() was previously called