SimpleStructureTools.hh File Reference

#include <set>
#include <string>
#include <vector>
#include "casm/crystallography/DoFDecl.hh"
#include "casm/crystallography/SymType.hh"
#include "casm/external/Eigen/Dense"
#include "casm/global/definitions.hh"

Go to the source code of this file.

Namespaces
	CASM
	Main CASM namespace.
	CASM::xtal
	CASM::xtal::SimpleStructureTools

Functions
SimpleStructure	CASM::xtal::make_superstructure (Eigen::Ref< const Eigen::Matrix3i > const &_T, SimpleStructure const &_sstruc)
std::vector< Index >	CASM::xtal::superstructure_basis_idx (Eigen::Ref< const Eigen::Matrix3i > const &_T, SimpleStructure const &_sstruc)
	Constructs a vector containing the basis index of the ith site in the supercell. More...
SimpleStructure	CASM::xtal::make_simple_structure (BasicStructure const &_struc)
	Construct from decorated structure. More...
std::vector< std::set< Index > >	CASM::xtal::atom_site_compatibility (SimpleStructure const &sstruc, BasicStructure const &_prim)
	Determine which sites of a BasicStructure can host each atom of a SimpleStructure result[i] is set of site indices in. More...
std::vector< std::set< Index > >	CASM::xtal::mol_site_compatibility (SimpleStructure const &sstruc, BasicStructure const &_prim)
	Determine which sites of a BasicStructure can host each molecule of a SimpleStructure result[i] is set of site indices in. More...
void	CASM::xtal::_atomize (SimpleStructure &_sstruc, Eigen::Ref< const Eigen::VectorXi > const &_mol_occ, BasicStructure const &_reference)
	use information in _reference to initialize atom_info from mol_info More...
BasicStructure	CASM::xtal::make_basic_structure (SimpleStructure const &_sstruc, std::vector< DoFKey > const &_all_dofs, SimpleStructureTools::SpeciesMode mode, std::vector< std::vector< Molecule >> _allowed_occupants={})
	Construct BasicStructure from SimpleStructure. More...
std::vector< Eigen::MatrixXd >	CASM::xtal::generate_invariant_shuffle_modes (const std::vector< xtal::SymOp > &factor_group, const std::vector< Eigen::PermutationMatrix< Eigen::Dynamic, Eigen::Dynamic, Index >> &permute_group)