add utils::open_potential() function to utils namespace (05ff3520) · Commits · 郑智淋 / lammps

src/utils.cpp

+56 −0

Original line number	Diff line number	Diff line
		@@ -921,6 +921,62 @@ double utils::get_conversion_factor(const int property, const int conversion)
		return 0.0;
		}

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

		FILE utils::open_potential(const char name, LAMMPS lmp, int auto_convert)
		{
		auto error = lmp->error;
		auto me = lmp->comm->me;

		std::string filepath = get_potential_file_path(name);

		if(!filepath.empty()) {
		std::string unit_style = lmp->update->unit_style;
		std::string date = get_potential_date(filepath, "potential");
		std::string units = get_potential_units(filepath, "potential");

		if(!date.empty() && (me == 0)) {
		logmesg(lmp, fmt::format("Reading potential file {} "
		"with DATE: {}\n", name, date));
		}

		if (auto_convert == nullptr) {
		if (!units.empty() && (units != unit_style) && (me == 0)) {
		error->one(FLERR, fmt::format("Potential file {} requires {} units "
		"but {} units are in use", name, units,
		unit_style));
		return nullptr;
		}
		} else {
		if (units.empty() \|\| units == unit_style) {
		*auto_convert = NOCONVERT;
		} else {
		if ((units == "metal") && (unit_style == "real")
		&& (*auto_convert & METAL2REAL)) {
		*auto_convert = METAL2REAL;
		} else if ((units == "real") && (unit_style == "metal")
		&& (*auto_convert & REAL2METAL)) {
		*auto_convert = REAL2METAL;
		} else {
		error->one(FLERR, fmt::format("Potential file {} requires {} units "
		"but {} units are in use", name,
		units, unit_style));
		return nullptr;
		}
		}
		if ((*auto_convert != NOCONVERT) && (me == 0))
		error->warning(FLERR, fmt::format("Converting potential file in "
		"{} units to {} units",
		units, unit_style));
		}
		return fopen(filepath.c_str(), "r");
		}
		return nullptr;
		}

		/* ----------------------------------------------------------------------
		convert a timespec ([[HH:]MM:]SS) to seconds
		the strings "off" and "unlimited" result in -1.0;

src/utils.h

+18 −0

Original line number	Diff line number	Diff line
		@@ -367,6 +367,24 @@ and nhi according to the following five cases:
		*/
		double get_conversion_factor(const int property, const int conversion);

		/** Open a potential file as specified by name
		*
		\verbatim embed:rst
		If opening the file fails, it will search for it in the folder(s)
		pointed to by the environment variable LAMMPS_POTENTIALS.

		If the potential file has a ``UNITS`` tag in the first line, its
		value is compared to the current :doc:`unit style <units>` setting.
		\endverbatim
		*
		* \param name file- or pathname of the potential file
		* \param lmp pointer to top-level LAMMPS class instance
		* \param auto_convert pointer to automatic unit conversion bitmask
		* \return FILE pointer of the opened potential file or NULL
		*/
		FILE open_potential(const char name, LAMMPS *lmp,
		int *auto_convert=nullptr);

		/** Convert a time string to seconds
		*
		* The strings "off" and "unlimited" result in -1

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