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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12950 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-01-19 22:14:11 +00:00
parent 3eab216a55
commit 1eb5be1591
23 changed files with 124 additions and 163 deletions
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12
src/USER-FEP/fix_adapt_fep.cpp
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@ -172,11 +172,6 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
if (adapt[m].which == PAIR)
memory->create(adapt[m].array_orig,n+1,n+1,"adapt:array_orig");
// when adapting charge and using kspace,
// need to recompute additional params in kspace->setup()
if (chgflag && force->kspace) force->kspace->qsum_update_flag = 1;
id_fix_diam = id_fix_chg = NULL;
}
@ -194,8 +189,6 @@ FixAdaptFEP::~FixAdaptFEP()
}
delete [] adapt;
if (chgflag && force->kspace) force->kspace->qsum_update_flag = 0;
// check nfix in case all fixes have already been deleted
if (id_fix_diam && modify->nfix) modify->delete_fix(id_fix_diam);
@ -533,10 +526,9 @@ void FixAdaptFEP::change_settings()
if (anypair) force->pair->reinit();
// re-setup KSpace if it exists and adapting charges
// since charges have changed
// reset KSpace charges if charges have changed
if (chgflag && force->kspace) force->kspace->setup();
if (chgflag && force->kspace) force->kspace->qsum_qsq();
}
/* ----------------------------------------------------------------------