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support having the keyword special multiple times after pair in pair_modify

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This commit is contained in:
Axel Kohlmeyer
2020-01-29 17:23:11 -05:00
parent ccd395fdd8
commit 0613790b6b
1 changed files with 10 additions and 5 deletions
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15
src/pair_hybrid.cpp
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@ -859,14 +859,17 @@ void PairHybrid::modify_params(int narg, char **arg)
iarg = 3;
}
// if 2nd keyword (after pair) is special:
// invoke modify_special() for the sub-style
// keywords "special" and "compute/tally" have to be listed directly
// after "pair" but can be given multiple times
again:
if (iarg < narg && strcmp(arg[iarg],"special") == 0) {
if (narg < iarg+5)
error->all(FLERR,"Illegal pair_modify special command");
modify_special(m,narg-iarg,&arg[iarg+1]);
iarg += 5;
goto again;
}
// if 2nd keyword (after pair) is compute/tally:
@ -881,11 +884,13 @@ void PairHybrid::modify_params(int narg, char **arg)
compute_tally[m] = 0;
} else error->all(FLERR,"Illegal pair_modify compute/tally command");
iarg += 2;
goto again;
}
// apply the remaining keywords to the base pair style itself and the
// sub-style except for "pair" and "special".
// the former is important for some keywords like "tail" or "compute"
// apply the remaining keywords to the base pair style itself and
// the sub-style except for "pair" and "special" or "compute/tally"
// and their arguments. the former is important for some keywords
// like "tail" or "compute"
if (narg-iarg > 0) {
Pair::modify_params(narg-iarg,&arg[iarg]);