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lammps
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simplify

This commit is contained in:
Axel Kohlmeyer 2022-12-01 05:14:57 -05:00
parent d7f16eb713
commit 1b40ff2a81
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1 changed files with 5 additions and 4 deletions
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9
src/ML-POD/fitpod_command.cpp
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@ -453,20 +453,21 @@ void FitPOD::get_data(datastruct &data, std::vector<std::string> species)
size_t maxname = 9;
for (auto fname : data.data_files) maxname = MAX(maxname,fname.size());
maxname -= data.data_path.size()+1;
const std::string sepline(maxname+46, '-');
if (comm->me == 0)
utils::logmesg(lmp, "{:-<{}}\n {:^{}} | number of configurations | number of atoms\n{:=<{}}\n",
"", maxname+46, "data file", maxname, "", maxname+46);
utils::logmesg(lmp, "{}\n {:^{}} | number of configurations | number of atoms\n{}\n",
sepline, "data file", maxname, sepline);
int i = 0;
for (auto fname : data.data_files) {
std::string filename = fname.substr(data.data_path.size()+1);
data.filenames.push_back(filename);
if (comm->me == 0)
utils::logmesg(lmp, " {:<{}} | {:>10} | {:>8}\n",
filename, maxname, data.num_config[i], data.num_atom_each_file[i]);
filename, maxname, data.num_config[i], data.num_atom_each_file[i]);
++i;
}
if (comm->me == 0) {
utils::logmesg(lmp, "{:-<{}}\n", "", maxname+46);
utils::logmesg(lmp, "{}\n", sepline);
utils::logmesg(lmp, "number of files: {}\n", data.data_files.size());
utils::logmesg(lmp, "number of configurations in all files: {}\n", data.num_config_sum);
utils::logmesg(lmp, "number of atoms in all files: {}\n", data.num_atom_sum);