add units metadata check to legacy potential file reading method (37a09998) · Commits · 郑智淋 / lammps

src/force.cpp

+8 −2

Changes for src/force.cpp: 8 added lines, 2 removed lines.
Original line number	Diff line number	Diff line
		@@ -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;