StrucMapping.hh File Reference

#include <unordered_set>
#include <vector>
#include "casm/crystallography/SimpleStructure.hh"
#include "casm/crystallography/SimpleStructureTools.hh"
#include "casm/crystallography/StrucMapCalculatorInterface.hh"
#include "casm/crystallography/Superlattice.hh"
#include "casm/crystallography/SymType.hh"
#include "casm/external/Eigen/Core"
#include "casm/global/definitions.hh"
#include "casm/misc/CASM_Eigen_math.hh"
#include "casm/misc/CASM_math.hh"
#include "casm/misc/cloneable_ptr.hh"

Go to the source code of this file.

Classes
struct	CASM::xtal::LatticeNode
	Class describing the lattice-mapping portion of a particular mapping A general map for child_struc onto parent_struc may require forming a supercell of parent_struc (most commonly) and/or of child_struc. As such, the LatticeNode is specified in terms of superlattices of both parent_struc and child_struc, as well as deformation and rotation information sufficient to fully define the lattice map. More...
struct	CASM::xtal::AssignmentNode
	Structure to encode the solution of a constrained atomic assignmnet problem This describes the permutation, translation, and time-reversal of the atoms of a child structure to bring them into registration with the atoms of a parent structure (assuming periodic boundary conditions). Also records the constrained and unconstrained assignment costs. More...
struct	CASM::xtal::MappingNode
class	CASM::xtal::StrucMapper

Namespaces
	CASM
	Main CASM namespace.
	CASM::xtal
	CASM::xtal::StrucMapping

Typedefs
typedef std::vector< std::vector< Index > >	CASM::xtal::StrucMapping::PermuteOpVector

Functions
double	CASM::xtal::StrucMapping::big_inf ()
	Very large value used to denote invalid or impossible mapping. More...
double	CASM::xtal::StrucMapping::small_inf ()
	use as default value to initialize mapping costs. Does not indicate ivalidity More...
bool	CASM::xtal::StrucMapping::is_inf (double _val)
double	CASM::xtal::StrucMapping::atomic_cost_child (const MappingNode &mapped_result, Index Nsites)
	Calculate the basis cost function of a MappingNode as the normalized mean-square displacement of its atoms The displacement vectors are deformed to the CHILD structure's coordinate system before calculating. More...
double	CASM::xtal::StrucMapping::atomic_cost_parent (const MappingNode &mapped_result, Index Nsites)
	Calculate the basis cost function of a MappingNode as the normalized mean-square displacement of its atoms The displacement vectors are deformed to the PARENT structure's coordinate system before calculating. More...
double	CASM::xtal::StrucMapping::atomic_cost (const MappingNode &mapped_config, Index Nsites)
	Calculate the basis cost function of a MappingNode as the average of atomic_cost_child and atomic_cost_parent. More...
double	CASM::xtal::StrucMapping::atomic_cost (const MappingNode &basic_mapping_node, SymOpVector &factor_group, const std::vector< Eigen::PermutationMatrix< Eigen::Dynamic, Eigen::Dynamic, Index >> &permutation_group, Index Nsites)
	Calculate the symmetry breaking atomic cost of a MappingNode. More...
bool	CASM::xtal::less (LatticeNode const &A, LatticeNode const &B, double cost_tol)
	Compare two LatticeMap objects, based on their mapping cost first, followed by PrimGrid transformation matrices. More...
bool	CASM::xtal::identical (LatticeNode const &A, LatticeNode const &B, double cost_tol)
	returns true if cost values and parent/child supercell transformations are same for A and B More...
bool	CASM::xtal::identical (AssignmentNode const &A, AssignmentNode const &B)
	true if time_reversal and translation are identical More...
Eigen::Matrix3d const &	CASM::xtal::get_matrix (MappingNode const &_node)
	External accessor for isometry, to provide xtal::SymOp adaptability. More...
Eigen::Vector3d const &	CASM::xtal::get_translation (MappingNode const &_node)
	External accessor for translation, to provide xtal::SymOp adaptability. More...
bool	CASM::xtal::get_time_reversal (MappingNode const &_node)
	External accessor for time_reversal, to provide xtal::SymOp adaptability. More...