read_atoms_helper.h

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#ifndef READ_ATOMS_HELPER_H
#define READ_ATOMS_HELPER_H
 
#include <fstream>
#include <string>
#include "unitcell.h"
#include "source_base/vector3.h"
#include "source_base/matrix3.h"
 
namespace unitcell {
 
bool validate_coordinate_system(const std::string& Coordinate,
                                std::ofstream& ofs_warning);
 
void allocate_atom_properties(Atom& atom, int na, double mass);
 
void set_atom_movement_flags(Atom& atom, int ia,
                            const ModuleBase::Vector3<int>& mv);
 
void autoset_magnetization(UnitCell& ucell, int nspin,
                          std::ofstream& ofs_running);
 
bool finalize_atom_positions(UnitCell& ucell,
                            std::ofstream& ofs_running,
                            std::ofstream& ofs_warning);
 
ModuleBase::Vector3<double> calculate_lattice_center(
    const ModuleBase::Matrix3& latvec,
    const std::string& center_mode);
 
void transform_atom_coordinates(Atom& atom, int ia,
                               const std::string& Coordinate,
                               const ModuleBase::Vector3<double>& v,
                               const ModuleBase::Matrix3& latvec,
                               double lat0,
                               ModuleBase::Vector3<double>& latcenter);
 
void process_magnetization(Atom& atom, int it, int ia,
                          int nspin, bool input_vec_mag,
                          bool input_angle_mag,
                          std::ofstream& ofs_running);
 
bool parse_atom_properties(std::ifstream& ifpos,
                          Atom& atom, int ia,
                          ModuleBase::Vector3<int>& mv,
                          bool& input_vec_mag,
                          bool& input_angle_mag,
                          bool& set_element_mag_zero);
 
bool read_atom_type_header(int it, UnitCell& ucell,
                          std::ifstream& ifpos,
                          std::ofstream& ofs_running,
                          std::ofstream& ofs_warning,
                          bool& set_element_mag_zero);
 
} // namespace unitcell
 
#endif // READ_ATOMS_HELPER_H