cif_io.h

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#ifndef MODULE_IO_CIF_IO_H
#define MODULE_IO_CIF_IO_H
#include "source_cell/unitcell.h"
#include <string>
#include <vector>
#include <map>
 
namespace ModuleIO
{
    class CifParser
    {
        public:
            CifParser() = delete; // I cannot see any necessity to have a default constructor
            CifParser(const std::string& fcif); // read the cif file and store the information
            ~CifParser() {} // actually do not need to do anything explicitly
 
            static void write(const std::string& fcif,
                              const double* abc_angles,
                              const int natom,
                              const std::string* atom_site_labels, // the one without numbers
                              const double* atom_site_fract_coords,
                              const std::string& title = "# generated by ABACUS",
                              const std::string& data_tag = "data_?",
                              const int rank = 0,
                              const double* atom_site_occups = nullptr, // may be this will be useful after impementation of VCA?
                              const std::string& cell_formula_units_z = "1");
            static void write(const std::string& fcif,
                              const std::vector<double>& abc_angles,
                              const std::vector<std::string>& atom_site_labels, // the one without numbers
                              const std::vector<double>& atom_site_fract_coords,
                              const std::string& title = "# generated by ABACUS",
                              const std::string& data_tag = "data_?",
                              const int rank = 0,
                              const std::vector<double>& atom_site_occups = {}, // may be this will be useful after impementation of VCA?
                              const std::string& cell_formula_units_z = "1");
            // the version with both spacegroup symmetry and point group symmetry ready
            // not for now, because it is too complicated. However it is a walk-around
            // way to fix issue #4998
            // static void write();
 
            static void write(const std::string& fcif,
                              const UnitCell& ucell,
                              const std::string& title = "# generated by ABACUS",
                              const std::string& data_tag = "data_?",
                              const int rank = 0);
            static void read(const std::string& fcif,
                             std::map<std::string, std::vector<std::string>>& out,
                             const int rank = 0);
 
            std::vector<std::string> get(const std::string& key);
 
        private:
            // interface to ABACUS UnitCell impl.
            static void _unpack_ucell(const UnitCell& ucell,    // because ucell is too heavy...
                                      std::vector<double>& veca,
                                      std::vector<double>& vecb,
                                      std::vector<double>& vecc,
                                      int& natom,
                                      std::vector<std::string>& atom_site_labels,
                                      std::vector<double>& atom_site_fract_coords);
 
            // stores the information of the cif file
            std::map<std::string, std::vector<std::string>> raw_;
    };
} // namespace ModuleIO
#endif // MODULE_IO_CIF_IO_H