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delete_bonds: direct type label support

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This commit is contained in:
Jacob Gissinger
2024-05-11 14:05:48 -04:00
parent e881bb307c
commit c19db76eae
2 changed files with 38 additions and 16 deletions
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30
src/delete_bonds.cpp
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@ -85,19 +85,37 @@ void DeleteBonds::command(int narg, char **arg)
if (narg < 3) error->all(FLERR,"Illegal delete_bonds command");
int n = -1;
if (style == ATOM) n = atom->ntypes;
if (style == BOND) n = atom->nbondtypes;
if (style == ANGLE) n = atom->nangletypes;
if (style == DIHEDRAL) n = atom->ndihedraltypes;
if (style == IMPROPER) n = atom->nimpropertypes;
char *typestr = nullptr;
if (style == ATOM) {
n = atom->ntypes;
typestr = utils::expand_type(FLERR, arg[2], Atom::ATOM, lmp);
}
if (style == BOND) {
n = atom->nbondtypes;
typestr = utils::expand_type(FLERR, arg[2], Atom::BOND, lmp);
}
if (style == ANGLE) {
n = atom->nangletypes;
typestr = utils::expand_type(FLERR, arg[2], Atom::ANGLE, lmp);
}
if (style == DIHEDRAL) {
n = atom->ndihedraltypes;
typestr = utils::expand_type(FLERR, arg[2], Atom::DIHEDRAL, lmp);
}
if (style == IMPROPER) {
n = atom->nimpropertypes;
typestr = utils::expand_type(FLERR, arg[2], Atom::IMPROPER, lmp);
}
tlist = new int[n+1];
for (int i = 0; i <= n; i++) tlist[i] = 0;
int nlo,nhi;
utils::bounds(FLERR,arg[2],0,n,nlo,nhi,error);
if (typestr) nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp);
else utils::bounds(FLERR, arg[2], 0, n, nlo, nhi, error);
for (int i = nlo; i <= nhi; i++) tlist[i] = 1;
iarg++;
delete[] typestr;
}
// grab optional keywords