ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

support having the keyword special multiple times after pair in pair_modify

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

15
src/pair_hybrid.cpp
View File

@ -859,14 +859,17 @@ void PairHybrid::modify_params(int narg, char **arg)
iarg = 3; iarg = 3;
} }
// if 2nd keyword (after pair) is special: // keywords "special" and "compute/tally" have to be listed directly
// invoke modify_special() for the sub-style // after "pair" but can be given multiple times
again:
if (iarg < narg && strcmp(arg[iarg],"special") == 0) { if (iarg < narg && strcmp(arg[iarg],"special") == 0) {
if (narg < iarg+5) if (narg < iarg+5)
error->all(FLERR,"Illegal pair_modify special command"); error->all(FLERR,"Illegal pair_modify special command");
modify_special(m,narg-iarg,&arg[iarg+1]); modify_special(m,narg-iarg,&arg[iarg+1]);
iarg += 5; iarg += 5;
goto again;
} }
// if 2nd keyword (after pair) is compute/tally: // if 2nd keyword (after pair) is compute/tally:
@ -881,11 +884,13 @@ void PairHybrid::modify_params(int narg, char **arg)
compute_tally[m] = 0; compute_tally[m] = 0;
} else error->all(FLERR,"Illegal pair_modify compute/tally command"); } else error->all(FLERR,"Illegal pair_modify compute/tally command");
iarg += 2; iarg += 2;
goto again;
} }
// apply the remaining keywords to the base pair style itself and the // apply the remaining keywords to the base pair style itself and
// sub-style except for "pair" and "special". // the sub-style except for "pair" and "special" or "compute/tally"
// the former is important for some keywords like "tail" or "compute" // and their arguments. the former is important for some keywords
// like "tail" or "compute"
if (narg-iarg > 0) { if (narg-iarg > 0) {
Pair::modify_params(narg-iarg,&arg[iarg]); Pair::modify_params(narg-iarg,&arg[iarg]);