extend PotentialFileReader class to check for a UNITS: tag and error out if it... (2e844971) · Commits · 郑智淋 / lammps

src/potential_file_reader.cpp

+12 −4

Original line number	Diff line number	Diff line
		@@ -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);
		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()) {
		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;