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use utils::open_potential() to simplify path expansion and unit checking

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This commit is contained in:
Axel Kohlmeyer
2021-05-04 07:19:26 -04:00
parent 4f9f87c8ab
commit 978d47caef
1 changed files with 8 additions and 7 deletions
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15
src/MANYBODY/pair_bop.cpp
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@ -1872,6 +1872,7 @@ void PairBOP::read_table(char *filename)
int nr, nBOt, ntheta, npower, format;
double *rcut = nullptr;
double ****gpara = nullptr;
FILE *fp = nullptr;
TextFileReader *reader = nullptr;
if (comm->me == 0) {
@ -1880,14 +1881,13 @@ void PairBOP::read_table(char *filename)
delete [] bop_elements;
}
// read potential file header
try {
auto fullpath = utils::get_potential_file_path(filename);
if (fullpath.empty()) fullpath = std::string(filename);
reader = new TextFileReader(fullpath, "BOP");
utils::logmesg(lmp,"Reading potential file {} with DATE: {}\n",
filename, utils::get_potential_date(fullpath, "BOP"));
fp = utils::open_potential(filename,lmp,nullptr);
if (!fp)
error->one(FLERR,"Cannot open BOP potential file {}: {}",
filename, utils::getsyserror());
try {
reader = new TextFileReader(fp, "BOP");
bop_types = reader->next_values(1).next_int();
if (bop_types <= 0)
throw parser_error(fmt::format("BOP potential file with {} "
@ -2177,6 +2177,7 @@ void PairBOP::read_table(char *filename)
if (comm->me == 0) {
delete reader;
fclose(fp);
}
//for debugging, call write_tables() to check the tabular functions