ConfigMapping.hh File Reference

#include "casm/CASM_global_definitions.hh"
#include <vector>

Go to the source code of this file.

Classes
class	CASM::ConfigMapper

Namespaces
	CASM
	Main CASM namespace.
	CASM::ConfigMap_impl
	CASM::ConfigMapping

Functions
bool	CASM::ConfigMap_impl::calc_cost_matrix (const Supercell &scel, const BasicStructure< Site > &rstruc, const Coordinate &trans, const Eigen::Matrix3d &metric, Eigen::MatrixXd &cost_matrix)
bool	CASM::ConfigMap_impl::calc_cost_matrix (const Configuration &config, const BasicStructure< Site > &rstruc, const Coordinate &trans, const Eigen::Matrix3d &metric, Eigen::MatrixXd &cost_matrix)
bool	CASM::ConfigMap_impl::struc_to_configdof (const Supercell &scel, BasicStructure< Site > rstruc, ConfigDoF &config_dof, std::vector< Index > &best_assignment, const bool translate_flag, const double _tol)
bool	CASM::ConfigMap_impl::preconditioned_struc_to_configdof (const Supercell &scel, const BasicStructure< Site > &rstruc, const Eigen::Matrix3d &deformation, ConfigDoF &config_dof, std::vector< Index > &best_assignment, const bool translate_flag, const double _tol)
	Same as struc_to_configdof, except 'rstruc' is de-rotated and de-strained. Any deformation is instead specified by 'deformation'. More...
bool	CASM::ConfigMap_impl::struc_to_configdof (const Configuration &config, BasicStructure< Site > rstruc, ConfigDoF &config_dof, std::vector< Index > &best_assignment, const bool translate_flag, const double _tol)
bool	CASM::ConfigMap_impl::preconditioned_struc_to_configdof (const Configuration &config, const BasicStructure< Site > &rstruc, const Eigen::Matrix3d &deformation, ConfigDoF &config_dof, std::vector< Index > &best_assignment, const bool translate_flag, const double _tol)
	Same as struc_to_configdof, except 'rstruc' is de-rotated and de-strained. Any deformation is instead specified by 'deformation'. More...
double	CASM::ConfigMapping::strain_cost (const Lattice &relaxed_lat, const ConfigDoF &_dof, Index Nsites)
	Calculate the strain cost function of a ConfigDoF using LatticeMap::calc_strain_cost() More...
double	CASM::ConfigMapping::basis_cost (const ConfigDoF &_dof, Index Nsites)
	Calculate the basis cost function of a ConfigDoF as the mean-square displacement of its atoms. More...
Lattice	CASM::ConfigMapping::find_nearest_super_lattice (const Lattice &prim_lat, const Lattice &relaxed_lat, const SymGroup &sym_group, Eigen::Matrix3d &trans_mat, Eigen::Matrix3d &deformation, double &best_cost, Index min_vol, Index max_vol, double _tol)
Lattice	CASM::ConfigMapping::find_nearest_super_lattice (const Lattice &prim_lat, const Lattice &relaxed_lat, const SymGroup &sym_group, Eigen::Matrix3d &trans_mat, Eigen::Matrix3d &deformation, double &best_cost, const std::vector< Lattice > &from_range, double _tol)