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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7303 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-12-08 00:32:34 +00:00
parent 65c85ffb99
commit 9224da83ab
16 changed files with 717 additions and 43 deletions
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29
src/force.cpp
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@ -534,6 +534,20 @@ KSpace *Force::new_kspace(int narg, char **arg, const char *suffix, int &sflag)
return NULL;
}
/* ----------------------------------------------------------------------
return ptr to Kspace class if matches word
if exact, then style name must be exact match to word
if not exact, style name must contain word
return NULL if no match
------------------------------------------------------------------------- */
KSpace *Force::kspace_match(const char *word, int exact)
{
if (exact && strcmp(kspace_style,word) == 0) return kspace;
else if (!exact && strstr(kspace_style,word)) return kspace;
return NULL;
}
/* ----------------------------------------------------------------------
set special bond values
------------------------------------------------------------------------- */
@ -627,7 +641,7 @@ void Force::set_special(int narg, char **arg)
/* ----------------------------------------------------------------------
compute bounds implied by numeric str with a possible wildcard asterik
nmax = upper bound
1 = lower bound, nmax = upper bound
5 possibilities:
(1) i = i to i, (2) * = 1 to nmax,
(3) i* = i to nmax, (4) *j = 1 to j, (5) i*j = i to j
@ -639,21 +653,22 @@ void Force::bounds(char *str, int nmax, int &nlo, int &nhi)
char *ptr = strchr(str,'*');
if (ptr == NULL) {
nlo = MAX(atoi(str),1);
nhi = MIN(atoi(str),nmax);
nlo = nhi = atoi(str);
} else if (strlen(str) == 1) {
nlo = 1;
nhi = nmax;
} else if (ptr == str) {
nlo = 1;
nhi = MIN(atoi(ptr+1),nmax);
nhi = atoi(ptr+1);
} else if (strlen(ptr+1) == 0) {
nlo = MAX(atoi(str),1);
nlo = atoi(str);
nhi = nmax;
} else {
nlo = MAX(atoi(str),1);
nhi = MIN(atoi(ptr+1),nmax);
nlo = atoi(str);
nhi = atoi(ptr+1);
}
if (nlo < 1 || nhi > nmax) error->all(FLERR,"Numeric index is out of bounds");
}
/* ----------------------------------------------------------------------