cage Namespace Reference

Functions for topological network criteria cage types. More...

Classes
struct	Cage
	This contains a cage, with the constituent rings. More...

Enumerations
enum class	cageType { cageType::HexC , cageType::DoubleDiaC }
enum class	iceType {   iceType::dummy , iceType::hc , iceType::ddc , iceType::mixed ,   iceType::pnc , iceType::mixed2 }

Functions
bool	nautyAvailable ()
std::string	canonicalCertificate (const std::vector< std::vector< int > > &rings)
bool	isHexagonalPrism (const std::vector< std::vector< int > > &rings)
bool	sameCertificate (const std::vector< std::vector< int > > &a, const std::vector< std::vector< int > > &b)

Detailed Description

Functions for topological network criteria cage types.

This namespace contains structs and enums for cage types

Type definitions for atoms, rings and cages which are DDCs and HCs.

Changelog

• Amrita Goswami [amrit.nosp@m.a16t.nosp@m.haug6.nosp@m.46@g.nosp@m.mail..nosp@m.com]; date modified: Nov 13, 2019
• Rohit Goswami [rog32.nosp@m.@hi..nosp@m.is]; date modified: Mar 20, 2021

Function Documentation

canonicalCertificate()

std::string cage::canonicalCertificate

(

const std::vector< std::vector< int > > &

rings

)

isHexagonalPrism()

bool cage::isHexagonalPrism

(

const std::vector< std::vector< int > > &

rings

)

nautyAvailable()

bool cage::nautyAvailable

(

)

sameCertificate()

bool cage::sameCertificate	(	const std::vector< std::vector< int > > &	a,
		const std::vector< std::vector< int > > &	b )