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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12639 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-10-21 16:36:14 +00:00
parent c90746a20c
commit 4ffd3808e0
6 changed files with 139 additions and 152 deletions
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23
src/USER-FEP/fix_adapt_fep.cpp
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@ -171,6 +171,11 @@ 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;
}
@ -188,7 +193,7 @@ FixAdaptFEP::~FixAdaptFEP()
}
delete [] adapt;
if (force->kspace) force->kspace->qsum_update_flag = 0;
if (chgflag && force->kspace) force->kspace->qsum_update_flag = 0;
// check nfix in case all fixes have already been deleted
@ -291,11 +296,6 @@ void FixAdaptFEP::init()
if (adapt[i].which == ATOM)
error->all(FLERR,"Cannot use dynamic group with fix adapt/fep atom");
// when using kspace, we need to recompute
// some additional parameters in kspace->setup()
if (force->kspace) force->kspace->qsum_update_flag = 1;
// setup and error checks
anypair = 0;
@ -455,6 +455,8 @@ void FixAdaptFEP::change_settings()
} else if (ad->which == KSPACE) {
*kspace_scale = value;
// set per atom values, also make changes for ghost atoms
} else if (ad->which == ATOM) {
// reset radius from diameter
@ -510,13 +512,14 @@ void FixAdaptFEP::change_settings()
if (anypair) force->pair->reinit();
// re-setup KSpace if using it, since charges may have changed
// re-setup KSpace if it exists and adapting charges
// since charges have changed
if (force->kspace) force->kspace->setup();
if (chgflag && force->kspace) force->kspace->setup();
}
/* ----------------------------------------------------------------------
restore pair,kspace,atom parameters to original values
restore pair,kspace.atom parameters to original values
------------------------------------------------------------------------- */
void FixAdaptFEP::restore_settings()
@ -565,5 +568,5 @@ void FixAdaptFEP::restore_settings()
}
if (anypair) force->pair->reinit();
if (force->kspace) force->kspace->setup();
if (chgflag && force->kspace) force->kspace->setup();
}