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add units metadata check to legacy potential file reading method

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This commit is contained in:
Axel Kohlmeyer
2020-06-16 06:36:26 -04:00
parent b5a809413e
commit 37a0999826
1 changed files with 8 additions and 2 deletions
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10
src/force.cpp
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@ -34,6 +34,7 @@
#include "improper.h"
#include "kspace.h"
#include "error.h"
#include "update.h"
#include "utils.h"
#include "fmt/format.h"
@ -1013,15 +1014,20 @@ tagint Force::tnumeric(const char *file, int line, char *str)
FILE *Force::open_potential(const char *name)
{
std::string filepath = utils::get_potential_file_path(name);
std::string date;
if(!filepath.empty()) {
date = utils::get_potential_date(filepath, "potential");
std::string unit_style = update->unit_style;
std::string date = utils::get_potential_date(filepath, "potential");
std::string units = utils::get_potential_units(filepath, "potential");
if(!date.empty()) {
utils::logmesg(lmp, fmt::format("Reading potential file {} "
"with DATE: {}\n", name, date));
}
if (!units.empty() && (units != unit_style)) {
error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use", name, units, unit_style));
}
return fopen(filepath.c_str(), "r");
}
return nullptr;