Add convenience functions to PotentialFileReader (34ff7aa1) · Commits · 郑智淋 / lammps

src/potential_file_reader.cpp

+54 −0

Original line number	Diff line number	Diff line
		@@ -51,6 +51,10 @@ PotentialFileReader::~PotentialFileReader() {
		delete reader;
		}

		void PotentialFileReader::ignore_comments(bool value) {
		reader->ignore_comments = value;
		}

		void PotentialFileReader::skip_line() {
		try {
		reader->skip_line();
		@@ -76,6 +80,56 @@ void PotentialFileReader::next_dvector(int n, double * list) {
		}
		}

		double PotentialFileReader::next_double() {
		try {
		char * line = reader->next_line(1);
		return ValueTokenizer(line).next_double();
		} catch (FileReaderException & e) {
		error->one(FLERR, e.what());
		}
		return 0.0;
		}

		int PotentialFileReader::next_int() {
		try {
		char * line = reader->next_line(1);
		return ValueTokenizer(line).next_int();
		} catch (FileReaderException & e) {
		error->one(FLERR, e.what());
		}
		return 0;
		}

		tagint PotentialFileReader::next_tagint() {
		try {
		char * line = reader->next_line(1);
		return ValueTokenizer(line).next_tagint();
		} catch (FileReaderException & e) {
		error->one(FLERR, e.what());
		}
		return 0;
		}

		bigint PotentialFileReader::next_bigint() {
		try {
		char * line = reader->next_line(1);
		return ValueTokenizer(line).next_bigint();
		} catch (FileReaderException & e) {
		error->one(FLERR, e.what());
		}
		return 0;
		}

		std::string PotentialFileReader::next_string() {
		try {
		char * line = reader->next_line(1);
		return ValueTokenizer(line).next_string();
		} catch (FileReaderException & e) {
		error->one(FLERR, e.what());
		}
		return "";
		}

		/* ----------------------------------------------------------------------
		open a potential file as specified by name
		if fails, search in dir specified by env variable LAMMPS_POTENTIALS

src/potential_file_reader.h

+9 −0

Original line number	Diff line number	Diff line
		@@ -38,9 +38,18 @@ namespace LAMMPS_NS
		PotentialFileReader(class LAMMPS *lmp, const std::string &filename, const std::string &potential_name);
		virtual ~PotentialFileReader();

		void ignore_comments(bool value);

		void skip_line();
		char * next_line(int nparams = 0);
		void next_dvector(int n, double * list);

		// convenience functions
		double next_double();
		int next_int();
		tagint next_tagint();
		bigint next_bigint();
		std::string next_string();
		};

		} // namespace LAMMPS_NS

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