#include <Molecule.hh>

Detailed Description

An atomic species associated with a position in space.

Definition at line 27 of file Molecule.hh.

Public Member Functions
	AtomPosition (double _pos1, double _pos2, double _pos3, std::string const &_species)
	Construct with x,y,z position coordinates and atom name. More...

	AtomPosition (Eigen::Ref< const Eigen::Vector3d > const &_pos, std::string const &_species)
	Construct with vector position and atom name. More...

std::string const &	name () const
	Const access of species name. More...

Eigen::Vector3d const &	cart () const
	Const access of Cartesian position of atom. More...

bool	time_reversal_active () const

std::map< std::string, SpeciesAttribute > const &	attributes () const

void	set_attributes (std::map< std::string, SpeciesAttribute > _attr)

bool	identical (AtomPosition const &RHS, double _tol) const
	Comparison with tolerance (max allowed distance between LHS and RHS, in Angstr.) More...

Private Attributes
std::string	m_species
	Atomic species. More...

Eigen::Vector3d	m_position
	Cartesian position; origin is centered at site. More...

std::map< std::string, SpeciesAttribute >	m_attribute_map

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/crystallography/Molecule.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/crystallography/Molecule.cc

Public Member Functions