SimpleStructure.hh File Reference

#include <map>
#include <set>
#include <string>
#include <vector>
#include "casm/external/Eigen/Dense"
#include "casm/global/definitions.hh"

Go to the source code of this file.

Classes
class	CASM::xtal::SimpleStructure
	Representation of a crystal of molecular and/or atomic occupants, and any additional properties. It does not require a primitive Structure or BasicStructure object to act as a reference and can be thought of as the class that embodies all the information of a config.json or properties.calc.json file. More...
struct	CASM::xtal::SimpleStructure::Info
	Struct to encode all information about the crystal basis Info may describe the basis in a atomic context or molecular context Within a particular context, species are considered indivisible points If both contexts are present within the SimpleStructure, they are assumed to be different representation of the same crystal basis. The only difference is that the 'atomic' context separates each molecule into its constituent atoms. SimpleStructure DOES NOT TRACK how the molecular and atomic representations are related. More...

Namespaces
	CASM
	Main CASM namespace.
	CASM::xtal
	CASM::xtal::SimpleStructureTools

Enumerations
enum class	CASM::xtal::SimpleStructureTools::SpeciesMode { CASM::xtal::SimpleStructureTools::ATOM , CASM::xtal::SimpleStructureTools::MOL }
	enum to refer to a particular representation of the occupants (atomic or molecular) More...