SimpleStructureTools.cc File Reference

#include "casm/clex/SimpleStructureTools.hh"
#include <string>
#include "casm/basis_set/DoFTraits.hh"
#include "casm/clex/Configuration.hh"
#include "casm/clex/Supercell.hh"
#include "casm/crystallography/Coordinate.hh"
#include "casm/crystallography/SimpleStructure.hh"
#include "casm/crystallography/SimpleStructureTools.hh"
#include "casm/crystallography/Structure.hh"

Go to the source code of this file.

Classes
class	CASM::clex_SimpleStructureTools_impl::TransformDirective

Namespaces
	CASM
	Main CASM namespace.
	CASM::clex_SimpleStructureTools_impl

Functions
void	CASM::clex_SimpleStructureTools_impl::_apply_dofs (xtal::SimpleStructure &_sstruc, ConfigDoF const &_config, xtal::BasicStructure const &_reference, std::vector< DoFKey > which_dofs)
	Imposes DoF values from ConfigDoF _config onto *this, using using any necessary information contained in _reference. More...
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::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...
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...