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allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes

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This commit is contained in:
Axel Kohlmeyer
2019-10-18 05:34:27 -04:00
parent bb21847f8a
commit dcb1b6500b
13 changed files with 40 additions and 55 deletions
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11
src/USER-REAXC/pair_reaxc.cpp
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@ -39,6 +39,7 @@
#include "citeme.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "reaxc_defs.h"
#include "reaxc_types.h"
@ -372,12 +373,10 @@ void PairReaxC::init_style( )
// firstwarn = 1;
int iqeq;
for (iqeq = 0; iqeq < modify->nfix; iqeq++)
if (strstr(modify->fix[iqeq]->style,"qeq/reax")
|| strstr(modify->fix[iqeq]->style,"qeq/shielded")) break;
if (iqeq == modify->nfix && qeqflag == 1)
error->all(FLERR,"Pair reax/c requires use of fix qeq/reax");
bool have_qeq = ((modify->find_fix_by_style("^qeq/reax") != -1)
|| (modify->find_fix_by_style("^qeq/shielded") != -1));
if (!have_qeq && qeqflag == 1)
error->all(FLERR,"Pair reax/c requires use of fix qeq/reax or qeq/shielded");
system->n = atom->nlocal; // my atoms
system->N = atom->nlocal + atom->nghost; // mine + ghosts