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replace remaining calls to atof() with std::stod()

This commit is contained in:
Axel Kohlmeyer 2024-07-30 21:02:55 -04:00
parent a54e67bf1c
commit d68bc9f628
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
7 changed files with 28 additions and 28 deletions
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18
src/DPD-REACT/fix_eos_table_rx.cpp
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@ -134,11 +134,11 @@ FixEOStableRX::FixEOStableRX(LAMMPS *lmp, int narg, char **arg) :
}
if (rx_flag) read_file(arg[7]);
else dHf[0] = atof(arg[7]);
else dHf[0] = std::stod(arg[7]);
if (narg==10) {
energyCorr[0] = atof(arg[8]);
tempCorrCoeff[0] = atof(arg[9]);
energyCorr[0] = std::stod(arg[8]);
tempCorrCoeff[0] = std::stod(arg[9]);
}
comm_forward = 3;
@ -373,11 +373,11 @@ void FixEOStableRX::read_file(char *file)
if (strcmp(words[0],&atom->dvname[ispecies][0]) == 0) break;
if (ispecies < nspecies) {
dHf[ispecies] = atof(words[1]);
dHf[ispecies] = std::stod(words[1]);
if (nwords > min_params_per_line+1) {
energyCorr[ispecies] = atof(words[2]);
tempCorrCoeff[ispecies] = atof(words[3]);
moleculeCorrCoeff[ispecies] = atof(words[4]);
energyCorr[ispecies] = std::stod(words[2]);
tempCorrCoeff[ispecies] = std::stod(words[3]);
moleculeCorrCoeff[ispecies] = std::stod(words[4]);
}
}
}
@ -482,7 +482,7 @@ void FixEOStableRX::read_table(Table *tb, Table *tb2, char *file, char *keyword)
word = strtok(line," \t\n\r\f");
word = strtok(nullptr," \t\n\r\f");
rtmp = atof(word);
rtmp = std::stod(word);
for (int icolumn=0; icolumn < ncolumn; icolumn++) {
ispecies = eosSpecies[icolumn];
@ -491,7 +491,7 @@ void FixEOStableRX::read_table(Table *tb, Table *tb2, char *file, char *keyword)
Table *tbl2 = &tables2[ispecies];
word = strtok(nullptr," \t\n\r\f");
tmpE = atof(word);
tmpE = std::stod(word);
tbl->rfile[i] = rtmp;
tbl->efile[i] = tmpE;

8
src/DPD-REACT/fix_rx.cpp
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@ -863,7 +863,7 @@ void FixRX::read_file(char *file)
word = strtok(line," \t\n\r\f");
while (word != nullptr) {
tmpStoich = atof(word);
tmpStoich = std::stod(word);
word = strtok(nullptr, " \t\n\r\f");
for (ispecies = 0; ispecies < nspecies; ispecies++) {
if (strcmp(word,&atom->dvname[ispecies][0]) == 0) {
@ -886,13 +886,13 @@ void FixRX::read_file(char *file)
if (strcmp(word,"=") == 0) sign = 1.0;
if (strcmp(word,"+") != 0 && strcmp(word,"=") != 0) {
if (word==nullptr) error->all(FLERR,"Missing parameters in reaction kinetic equation");
Arr[nreactions] = atof(word);
Arr[nreactions] = std::stod(word);
word = strtok(nullptr, " \t\n\r\f");
if (word==nullptr) error->all(FLERR,"Missing parameters in reaction kinetic equation");
nArr[nreactions] = atof(word);
nArr[nreactions] = std::stod(word);
word = strtok(nullptr, " \t\n\r\f");
if (word==nullptr) error->all(FLERR,"Missing parameters in reaction kinetic equation");
Ea[nreactions] = atof(word);
Ea[nreactions] = std::stod(word);
sign = -1.0;
break;
}

