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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/fix_restrain.cpp
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@ -51,6 +51,8 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
scalar_flag = 1;
global_freq = 1;
extscalar = 1;
respa_level_support = 1;
ilevel_respa = 0;
// parse args
@ -147,8 +149,10 @@ int FixRestrain::setmask()
void FixRestrain::init()
{
if (strcmp(update->integrate_style,"respa") == 0)
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);
}
}
/* ---------------------------------------------------------------------- */
@ -158,9 +162,9 @@ void FixRestrain::setup(int vflag)
if (strcmp(update->integrate_style,"verlet") == 0)
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);
}
}
@ -187,7 +191,7 @@ void FixRestrain::post_force(int vflag)
void FixRestrain::post_force_respa(int vflag, int ilevel, int iloop)
{
if (ilevel == nlevels_respa-1) post_force(vflag);
if (ilevel == ilevel_respa) post_force(vflag);
}
/* ---------------------------------------------------------------------- */