VaspIO.hh

Go to the documentation of this file.

#ifndef CASM_crystallography_io_VaspIO
#define CASM_crystallography_io_VaspIO
 
#include "casm/crystallography/SimpleStructure.hh"
#include "casm/global/definitions.hh"
#include "casm/global/enum.hh"
 
namespace CASM {
 
class Log;
 
namespace VaspIO {
 
 
class PrintPOSCAR {
 public:
  using AtomName = std::string;
 
  using SpeciesMode = xtal::SimpleStructure::SpeciesMode;
 
  PrintPOSCAR(xtal::SimpleStructure _struc, std::string _title = "",
              SpeciesMode _mode = SpeciesMode::ATOM);
 
  void set_title(std::string title) { m_title = title; }
 
  void set_scale(double s) { m_scale = s; }
 
  void set_direct() { m_coord_mode = FRAC; }
 
  void set_frac() { m_coord_mode = FRAC; }
 
  void set_cart() { m_coord_mode = CART; }
 
  void set_coord_mode(COORD_TYPE mode) { m_coord_mode = mode; }
 
  void set_selective_dynamics_off() { m_sel_dynamics = false; }
 
  void set_selective_dynamics_on() { m_sel_dynamics = true; }
 
  void set_atom_names_off() { m_atom_names = false; }
 
  void set_atom_names_on() { m_atom_names = true; }
 
  void set_append_atom_names_off() { m_append_atom_names = false; }
 
  void set_append_atom_names_on() { m_append_atom_names = false; }
 
  std::set<std::string> &ignore() { return m_ignore; }
 
  const std::set<std::string> &ignore() const { return m_ignore; }
 
  void sort();
 
  void print(std::ostream &sout) const;
 
  void print(Log &sout) const;
 
 private:
  std::string m_title;
  SpeciesMode m_species_mode;
 
  xtal::SimpleStructure m_struc;
  std::vector<Index> m_permute;
 
  double m_scale;
  COORD_TYPE m_coord_mode;
  bool m_atom_names;
  bool m_sel_dynamics;
  bool m_append_atom_names;
 
  std::set<std::string> m_ignore;
};
 
}  // namespace VaspIO
}  // namespace CASM
 
#endif