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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14158 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-21 23:14:00 +00:00
parent 46e7b64176
commit e512ca27a7
1 changed files with 23 additions and 7 deletions
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30
src/fix_adapt.cpp
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@ -295,17 +295,31 @@ void FixAdapt::init()
anypair = 1; anypair = 1;
Pair *pair = NULL; Pair *pair = NULL;
if (lmp->suffix_enable) { // if ad->pstyle has trailing sub-style annotation ":N",
int len = 2 + strlen(ad->pstyle) + strlen(lmp->suffix); // strip it for pstyle arg to pair_match() and set nsub = N
char *psuffix = new char[len]; // this should work for appended suffixes as well
strcpy(psuffix,ad->pstyle); int n = strlen(ad->pstyle) + 1;
char *pstyle = new char[n];
strcpy(pstyle,ad->pstyle);
char *cptr;
int nsub = 0;
if (cptr = strchr(pstyle,':')) {
*cptr = '\0';
nsub = force->inumeric(FLERR,cptr+1);
}
if (lmp->suffix_enable) {
int len = 2 + strlen(pstyle) + strlen(lmp->suffix);
char *psuffix = new char[len];
strcpy(psuffix,pstyle);
strcat(psuffix,"/"); strcat(psuffix,"/");
strcat(psuffix,lmp->suffix); strcat(psuffix,lmp->suffix);
pair = force->pair_match(psuffix,1); pair = force->pair_match(psuffix,1,nsub);
delete[] psuffix; delete[] psuffix;
} }
if (pair == NULL) pair = force->pair_match(ad->pstyle,1); if (pair == NULL) pair = force->pair_match(pstyle,1,nsub);
if (pair == NULL) error->all(FLERR,"Fix adapt pair style does not exist"); if (pair == NULL) error->all(FLERR,"Fix adapt pair style does not exist");
void *ptr = pair->extract(ad->pparam,ad->pdim); void *ptr = pair->extract(ad->pparam,ad->pdim);
if (ptr == NULL) if (ptr == NULL)
@ -322,11 +336,13 @@ void FixAdapt::init()
PairHybrid *pair = (PairHybrid *) force->pair; PairHybrid *pair = (PairHybrid *) force->pair;
for (i = ad->ilo; i <= ad->ihi; i++) for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++) for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
if (!pair->check_ijtype(i,j,ad->pstyle)) if (!pair->check_ijtype(i,j,pstyle))
error->all(FLERR,"Fix adapt type pair range is not valid for " error->all(FLERR,"Fix adapt type pair range is not valid for "
"pair hybrid sub-style"); "pair hybrid sub-style");
} }
delete [] pstyle;
} else if (ad->which == KSPACE) { } else if (ad->which == KSPACE) {
if (force->kspace == NULL) if (force->kspace == NULL)
error->all(FLERR,"Fix adapt kspace style does not exist"); error->all(FLERR,"Fix adapt kspace style does not exist");