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Merge pull request #3477 from stanmoore1/kk_bugfixes

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Fix several minor issues
This commit is contained in:
Axel Kohlmeyer
2022-10-10 17:27:47 -04:00
committed by GitHub
parent 1fb07387b9 5c82c8a8a3
commit 26f05b336f
7 changed files with 195 additions and 168 deletions
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15
src/input.cpp
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@ -1726,11 +1726,10 @@ void Input::pair_coeff()
{
if (domain->box_exist == 0)
error->all(FLERR,"Pair_coeff command before simulation box is defined");
if (force->pair == nullptr)
error->all(FLERR,"Pair_coeff command before pair_style is defined");
if ((narg < 2) || (force->pair->one_coeff && ((strcmp(arg[0],"*") != 0)
|| (strcmp(arg[1],"*") != 0))))
error->all(FLERR,"Incorrect args for pair coefficients");
if (force->pair == nullptr) error->all(FLERR,"Pair_coeff command without a pair style");
if (narg < 2) utils::missing_cmd_args(FLERR,"pair_coeff", error);
if (force->pair->one_coeff && ((strcmp(arg[0],"*") != 0) || (strcmp(arg[1],"*") != 0)))
error->all(FLERR,"Pair_coeff must start with * * for this pair style");
char *newarg0 = utils::expand_type(FLERR, arg[0], Atom::ATOM, lmp);
if (newarg0) arg[0] = newarg0;
@ -1740,9 +1739,9 @@ void Input::pair_coeff()
// if arg[1] < arg[0], and neither contain a wildcard, reorder
int itype,jtype;
if (strchr(arg[0],'*') == nullptr && strchr(arg[1],'*') == nullptr) {
itype = utils::numeric(FLERR,arg[0],false,lmp);
jtype = utils::numeric(FLERR,arg[1],false,lmp);
if (utils::strmatch(arg[0],"^\\d+$") && utils::strmatch(arg[1],"^\\d+$")) {
itype = utils::inumeric(FLERR,arg[0],false,lmp);
jtype = utils::inumeric(FLERR,arg[1],false,lmp);
if (jtype < itype) {
char *str = arg[0];
arg[0] = arg[1];