add utility function to get the units tag value from a potential file (04811848) · Commits · 郑智淋 / lammps

src/utils.cpp

+26 −1

Original line number	Diff line number	Diff line
		@@ -539,7 +539,7 @@ std::string utils::get_potential_file_path(const std::string& path) {

		/* ----------------------------------------------------------------------
		read first line of potential file
		if has DATE field, print following word
		if it has a DATE field, return the following word
		------------------------------------------------------------------------- */

		std::string utils::get_potential_date(const std::string & path, const std::string & potential_name) {
		@@ -562,6 +562,31 @@ std::string utils::get_potential_date(const std::string & path, const std::strin
		return "";
		}

		/* ----------------------------------------------------------------------
		read first line of potential file
		if it has UNITS field, return following word
		------------------------------------------------------------------------- */

		std::string utils::get_potential_units(const std::string & path, const std::string & potential_name) {
		TextFileReader reader(path, potential_name);
		reader.ignore_comments = false;
		char * line = nullptr;

		while ((line = reader.next_line())) {
		ValueTokenizer values(line);
		while (values.has_next()) {
		std::string word = values.next_string();
		if (word == "UNITS:") {
		if (values.has_next()) {
		std::string units = values.next_string();
		return units;
		}
		}
		}
		}
		return "";
		}

		/* ------------------------------------------------------------------ */

		extern "C" {

src/utils.h

+8 −1

Original line number	Diff line number	Diff line
		@@ -142,7 +142,6 @@ namespace LAMMPS_NS {
		tagint tnumeric(const char file, int line, const char str,
		bool do_abort, LAMMPS *lmp);


		/**
		* \brief Trim anything from '#' onward
		* \param line string that should be trimmed
		@@ -233,6 +232,14 @@ namespace LAMMPS_NS {
		* \return DATE field if present
		*/
		std::string get_potential_date(const std::string & path, const std::string & potential_name);

		/**
		* \brief Read potential file and return UNITS field if it is present
		* \param path file path
		* \param potential_name name of potential that is being read
		* \return UNITS field if present
		*/
		std::string get_potential_units(const std::string & path, const std::string & potential_name);
		}
		}

unittest/utils/test_utils.cpp

+19 −7

Original line number	Diff line number	Diff line
		@@ -239,22 +239,34 @@ TEST(Utils, getsyserror) {

		TEST(Utils, potential_file) {
		FILE *fp;
		fp = fopen("ctest.txt","w");
		fp = fopen("ctest1.txt","w");
		ASSERT_NE(fp,nullptr);
		fputs("# DATE: 2020-02-20 CONTRIBUTOR: Nessuno\n",fp);
		fputs("# DATE: 2020-02-20 CONTRIBUTOR: Nessuno UNITS: real\n",fp);
		fclose(fp);
		fp = fopen("ctest2.txt","w");
		ASSERT_NE(fp,nullptr);
		fputs("# CONTRIBUTOR: Pippo\n",fp);
		fclose(fp);

		ASSERT_TRUE(utils::file_is_readable("ctest1.txt"));
		ASSERT_TRUE(utils::file_is_readable("ctest2.txt"));
		ASSERT_FALSE(utils::file_is_readable("no_such_file.txt"));

		EXPECT_TRUE(utils::file_is_readable("ctest.txt"));
		EXPECT_FALSE(utils::file_is_readable("no_such_file.txt"));
		ASSERT_THAT(utils::get_potential_file_path("ctest1.txt"),Eq("ctest1.txt"));
		ASSERT_THAT(utils::get_potential_file_path("no_such_file.txt"),Eq(""));

		EXPECT_THAT(utils::get_potential_file_path("ctest.txt"),Eq("ctest.txt"));
		const char *folder = getenv("LAMMPS_POTENTIALS");
		if (folder != nullptr) {
		std::string path=utils::path_join(folder,"Cu_u3.eam");
		EXPECT_THAT(utils::get_potential_file_path("Cu_u3.eam"),Eq(path));
		EXPECT_THAT(utils::get_potential_units(path,"EAM"),Eq("metal"));
		}

		EXPECT_THAT(utils::get_potential_date("ctest.txt","Test"),Eq("2020-02-20"));
		ASSERT_THAT(utils::get_potential_date("ctest1.txt","Test"),Eq("2020-02-20"));
		ASSERT_THAT(utils::get_potential_units("ctest1.txt","Test"),Eq("real"));
		ASSERT_THAT(utils::get_potential_date("ctest2.txt","Test"),Eq(""));
		ASSERT_THAT(utils::get_potential_units("ctest2.txt","Test"),Eq(""));

		remove("ctest.txt");
		remove("ctest1.txt");
		remove("ctest2.txt");
		}

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