Molecule.hh File Reference

#include <array>
#include <iostream>
#include <string>
#include <vector>
#include "casm/crystallography/Adapter.hh"
#include "casm/crystallography/SpeciesAttribute.hh"
#include "casm/global/definitions.hh"
#include "casm/misc/Comparisons.hh"

Go to the source code of this file.

Classes
class	CASM::xtal::AtomPosition
	An atomic species associated with a position in space. More...
class	CASM::xtal::Molecule
	Class representing a Molecule. More...

Namespaces
	CASM
	Main CASM namespace.
	CASM::xtal
	CASM::sym

Functions
bool	CASM::xtal::compare_type (AtomPosition const &A, AtomPosition const &B, double tol)
bool	CASM::xtal::operator== (Molecule const &A, Molecule const &B)
bool	CASM::xtal::is_vacancy (const std::string &name)
	A vacancy is any Specie/Molecule with (name == "VA" || name == "va" || name == "Va") More...
bool	CASM::xtal::is_molecule_name (const Molecule &mol, std::string name)
	Return true if Molecule name matches 'name', including Va checks. More...
xtal::AtomPosition &	CASM::sym::apply (const xtal::SymOp &op, xtal::AtomPosition &mutating_atom_pos)
xtal::AtomPosition	CASM::sym::copy_apply (const xtal::SymOp &op, xtal::AtomPosition atom_pos)
template<typename ExternSymOp >
xtal::AtomPosition	CASM::sym::copy_apply (const ExternSymOp &op, xtal::AtomPosition atom_pos)
xtal::Molecule &	CASM::sym::apply (const xtal::SymOp &op, xtal::Molecule &mutating_mol)
xtal::Molecule	CASM::sym::copy_apply (const xtal::SymOp &op, xtal::Molecule mol)
template<typename ExternSymOp >
xtal::Molecule	CASM::sym::copy_apply (const ExternSymOp &op, xtal::Molecule mol)