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

replace atoi() with suitable utility functions

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-12-09 16:56:17 -05:00
parent f24cb96517
commit b0accb4ebf
3 changed files with 9 additions and 9 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/GPU/fix_gpu.cpp
View File

@ -120,8 +120,8 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
// If ngpu is 0, autoset ngpu to the number of devices per node matching
// best device
int ngpu = atoi(arg[3]);
if (ngpu < 0) error->all(FLERR,"Illegal package gpu command");
int ngpu = utils::inumeric(FLERR, arg[3], false, lmp);
if (ngpu < 0) error->all(FLERR,"Illegal number of GPUs ({}) in package gpu command", ngpu);
// Negative value indicate GPU package should find the best device ID
int first_gpu_id = -1;

4
src/ML-IAP/compute_mliap.cpp
View File

@ -98,9 +98,7 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
descriptorflag = 1;
} else if (strcmp(arg[iarg],"gradgradflag") == 0) {
if (iarg+1 > narg) error->all(FLERR,"Illegal compute mliap command");
gradgradflag = atoi(arg[iarg+1]);
if (gradgradflag != 0 && gradgradflag != 1)
error->all(FLERR,"Illegal compute mliap command");
gradgradflag = utils::logical(FLERR, arg[iarg+1], false, lmp);
iarg += 2;
} else
error->all(FLERR,"Illegal compute mliap command");

10
src/REACTION/fix_bond_react.cpp
View File

@ -4274,12 +4274,14 @@ void FixBondReact::readID(char *strarg, int iconstr, int myrxn, int i)
if (isalpha(strarg[0])) {
constraints[iconstr][myrxn].idtype[i] = FRAG; // fragment vs. atom ID flag
int ifragment = onemol->findfragment(strarg);
if (ifragment < 0) error->one(FLERR,"Fix bond/react: Molecule fragment does not exist");
if (ifragment < 0)
error->one(FLERR,"Fix bond/react: Molecule fragment {} does not exist", strarg);
constraints[iconstr][myrxn].id[i] = ifragment;
} else {
constraints[iconstr][myrxn].idtype[i] = ATOM; // fragment vs. atom ID flag
int iatom = atoi(strarg);
if (iatom > onemol->natoms) error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file");
int iatom = utils::inumeric(FLERR, strarg, true, lmp);
if (iatom > onemol->natoms)
error->one(FLERR,"Fix bond/react: Invalid template atom ID {} in map file", strarg);
constraints[iconstr][myrxn].id[i] = iatom;
}
}
@ -4287,7 +4289,7 @@ void FixBondReact::readID(char *strarg, int iconstr, int myrxn, int i)
void FixBondReact::open(char *file)
{
fp = fopen(file,"r");
if (fp == nullptr) error->one(FLERR, "Fix bond/react: Cannot open map file {}",file);
if (fp == nullptr) error->one(FLERR, "Fix bond/react: Cannot open map file {}", file);
}
void FixBondReact::readline(char *line)