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

replace a few more cases of atoi()/atof() with utils::*numeric() functions

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-02-21 15:09:50 -05:00
parent d5917652d4
commit 826c618aa9
4 changed files with 22 additions and 16 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
src/atom.cpp
View File

@ -1752,7 +1752,7 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
if (lo < 1 || hi > ntypes) error->all(file,line,"Invalid type for mass set");
for (int itype = lo; itype <= hi; itype++) {
mass[itype] = atof(arg[1]);
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");

4
src/compute_reduce.cpp
View File

@ -148,8 +148,8 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
if (iarg+3 > narg) error->all(FLERR,"Illegal compute reduce command");
if (mode != MINN && mode != MAXX)
error->all(FLERR,"Compute reduce replace requires min or max mode");
int col1 = atoi(arg[iarg+1]) - 1;
int col2 = atoi(arg[iarg+2]) - 1;
int col1 = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1;
int col2 = utils::inumeric(FLERR,arg[iarg+2],false,lmp) - 1;
if (col1 < 0 || col1 >= nvalues || col2 < 0 || col2 >= nvalues)
error->all(FLERR,"Illegal compute reduce command");
if (col1 == col2) error->all(FLERR,"Illegal compute reduce command");

20
src/fix_property_atom.cpp
View File

@ -254,13 +254,19 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf,
if ((m = atom->map(itag)) >= 0) {
for (j = 0; j < nvalue; j++) {
if (style[j] == MOLECULE) atom->molecule[m] = ATOTAGINT(values[j+1]);
else if (style[j] == CHARGE) atom->q[m] = atof(values[j+1]);
else if (style[j] == RMASS) atom->rmass[m] = atof(values[j+1]);
else if (style[j] == INTEGER)
atom->ivector[index[j]][m] = atoi(values[j+1]);
else if (style[j] == DOUBLE)
atom->dvector[index[j]][m] = atof(values[j+1]);
if (style[j] == MOLECULE) {
atom->molecule[m] = utils::tnumeric(FLERR,values[j+1],false,lmp);
} else if (style[j] == CHARGE) {
atom->q[m] = utils::numeric(FLERR,values[j+1],false,lmp);
} else if (style[j] == RMASS) {
atom->rmass[m] = utils::numeric(FLERR,values[j+1],false,lmp);
} else if (style[j] == INTEGER) {
atom->ivector[index[j]][m] = utils::inumeric(FLERR,values[j+1],
false,lmp);
} else if (style[j] == DOUBLE) {
atom->dvector[index[j]][m] = utils::numeric(FLERR,values[j+1],
true,lmp);
}
}
}

12
src/kspace.cpp
View File

@ -564,9 +564,9 @@ void KSpace::modify_params(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"kmax/ewald") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
kx_ewald = atoi(arg[iarg+1]);
ky_ewald = atoi(arg[iarg+2]);
kz_ewald = atoi(arg[iarg+3]);
kx_ewald = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
ky_ewald = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
kz_ewald = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
if (kx_ewald < 0 || ky_ewald < 0 || kz_ewald < 0)
error->all(FLERR,"Bad kspace_modify kmax/ewald parameter");
if (kx_ewald > 0 && ky_ewald > 0 && kz_ewald > 0)
@ -583,15 +583,15 @@ void KSpace::modify_params(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"force/disp/real") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
accuracy_real_6 = atof(arg[iarg+1]);
accuracy_real_6 = utils::numeric(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"force/disp/kspace") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
accuracy_kspace_6 = atof(arg[iarg+1]);
accuracy_kspace_6 = utils::numeric(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"eigtol") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
splittol = atof(arg[iarg+1]);
splittol = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (splittol >= 1.0)
error->all(FLERR,"Kspace_modify eigtol must be smaller than one");
iarg += 2;