SimpleStructureTools.hh File Reference

#include <set>
#include <vector>
#include "casm/crystallography/DoFDecl.hh"
#include "casm/global/definitions.hh"

Go to the source code of this file.

Namespaces
	CASM
	Main CASM namespace.
	CASM::xtal

Functions
xtal::SimpleStructure	CASM::make_simple_structure (Supercell const &_scel, ConfigDoF const &_dof, std::vector< DoFKey > const &_which_dofs={})
	Construct from ConfigDoF _dof belonging to provided Supercell _scel. More...
xtal::SimpleStructure	CASM::make_simple_structure (Configuration const &_config, std::vector< DoFKey > const &_which_dofs={}, bool relaxed=false)
	Construct SimpleStructure from Configuration. More...
xtal::SimpleStructure	CASM::make_simple_structure (Supercell const &_scel, ConfigDoF const &_dof, MappedProperties const &_props, std::vector< DoFKey > const &_which_dofs={}, bool relaxed=false)
	Construct from ConfigDoF _dof belonging to provided Supercell _scel and using calculated properties. More...
std::vector< std::set< Index > >	CASM::atom_site_compatibility (xtal::SimpleStructure const &sstruc, Configuration const &_config)
	Determine which sites of a Configuration can host each atom of a SimpleStructure result[i] is set of site indices in. More...
std::vector< std::set< Index > >	CASM::mol_site_compatibility (xtal::SimpleStructure const &sstruc, Configuration const &_config)
	Determine which sites of a Configuration can host each molecule of a SimpleStructure result[i] is set of site indices in. More...