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

remove redundant use of fmt::format()

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-09-26 23:34:56 -04:00
parent 6141d8d08c
commit 6115edefcb
1 changed files with 24 additions and 32 deletions
Download Patch File Download Diff File Expand all files Collapse all files

56
src/REAXFF/reaxff_ffield.cpp
View File

@ -71,8 +71,8 @@ namespace ReaxFF {
if (control->me == 0) {
FILE *fp = LAMMPS_NS::utils::open_potential(filename, lmp, nullptr);
if (!fp)
error->one(FLERR,fmt::format("The ReaxFF parameter file {} cannot be opened: {}",
filename, getsyserror()));
error->one(FLERR,"The ReaxFF parameter file {} cannot be opened: {}",
filename, getsyserror());
LAMMPS_NS::TextFileReader reader(fp, "ReaxFF parameter");
reader.ignore_comments = false;
@ -241,27 +241,24 @@ namespace ReaxFF {
// Shielding van der Waals?
if (sbp[i].gamma_w > 0.5) {
if (gp.vdw_type != 0 && gp.vdw_type != 3) {
const auto errmsg
= fmt::format("Van der Waals parameters for element {} "
"indicate inner wall+shielding, but earlier "
"atoms indicate a different van der Waals "
"method. This may cause division-by-zero "
"errors. Keeping van der Waals setting for "
"earlier atoms.",sbp[i].name);
error->warning(FLERR,errmsg);
error->warning(FLERR, "Van der Waals parameters for element {} "
"indicate inner wall+shielding, but earlier "
"atoms indicate a different van der Waals "
"method. This may cause division-by-zero "
"errors. Keeping van der Waals setting for "
"earlier atoms.",sbp[i].name);
} else {
gp.vdw_type = 3;
}
} else { // No shielding van der Waals parameters present
if ((gp.vdw_type != 0) && (gp.vdw_type != 2)) {
const auto errmsg
= fmt::format("Van der Waals parameters for element {} "
"indicate inner wall withou shielding, but "
"earlier atoms indicate a different van der "
"Waals-method. This may cause division-by-"
"zero errors. Keeping van der Waals setting "
"for earlier atoms.", sbp[i].name);
error->warning(FLERR,errmsg);
error->warning(FLERR, "Van der Waals parameters for element {} "
"indicate inner wall withou shielding, but "
"earlier atoms indicate a different van der "
"Waals-method. This may cause division-by-"
"zero errors. Keeping van der Waals setting "
"for earlier atoms.", sbp[i].name);
} else {
gp.vdw_type = 2;
}
@ -269,22 +266,18 @@ namespace ReaxFF {
} else { // No Inner wall parameters present
if (sbp[i].gamma_w > 0.5) { // Shielding vdWaals
if ((gp.vdw_type != 0) && (gp.vdw_type != 1)) {
const auto errmsg
= fmt::format("Van der Waals parameters for element {} "
"indicate shielding without inner wall, but "
"earlier elements indicate a different van der "
"Waals method. This may cause division-by-zero "
"errors. Keeping van der Waals setting for "
"earlier atoms.", sbp[i].name);
error->warning(FLERR,errmsg);
error->warning(FLERR, "Van der Waals parameters for element {} "
"indicate shielding without inner wall, but "
"earlier elements indicate a different van der "
"Waals method. This may cause division-by-zero "
"errors. Keeping van der Waals setting for "
"earlier atoms.", sbp[i].name);
} else {
gp.vdw_type = 1;
}
} else {
error->one(FLERR,fmt::format("Inconsistent van der Waals "
"parameters: No shielding or inner "
"wall set for element {}",
sbp[i].name));
error->one(FLERR, "Inconsistent van der Waals parameters: "
"No shielding or inner wall set for element {}", sbp[i].name);
}
}
}
@ -293,8 +286,7 @@ namespace ReaxFF {
for (i = 0; i < ntypes; i++) {
if ((sbp[i].mass < 21) &&
(sbp[i].valency_val != sbp[i].valency_boc)) {
error->warning(FLERR,fmt::format("Changed valency_val to valency"
"_boc for {}", sbp[i].name));
error->warning(FLERR, "Changed valency_val to valency_boc for {}", sbp[i].name);
sbp[i].valency_val = sbp[i].valency_boc;
}
}