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extend PotentialFileReader class to check for a UNITS: tag and error out if it doesn't match the current units

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This commit is contained in:
Axel Kohlmeyer
2020-06-14 06:23:49 -04:00
parent 0481184862
commit 2e844971a8
1 changed files with 12 additions and 4 deletions
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16
src/potential_file_reader.cpp
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@ -20,6 +20,7 @@
#include "error.h"
#include "comm.h"
#include "potential_file_reader.h"
#include "update.h"
#include "utils.h"
#include "tokenizer.h"
#include "fmt/format.h"
@ -144,14 +145,21 @@ std::string PotentialFileReader::next_string() {
TextFileReader * PotentialFileReader::open_potential(const std::string& path) {
std::string filepath = utils::get_potential_file_path(path);
std::string date;
if(!filepath.empty()) {
date = utils::get_potential_date(filepath, filetype);
if (!filepath.empty()) {
std::string unit_style = lmp->update->unit_style;
std::string date = utils::get_potential_date(filepath, filetype);
std::string units = utils::get_potential_units(filepath, filetype);
if(!date.empty()) {
if (!date.empty()) {
utils::logmesg(lmp, fmt::format("Reading potential file {} with DATE: {}\n", filename, date));
}
if (!units.empty() && (units != unit_style)) {
lmp->error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use",filename, units, unit_style));
}
return new TextFileReader(filepath, filetype);
}
return nullptr;