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add unit conversion to table pair style

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This commit is contained in:
Axel Kohlmeyer
2020-06-25 04:31:34 -04:00
parent c6b16577f6
commit 2acf71c3e2
5 changed files with 140 additions and 29 deletions
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46
src/pair_table.cpp
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@ -44,6 +44,7 @@ PairTable::PairTable(LAMMPS *lmp) : Pair(lmp)
{
ntables = 0;
tables = NULL;
unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
}
/* ---------------------------------------------------------------------- */
@ -360,7 +361,13 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
{
TableFileReader reader(lmp, file, "pair");
char * line = reader.find_section_start(keyword);
// transparently convert units for supported conversions
int unit_convert = reader.get_unit_convert();
double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
unit_convert);
char *line = reader.find_section_start(keyword);
if (!line) {
error->one(FLERR,"Did not find keyword in table file");
@ -370,7 +377,7 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
// allocate table arrays for file values
line = reader.next_line();
param_extract(tb,line);
param_extract(tb, line);
memory->create(tb->rfile,tb->ninput,"pair:rfile");
memory->create(tb->efile,tb->ninput,"pair:efile");
memory->create(tb->ffile,tb->ninput,"pair:ffile");
@ -404,8 +411,8 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
ValueTokenizer values(line);
values.next_int();
rfile = values.next_double();
tb->efile[i] = values.next_double();
tb->ffile[i] = values.next_double();
tb->efile[i] = conversion_factor * values.next_double();
tb->ffile[i] = conversion_factor * values.next_double();
} catch (TokenizerException & e) {
++cerror;
}
@ -461,29 +468,26 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
}
}
if (ferror) {
std::string str = fmt::format("{} of {} force values in table are inconsistent with -dE/dr.\n"
" Should only be flagged at inflection points",ferror,tb->ninput);
error->warning(FLERR,str.c_str());
}
if (ferror)
error->warning(FLERR,fmt::format("{} of {} force values in table are "
"inconsistent with -dE/dr.\n Should "
"only be flagged at inflection points",
ferror,tb->ninput));
// warn if re-computed distance values differ from file values
if (rerror) {
char str[128];
sprintf(str,"%d of %d distance values in table with relative error\n"
" over %g to re-computed values",rerror,tb->ninput,EPSILONR);
error->warning(FLERR,str);
}
if (rerror)
error->warning(FLERR,fmt::format("{} of {} distance values in table with "
"relative error\n over {} to "
"re-computed values",
rerror,tb->ninput,EPSILONR));
// warn if data was read incompletely, e.g. columns were missing
if (cerror) {
char str[128];
sprintf(str,"%d of %d lines in table were incomplete\n"
" or could not be parsed completely",cerror,tb->ninput);
error->warning(FLERR,str);
}
if (cerror)
error->warning(FLERR,fmt::format("{} of {} lines in table were "
"incomplete\n or could not be parsed "
"completely",cerror,tb->ninput));
}
/* ----------------------------------------------------------------------