atoms.h File Reference

Utilies to handle atomic model and related data. More...

#include <set>
#include <vector>
#include <utility>
#include <map>

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Classes
struct	atom_mapping< T >
	mapping from atom entries to data More...
class	Atoms
	Object to handle the atomic structure. More...

Typedefs
typedef size_t	atom_t
	type of atom indices
typedef pair< atom_t, atom_t >	atpair_t
	atom-pair type. NOTE: may turn into a class?

Functions
template<typename T >
vector< atom_t >	get_atom (const map< atom_t, T > &adata)
	get atom indcies from a atom_mapping::single_t object (old style)
template<typename T >
vector< atpair_t >	get_atom_pair (const map< atom_t, map< atom_t, T >> &apdata)
	get atom pairs from a atom_mapping::pair_t object (old style)
template<typename T >
vector< atpair_t >	get_atom_pair (const map< atpair_t, T > &apdata)
	get atom pairs from a atom_mapping::pair_t object
template<typename T >
vector< atpair_t >	generate_atom_pair_from_nat (const T &nat, bool ordered_pair=false)
template<typename TA1 , typename TA2 >
std::pair< std::set< TA1 >, std::set< TA2 > >	convert_IJset_to_Iset_Jset (std::set< std::pair< TA1, TA2 >> IJset)

Detailed Description

Utilies to handle atomic model and related data.

Date

2022-05-05 minyez created