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modernize argument parsing

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This commit is contained in:
Axel Kohlmeyer
2021-11-01 09:19:33 -04:00
parent bbbde3cc15
commit d5bfa09faa
1 changed files with 7 additions and 7 deletions
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14
src/REAXFF/fix_reaxff_species.cpp
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@ -63,9 +63,9 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
MPI_Comm_size(world,&nprocs);
ntypes = atom->ntypes;
nevery = atoi(arg[3]);
nrepeat = atoi(arg[4]);
global_freq = nfreq = atoi(arg[5]);
nevery = utils::inumeric(FLERR,arg[3],false,lmp);
nrepeat = utils::inumeric(FLERR,arg[4],false,lmp);
global_freq = nfreq = utils::inumeric(FLERR,arg[5],false,lmp);
comm_forward = 4;
@ -155,9 +155,9 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
// set BO cutoff
if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
itype = atoi(arg[iarg+1]);
jtype = atoi(arg[iarg+2]);
bo_cut = atof(arg[iarg+3]);
itype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
jtype = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
bo_cut = utils::numeric(FLERR,arg[iarg+3],false,lmp);
if (itype > ntypes || jtype > ntypes)
error->all(FLERR,"Illegal fix reaxff/species command");
if (itype <= 0 || jtype <= 0)
@ -187,7 +187,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"position") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
posflag = 1;
posfreq = atoi(arg[iarg+1]);
posfreq = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (posfreq < nfreq || (posfreq%nfreq != 0))
error->all(FLERR,"Illegal fix reaxff/species command");