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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-06-17 23:48:15 +00:00
parent b161fbb52a
commit d55f968432
112 changed files with 1525 additions and 1350 deletions
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16
src/MISC/fix_orient_bcc.cpp
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@ -72,6 +72,8 @@ FixOrientBCC::FixOrientBCC(LAMMPS *lmp, int narg, char **arg) :
peratom_flag = 1;
size_peratom_cols = 2;
peratom_freq = 1;
respa_level_support = 1;
ilevel_respa = 0;
nstats = force->inumeric(FLERR,arg[3]);
direction_of_motion = force->inumeric(FLERR,arg[4]);
@ -210,8 +212,10 @@ int FixOrientBCC::setmask()
void FixOrientBCC::init()
{
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
if (strstr(update->integrate_style,"respa")) {
ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
}
// need a full neighbor list, built whenever re-neighboring occurs
@ -236,9 +240,9 @@ void FixOrientBCC::setup(int vflag)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
post_force_respa(vflag,nlevels_respa-1,0);
((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
post_force_respa(vflag,ilevel_respa,0);
((Respa *) update->integrate)->copy_f_flevel(ilevel_respa);
}
}
@ -467,7 +471,7 @@ void FixOrientBCC::post_force(int vflag)
void FixOrientBCC::post_force_respa(int vflag, int ilevel, int iloop)
{
if (ilevel == nlevels_respa-1) post_force(vflag);
if (ilevel == ilevel_respa) post_force(vflag);
}
/* ---------------------------------------------------------------------- */