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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12996 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-01-28 15:55:56 +00:00
parent 3eb045688b
commit 86daf16069
23 changed files with 149 additions and 54 deletions
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11
src/USER-FEP/fix_adapt_fep.cpp
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@ -52,6 +52,7 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
if (nevery < 0) error->all(FLERR,"Illegal fix adapt/fep command");
dynamic_group_allow = 1;
create_attribute = 1;
// count # of adaptations
@ -583,3 +584,13 @@ void FixAdaptFEP::restore_settings()
if (anypair) force->pair->reinit();
if (chgflag && force->kspace) force->kspace->qsum_qsq();
}
/* ----------------------------------------------------------------------
initialize one atom's storage values, called when atom is created
------------------------------------------------------------------------- */
void FixAdaptFEP::set_arrays(int i)
{
if (fix_diam) fix_diam->vstore[i] = atom->radius[i];
if (fix_chg) fix_chg->vstore[i] = atom->q[i];
}