#include <ConfigMapping.hh>

Detailed Description

Data structure holding results of ConfigMapper algorithm.

Definition at line 166 of file ConfigMapping.hh.

Classes
struct	Individual

Public Types
enum class	HintStatus { None , Derivative , Equivalent , Identical , NewOcc , NewScel }

Public Member Functions
	ConfigMapperResult ()

bool	success () const

Index	n_optimal (double tol=TOL) const

Public Attributes
SimpleStructure	structure

std::map< MappingNode, Individual >	maps
	The configurations that the input structure mapped onto. More...

std::string	fail_msg
	Failure message if could not map to prim. More...

Member Enumeration Documentation

◆ HintStatus

enum CASM::ConfigMapperResult::HintStatus

strong

Specify degree to which the hinted configuration matches the imported structure: None : unspecified/unknown Derivate : same occupation, but other DoFs are different Equivalent : same occupation and DoFs, but related to Hint by a SymOp of the ideal crystal Identical : Exact same occupation and DoFs NewOcc : Occupation has no relation to Hint (no statement about other DoFs, but they should be presumed different) NewScel : Mapped configuration corresponds to different supercell than Hint

Enumerator
None
Derivative
Equivalent
Identical
NewOcc
NewScel

Definition at line 176 of file ConfigMapping.hh.

Constructor & Destructor Documentation

◆ ConfigMapperResult()

CASM::ConfigMapperResult::ConfigMapperResult ( )

inline

Definition at line 222 of file ConfigMapping.hh.

Member Function Documentation

◆ n_optimal()

Index CASM::ConfigMapperResult::n_optimal ( double tol = TOL ) const

Definition at line 131 of file ConfigMapping.cc.

◆ success()

bool CASM::ConfigMapperResult::success ( ) const

inline

Definition at line 224 of file ConfigMapping.hh.

Member Data Documentation

◆ fail_msg

std::string CASM::ConfigMapperResult::fail_msg

Failure message if could not map to prim.

Definition at line 236 of file ConfigMapping.hh.

◆ maps

std::map<MappingNode, Individual> CASM::ConfigMapperResult::maps

The configurations that the input structure mapped onto.

Definition at line 233 of file ConfigMapping.hh.

◆ structure

SimpleStructure CASM::ConfigMapperResult::structure

Mapped structure, before applying lattice similarity and/or rotation to input structure.

Definition at line 230 of file ConfigMapping.hh.

The documentation for this struct was generated from the following files:

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clex/ConfigMapping.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/clex/ConfigMapping.cc