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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/fix_adapt.cpp
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@ -174,6 +174,8 @@ FixAdapt::~FixAdapt()
}
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);
@ -349,6 +351,11 @@ void FixAdapt::init()
}
}
// when adapting charge and using kspace,
// need to recompute additional params in kspace->setup()
if (chgflag && force->kspace) force->kspace->qsum_update_flag = 1;
// fixes that store initial per-atom values
if (id_fix_diam) {
@ -475,6 +482,11 @@ void FixAdapt::change_settings()
// and also offset and tail corrections
if (anypair) force->pair->reinit();
// re-setup KSpace if it exists and adapting charges
// since charges have changed
if (chgflag && force->kspace) force->kspace->setup();
}
/* ----------------------------------------------------------------------
@ -527,4 +539,5 @@ void FixAdapt::restore_settings()
}
if (anypair) force->pair->reinit();
if (chgflag && force->kspace) force->kspace->setup();
}