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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7039 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-10-06 17:55:48 +00:00
parent f70a2f8937
commit 15203cb792
81 changed files with 432 additions and 280 deletions
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15
src/compute_pair.cpp
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@ -37,6 +37,7 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
timeflag = 1;
int n = strlen(arg[3]) + 1;
if (lmp->suffix) n += strlen(lmp->suffix) + 1;
pstyle = new char[n];
strcpy(pstyle,arg[3]);
@ -46,8 +47,17 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[4],"ecoul") == 0) evalue = ECOUL;
} else evalue = EPAIR;
// check if pair style with and without suffix exists
pair = force->pair_match(pstyle,1);
if (!pair) error->all(FLERR,"Unrecognized pair style in compute pair command");
if (!pair && lmp->suffix) {
strcat(pstyle,"/");
strcat(pstyle,lmp->suffix);
pair = force->pair_match(pstyle,1);
}
if (!pair)
error->all(FLERR,"Unrecognized pair style in compute pair command");
npair = pair->nextra;
if (npair) {
@ -75,7 +85,8 @@ void ComputePair::init()
// recheck for pair style in case it has been deleted
pair = force->pair_match(pstyle,1);
if (!pair) error->all(FLERR,"Unrecognized pair style in compute pair command");
if (!pair)
error->all(FLERR,"Unrecognized pair style in compute pair command");
}
/* ---------------------------------------------------------------------- */