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

make flow of control more obvious

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-06-15 17:39:06 -04:00
parent d38f97e465
commit 8f31b62e15
1 changed files with 11 additions and 10 deletions
Download Patch File Download Diff File Expand all files Collapse all files

21
src/pair.cpp
View File

@ -1840,9 +1840,8 @@ void Pair::write_file(int narg, char **arg)
if (platform::file_is_readable(table_file)) {
std::string units = utils::get_potential_units(table_file, "table");
if (!units.empty() && (units != update->unit_style)) {
error->one(FLERR,"Trying to append to a table file "
"with UNITS: {} while units are {}",
units, update->unit_style);
error->one(FLERR,"Trying to append to a table file with UNITS: {} while units are {}",
units, update->unit_style);
}
std::string date = utils::get_potential_date(table_file, "table");
utils::logmesg(lmp,"Appending to table file {} with DATE: {}\n", table_file, date);
@ -1854,14 +1853,16 @@ void Pair::write_file(int narg, char **arg)
if (fp) utils::print(fp,"# DATE: {} UNITS: {} Created by pair_write\n",
utils::current_date(), update->unit_style);
}
if (fp == nullptr)
if (fp) {
fprintf(fp, "# Pair potential %s for atom types %d %d: i,r,energy,force\n",
force->pair_style, itype, jtype);
if (style == RLINEAR)
fprintf(fp, "\n%s\nN %d R %.15g %.15g\n\n", arg[7], n, inner, outer);
if (style == RSQ)
fprintf(fp, "\n%s\nN %d RSQ %.15g %.15g\n\n", arg[7], n, inner, outer);
} else {
error->one(FLERR,"Cannot open pair_write file {}: {}",table_file, utils::getsyserror());
fprintf(fp, "# Pair potential %s for atom types %d %d: i,r,energy,force\n",
force->pair_style, itype, jtype);
if (style == RLINEAR)
fprintf(fp, "\n%s\nN %d R %.15g %.15g\n\n", arg[7], n, inner, outer);
if (style == RSQ)
fprintf(fp, "\n%s\nN %d RSQ %.15g %.15g\n\n", arg[7], n, inner, outer);
}
}
// initialize potentials before evaluating pair potential