Detailed Description

Specifies the lattice and basis of a crystal.

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

class	CASM::Structure
	Structure specifies the lattice and atomic basis of a crystal. More...

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)

Function Documentation

◆ all_dof_types()

std::vector< DoFKey > CASM::xtal::all_dof_types ( BasicStructure const & _struc )

Definition at line 497 of file BasicStructure.cc.

◆ all_local_dof_types()

std::vector< DoFKey > CASM::xtal::all_local_dof_types ( BasicStructure const & _struc )

Definition at line 468 of file BasicStructure.cc.

◆ allowed_molecule_names()

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.

Definition at line 456 of file BasicStructure.cc.

◆ allowed_molecule_unique_names()

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.

Returns an std::vector of each possible Molecule in this Structure.

Definition at line 423 of file BasicStructure.cc.

◆ continuous_local_dof_types()

std::vector< DoFKey > CASM::xtal::continuous_local_dof_types ( BasicStructure const & _struc )

Definition at line 481 of file BasicStructure.cc.

◆ get_strain_dof_key()

DoFKey CASM::xtal::get_strain_dof_key ( xtal::BasicStructure const & structure )

Definition at line 537 of file BasicStructure.cc.

◆ get_strain_metric()

DoFKey CASM::xtal::get_strain_metric ( DoFKey strain_dof_key )

Definition at line 549 of file BasicStructure.cc.

◆ global_dof_dims()

std::map< DoFKey, Index > CASM::xtal::global_dof_dims ( BasicStructure const & _struc )

Definition at line 514 of file BasicStructure.cc.

◆ global_dof_types()

std::vector< DoFKey > CASM::xtal::global_dof_types ( BasicStructure const & _struc )

Definition at line 491 of file BasicStructure.cc.

◆ has_strain_dof()

bool CASM::xtal::has_strain_dof ( xtal::BasicStructure const & structure )

Definition at line 529 of file BasicStructure.cc.

◆ local_dof_dim()

Index CASM::xtal::local_dof_dim	(	DoFKey const &	_name,
		BasicStructure const &	_struc
	)

Definition at line 521 of file BasicStructure.cc.

◆ local_dof_dims()

std::map< DoFKey, Index > CASM::xtal::local_dof_dims ( BasicStructure const & _struc )

Definition at line 506 of file BasicStructure.cc.

◆ struc_molecule()

std::vector< Molecule > CASM::xtal::struc_molecule ( BasicStructure const & _struc )

Returns an Array of each possible Molecule in this Structure.

Returns an std::vector of each possible Molecule in this Structure.

Definition at line 388 of file BasicStructure.cc.

◆ struc_molecule_name()

std::vector< std::string > CASM::xtal::struc_molecule_name ( BasicStructure const & _struc )

Returns an Array of each possible Molecule in this Structure.

Returns an std::vector of each possible Molecule in this Structure.

Definition at line 408 of file BasicStructure.cc.

◆ struc_species()

std::vector< std::string > CASM::xtal::struc_species ( BasicStructure const & _struc )

Returns an Array of each possible AtomSpecie in this Structure.

Returns an std::vector of each possible Specie in this Structure.

Definition at line 369 of file BasicStructure.cc.

◆ symop_site_map() [1/4]

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.

Definition at line 139 of file BasicStructure.hh.

◆ symop_site_map() [2/4]

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.

Definition at line 151 of file BasicStructure.hh.

◆ symop_site_map() [3/4]

std::vector< UnitCellCoord > CASM::xtal::symop_site_map	(	SymOp const &	_op,
		BasicStructure const &	_struc
	)

To which site a SymOp transforms each basis site.

To which site a SymOp transforms each basis site

The resulting value satisifies, for all b:

double _tol = _struc.lattice().tol();

result[b] == UnitCellCoord::from_coordinate(_op * _struc.basis()[b], _tol)

CASM::xtal::UnitCellCoord::from_coordinate

static UnitCellCoord from_coordinate(const PrimType &, const Coordinate &coord, double tol)

Definition: UnitCellCoord.cc:54

Definition at line 340 of file BasicStructure.cc.

◆ symop_site_map() [4/4]

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.

To which site a SymOp transforms each basis site

The resulting value satisifies, for all b:

result[b] == UnitCellCoord::from_coordinate(_op * _struc.basis()[b], _tol)

Definition at line 353 of file BasicStructure.cc.

Detailed Description

Classes

Functions

Function Documentation

◆ all_dof_types()

◆ all_local_dof_types()

◆ allowed_molecule_names()

◆ allowed_molecule_unique_names()

◆ continuous_local_dof_types()

◆ get_strain_dof_key()

◆ get_strain_metric()

◆ global_dof_dims()

◆ global_dof_types()

◆ has_strain_dof()

◆ local_dof_dim()

◆ local_dof_dims()

◆ struc_molecule()

◆ struc_molecule_name()

◆ struc_species()

◆ symop_site_map() [1/4]

◆ symop_site_map() [2/4]

◆ symop_site_map() [3/4]

◆ symop_site_map() [4/4]