6
src/DPD-REACT/pair_exp6_rx.cpp
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@ -889,15 +889,15 @@ void PairExp6rx::read_file2(char *file)
if (strcmp(words[0],"alpha") == 0) {
for (int ii=1; ii<params_per_line; ii++)
coeffAlpha[ii-1] = atof(words[ii]);
coeffAlpha[ii-1] = std::stod(words[ii]);
}
if (strcmp(words[0],"epsilon") == 0) {
for (int ii=1; ii<params_per_line; ii++)
coeffEps[ii-1] = atof(words[ii]);
coeffEps[ii-1] = std::stod(words[ii]);
}
if (strcmp(words[0],"rm") == 0) {
for (int ii=1; ii<params_per_line; ii++)
coeffRm[ii-1] = atof(words[ii]);
coeffRm[ii-1] = std::stod(words[ii]);
}
}

8
src/DPD-REACT/pair_multi_lucy.cpp
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@ -486,15 +486,15 @@ void PairMultiLucy::param_extract(Table *tb, char *line)
if (strcmp(word,"R") == 0) tb->rflag = RLINEAR;
else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ;
word = strtok(nullptr," \t\n\r\f");
tb->rlo = atof(word);
tb->rlo = std::stod(word);
word = strtok(nullptr," \t\n\r\f");
tb->rhi = atof(word);
tb->rhi = std::stod(word);
} else if (strcmp(word,"FP") == 0) {
tb->fpflag = 1;
word = strtok(nullptr," \t\n\r\f");
tb->fplo = atof(word);
tb->fplo = std::stod(word);
word = strtok(nullptr," \t\n\r\f");
tb->fphi = atof(word);
tb->fphi = std::stod(word);
} else {
printf("WORD: %s\n",word);
error->one(FLERR,"Invalid keyword in pair table parameters");

8
src/DPD-REACT/pair_multi_lucy_rx.cpp
View File

@ -617,15 +617,15 @@ void PairMultiLucyRX::param_extract(Table *tb, char *line)
if (strcmp(word,"R") == 0) tb->rflag = RLINEAR;
else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ;
word = strtok(nullptr," \t\n\r\f");
tb->rlo = atof(word);
tb->rlo = std::stod(word);
word = strtok(nullptr," \t\n\r\f");
tb->rhi = atof(word);
tb->rhi = std::stod(word);
} else if (strcmp(word,"FP") == 0) {
tb->fpflag = 1;
word = strtok(nullptr," \t\n\r\f");
tb->fplo = atof(word);
tb->fplo = std::stod(word);
word = strtok(nullptr," \t\n\r\f");
tb->fphi = atof(word);
tb->fphi = std::stod(word);
} else {
printf("WORD: %s\n",word);
error->one(FLERR,"Invalid keyword in pair table parameters");

6
src/KOKKOS/pair_exp6_rx_kokkos.cpp
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@ -1771,9 +1771,9 @@ void PairExp6rxKokkos<DeviceType>::read_file(char *file)
params[nparams].potential = utils::strdup(words[1]);
if (strcmp(params[nparams].potential,"exp6") == 0) {
params[nparams].alpha = atof(words[2]);
params[nparams].epsilon = atof(words[3]);
params[nparams].rm = atof(words[4]);
params[nparams].alpha = std::stod(words[2]);
params[nparams].epsilon = std::stod(words[3]);
params[nparams].rm = std::stod(words[4]);
if (params[nparams].epsilon <= 0.0 || params[nparams].rm <= 0.0 ||
params[nparams].alpha < 0.0)
error->all(FLERR,"Illegal exp6/rx parameters. Rm and Epsilon must be greater than zero. Alpha cannot be negative.");

2
src/MGPT/mgpt_readpot.cpp
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@ -531,7 +531,7 @@ void potdata::readpot(const char *parmin_file,const char *potin_file,const doubl
/*
int main(int argc,char *argv[]) {
double vol = atof(argv[3]);
double vol = std::stod(argv[3]);
int n = 25,i;
printf("%% parmin = %s\n%% potin = %s\n%% vol = %15.5e\n",