forked from lijiext/lammps
add utils::open_potential() function to utils namespace
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7413dc783e
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05ff352021
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@ -921,6 +921,62 @@ double utils::get_conversion_factor(const int property, const int conversion)
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return 0.0;
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return 0.0;
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}
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}
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/* ----------------------------------------------------------------------
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open a potential file as specified by name
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if fails, search in dir specified by env variable LAMMPS_POTENTIALS
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------------------------------------------------------------------------- */
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FILE *utils::open_potential(const char *name, LAMMPS *lmp, int *auto_convert)
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{
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auto error = lmp->error;
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auto me = lmp->comm->me;
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std::string filepath = get_potential_file_path(name);
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if(!filepath.empty()) {
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std::string unit_style = lmp->update->unit_style;
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std::string date = get_potential_date(filepath, "potential");
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std::string units = get_potential_units(filepath, "potential");
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if(!date.empty() && (me == 0)) {
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logmesg(lmp, fmt::format("Reading potential file {} "
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"with DATE: {}\n", name, date));
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}
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if (auto_convert == nullptr) {
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if (!units.empty() && (units != unit_style) && (me == 0)) {
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error->one(FLERR, fmt::format("Potential file {} requires {} units "
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"but {} units are in use", name, units,
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unit_style));
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return nullptr;
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}
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} else {
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if (units.empty() || units == unit_style) {
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*auto_convert = NOCONVERT;
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} else {
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if ((units == "metal") && (unit_style == "real")
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&& (*auto_convert & METAL2REAL)) {
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*auto_convert = METAL2REAL;
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} else if ((units == "real") && (unit_style == "metal")
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&& (*auto_convert & REAL2METAL)) {
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*auto_convert = REAL2METAL;
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} else {
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error->one(FLERR, fmt::format("Potential file {} requires {} units "
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"but {} units are in use", name,
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units, unit_style));
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return nullptr;
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}
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}
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if ((*auto_convert != NOCONVERT) && (me == 0))
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error->warning(FLERR, fmt::format("Converting potential file in "
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"{} units to {} units",
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units, unit_style));
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}
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return fopen(filepath.c_str(), "r");
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}
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return nullptr;
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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convert a timespec ([[HH:]MM:]SS) to seconds
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convert a timespec ([[HH:]MM:]SS) to seconds
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the strings "off" and "unlimited" result in -1.0;
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the strings "off" and "unlimited" result in -1.0;
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18
src/utils.h
18
src/utils.h
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@ -367,6 +367,24 @@ and *nhi* according to the following five cases:
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*/
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*/
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double get_conversion_factor(const int property, const int conversion);
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double get_conversion_factor(const int property, const int conversion);
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/** Open a potential file as specified by *name*
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*
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\verbatim embed:rst
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If opening the file fails, it will search for it in the folder(s)
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pointed to by the environment variable LAMMPS_POTENTIALS.
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If the potential file has a ``UNITS`` tag in the first line, its
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value is compared to the current :doc:`unit style <units>` setting.
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\endverbatim
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*
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* \param name file- or pathname of the potential file
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* \param lmp pointer to top-level LAMMPS class instance
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* \param auto_convert pointer to automatic unit conversion bitmask
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* \return FILE pointer of the opened potential file or NULL
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*/
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FILE *open_potential(const char *name, LAMMPS *lmp,
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int *auto_convert=nullptr);
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/** Convert a time string to seconds
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/** Convert a time string to seconds
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*
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*
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* The strings "off" and "unlimited" result in -1
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* The strings "off" and "unlimited" result in -1
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