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direct type label support for mass command

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This commit is contained in:
Jacob Gissinger
2021-12-08 16:04:22 -05:00
parent cac7c59bb6
commit 5945e578b8
3 changed files with 33 additions and 13 deletions
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19
src/atom.cpp
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@ -1849,15 +1849,24 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
{
if (mass == nullptr) error->all(file,line,"Cannot set mass for this atom style");
int lo,hi;
utils::bounds(file,line,arg[0],1,ntypes,lo,hi,error);
if (lo < 1 || hi > ntypes) error->all(file,line,"Invalid type for mass set");
for (int itype = lo; itype <= hi; itype++) {
if (!isdigit(arg[0][0]) && arg[0][0] != '*') {
std::string typestr(arg[0]);
int itype = atom->find_label(typestr,Atom::ATOM);
mass[itype] = utils::numeric(FLERR,arg[1],false,lmp);
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value");
} else {
int lo,hi;
utils::bounds(file,line,arg[0],1,ntypes,lo,hi,error);
if (lo < 1 || hi > ntypes) error->all(file,line,"Invalid type for mass set");
for (int itype = lo; itype <= hi; itype++) {
mass[itype] = utils::numeric(FLERR,arg[1],false,lmp);
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value");
}
}
}