Molecule.hh File Reference

#include <iostream>
#include <array>
#include "casm/casm_io/json_io/container.hh"
#include "casm/basis_set/DoF.hh"
#include "casm/crystallography/Coordinate.hh"
#include "casm/symmetry/SymOp.hh"

Go to the source code of this file.

Classes
singleton	CASM::OccupantDoF< T >
class	CASM::Specie
class	CASM::AtomPosition
class	CASM::Molecule

Namespaces
	CASM
	Main CASM namespace.

Typedefs
typedef OccupantDoF< Molecule >	CASM::MoleculeOccupant

Functions
bool	CASM::is_vacancy (const std::string &name)
	A vacancy is any Specie/Molecule with (name == "VA" || name == "va" || name == "Va") More...
jsonParser &	CASM::to_json (const Specie &specie, jsonParser &json)
void	CASM::from_json (Specie &specie, const jsonParser &json)
jsonParser &	CASM::to_json (const AtomPosition &apos, jsonParser &json)
void	CASM::from_json (AtomPosition &apos, const jsonParser &json)
Molecule	CASM::operator* (const SymOp &LHS, const Molecule &RHS)
Molecule	CASM::operator+ (const Coordinate &LHS, const Molecule &RHS)
Molecule	CASM::operator+ (const Molecule &LHS, const Coordinate &RHS)
Molecule	CASM::make_atom (std::string atom_name, const Lattice &lat)
	Return an atomic Molecule with specified name and Lattice. More...
Molecule	CASM::make_vacancy (const Lattice &lat)
	Return an vacancy Molecule with specified Lattice. More...
bool	CASM::is_molecule_name (const Molecule &mol, std::string name)
	Return true if Molecule name matches 'name', including Va checks. More...
jsonParser &	CASM::to_json (const Molecule &mol, jsonParser &json)
void	CASM::from_json (Molecule &mol, const jsonParser &json)