CASM  1.1.0
A Clusters Approach to Statistical Mechanics
Public Member Functions | Public Attributes | List of all members
CASM::ConfigMapping::Settings Struct Reference

#include <ConfigMapping.hh>

Detailed Description

Struct with optional parameters for Config Mapping Specifies default parameters for all values, in order to simplify parsing from JSON.

Definition at line 42 of file ConfigMapping.hh.

Public Member Functions

 Settings (double _lattice_weight=0.5, bool _ideal=false, bool _strict=false, bool _robust=false, bool _primitive_only=false, bool _fix_volume=false, bool _fix_lattice=false, Index _k_best=1, std::vector< std::string > _forced_lattices={}, std::string _filter="", double _cost_tol=CASM::TOL, double _min_va_frac=0., double _max_va_frac=0.5, double _max_vol_change=0.3)
 
int options () const
 
void set_default ()
 

Public Attributes

double lattice_weight
 
bool ideal
 
bool strict
 
bool robust
 
bool primitive_only
 
bool fix_volume
 
bool fix_lattice
 
Index k_best
 
std::vector< std::string > forced_lattices
 
std::string filter
 
double cost_tol
 Tolerance used to determine if two mappings have identical cost. More...
 
double min_va_frac
 
double max_va_frac
 
double max_vol_change
 

Constructor & Destructor Documentation

◆ Settings()

CASM::ConfigMapping::Settings::Settings ( double  _lattice_weight = 0.5,
bool  _ideal = false,
bool  _strict = false,
bool  _robust = false,
bool  _primitive_only = false,
bool  _fix_volume = false,
bool  _fix_lattice = false,
Index  _k_best = 1,
std::vector< std::string >  _forced_lattices = {},
std::string  _filter = "",
double  _cost_tol = CASM::TOL,
double  _min_va_frac = 0.,
double  _max_va_frac = 0.5,
double  _max_vol_change = 0.3 
)
inline

Definition at line 43 of file ConfigMapping.hh.

Member Function Documentation

◆ options()

int CASM::ConfigMapping::Settings::options ( ) const
inline

Definition at line 66 of file ConfigMapping.hh.

◆ set_default()

void CASM::ConfigMapping::Settings::set_default ( )
inline

Definition at line 72 of file ConfigMapping.hh.

Member Data Documentation

◆ cost_tol

double CASM::ConfigMapping::Settings::cost_tol

Tolerance used to determine if two mappings have identical cost.

Definition at line 118 of file ConfigMapping.hh.

◆ filter

std::string CASM::ConfigMapping::Settings::filter

casm-query expression used to filter list of potential supercells of parent structure to search over

Definition at line 115 of file ConfigMapping.hh.

◆ fix_lattice

bool CASM::ConfigMapping::Settings::fix_lattice

If true, search for potential mappings will be constrained to the exact supercell of the starting config (update operations only)

Definition at line 103 of file ConfigMapping.hh.

◆ fix_volume

bool CASM::ConfigMapping::Settings::fix_volume

If true, search for potential mappings will be constrained to the supercell volume of the starting config (update operations only)

Definition at line 99 of file ConfigMapping.hh.

◆ forced_lattices

std::vector<std::string> CASM::ConfigMapping::Settings::forced_lattices

List of superlattices of parent structure to consider when searching for mappings

Definition at line 111 of file ConfigMapping.hh.

◆ ideal

bool CASM::ConfigMapping::Settings::ideal

True if child structure's lattice should be assumed to be ideal integer supercell of parent structure

Definition at line 81 of file ConfigMapping.hh.

◆ k_best

Index CASM::ConfigMapping::Settings::k_best

Specify the number, k, of k-best mappings to include in solution set (default is 1)

Definition at line 107 of file ConfigMapping.hh.

◆ lattice_weight

double CASM::ConfigMapping::Settings::lattice_weight

lattice_weight specifies the cost function in terms of lattice deformation cost and atomic deformation cost (i.e., atomic displacement) cost = lattice_weight*lattice_cost + (1l-lattice_weight)*atomic_displacement_cost

Definition at line 77 of file ConfigMapping.hh.

◆ max_va_frac

double CASM::ConfigMapping::Settings::max_va_frac

maximum fraction of vacant sites, above this fraction a mapping will not be considered

Definition at line 126 of file ConfigMapping.hh.

◆ max_vol_change

double CASM::ConfigMapping::Settings::max_vol_change

constrains the search space by assuming a limit on allowed volume change only taken into account when non-interstitial vacancies are allowed in parent structure

Definition at line 131 of file ConfigMapping.hh.

◆ min_va_frac

double CASM::ConfigMapping::Settings::min_va_frac

minimum fraction of vacant sites, below this fraction a mapping will not be considered

Definition at line 122 of file ConfigMapping.hh.

◆ primitive_only

bool CASM::ConfigMapping::Settings::primitive_only

If true, non-primitive configurations are only inserted in the database in the form of their primitive form The primitive form is always inserted into the database, regardless of setting value

Definition at line 95 of file ConfigMapping.hh.

◆ robust

bool CASM::ConfigMapping::Settings::robust

True invokes additional checks which determine whether there are any other mappings that are distinct from the best mapping, but have the same cost

Definition at line 90 of file ConfigMapping.hh.

◆ strict

bool CASM::ConfigMapping::Settings::strict

True invokes post-processing step to find a symmetry operation of the parent structure that preserves setting of child structure as much as possible after mapping

Definition at line 86 of file ConfigMapping.hh.

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