BasicStructure.hh File Reference

#include <cmath>
#include <cstdlib>
#include <iostream>
#include <istream>
#include <string>
#include <vector>
#include "casm/crystallography/Adapter.hh"
#include "casm/crystallography/DoFDecl.hh"
#include "casm/crystallography/DoFSet.hh"
#include "casm/crystallography/Lattice.hh"
#include "casm/crystallography/Site.hh"
#include "casm/global/enum.hh"

Go to the source code of this file.

Classes
class	CASM::xtal::BasicStructure
	BasicStructure specifies the lattice and atomic basis of a crystal. More...

Namespaces
	CASM
	Main CASM namespace.
	CASM::xtal

Functions
std::vector< UnitCellCoord >	CASM::xtal::symop_site_map (SymOp const &_op, BasicStructure const &_struc)
	To which site a SymOp transforms each basis site. More...
template<typename ExternSymOp >
std::vector< UnitCellCoord >	CASM::xtal::symop_site_map (ExternSymOp const &_op, BasicStructure const &_struc)
	To which site a SymOp transforms each basis site. More...
std::vector< UnitCellCoord >	CASM::xtal::symop_site_map (SymOp const &_op, BasicStructure const &_struc, double _tol)
	To which site a SymOp transforms each basis site. More...
template<typename ExternSymOp >
std::vector< UnitCellCoord >	CASM::xtal::symop_site_map (ExternSymOp const &_op, BasicStructure const &_struc, double _tol)
	To which site a SymOp transforms each basis site. More...
std::vector< Molecule >	CASM::xtal::struc_molecule (BasicStructure const &_struc)
	Returns an Array of each possible Molecule in this Structure. More...
std::vector< std::string >	CASM::xtal::struc_species (BasicStructure const &_struc)
	Returns an Array of each possible AtomSpecie in this Structure. More...
std::vector< std::string >	CASM::xtal::struc_molecule_name (BasicStructure const &_struc)
	Returns an Array of each possible Molecule in this Structure. More...
std::vector< std::vector< std::string > >	CASM::xtal::allowed_molecule_unique_names (BasicStructure const &_struc)
	Returns an Array of each possible Molecule in this Structure. More...
std::vector< std::vector< std::string > >	CASM::xtal::allowed_molecule_names (BasicStructure const &_struc)
	Returns a vector with a list of allowed molecule names at each site. More...
std::vector< DoFKey >	CASM::xtal::all_local_dof_types (BasicStructure const &_struc)
std::vector< DoFKey >	CASM::xtal::continuous_local_dof_types (BasicStructure const &_struc)
std::vector< DoFKey >	CASM::xtal::global_dof_types (BasicStructure const &_struc)
std::vector< DoFKey >	CASM::xtal::all_dof_types (BasicStructure const &_struc)
std::map< DoFKey, Index >	CASM::xtal::local_dof_dims (BasicStructure const &_struc)
std::map< DoFKey, Index >	CASM::xtal::global_dof_dims (BasicStructure const &_struc)
Index	CASM::xtal::local_dof_dim (DoFKey const &_name, BasicStructure const &_struc)
bool	CASM::xtal::has_strain_dof (BasicStructure const &structure)
DoFKey	CASM::xtal::get_strain_dof_key (BasicStructure const &structure)
std::string	CASM::xtal::get_strain_metric (DoFKey strain_dof_key)