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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12631 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-10-10 14:46:01 +00:00
parent 13ebe937e2
commit a9906d1023
3 changed files with 22 additions and 5 deletions
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13
src/USER-FEP/fix_adapt_fep.cpp
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@ -188,6 +188,8 @@ FixAdaptFEP::~FixAdaptFEP()
}
delete [] adapt;
if (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);
@ -289,7 +291,9 @@ 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()
// 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
@ -506,13 +510,13 @@ void FixAdaptFEP::change_settings()
if (anypair) force->pair->reinit();
if (force->kspace)
force->kspace->setup();
// re-setup KSpace if using it, since charges may have changed
if (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()
@ -561,6 +565,5 @@ void FixAdaptFEP::restore_settings()
}
if (anypair) force->pair->reinit();
if (force->kspace) force->kspace->setup();
}