Athenaeum class for fragment storage in CherryPicker algorithm. More...

#include <indigox/classes/athenaeum.hpp>

Public Types
using	FragContain = std::vector< Fragment >

using	MoleculeFragments = std::map< Molecule, FragContain >

enum	Settings : uint8_t

Public Member Functions
	Athenaeum (const Forcefield &ff)

	Athenaeum (const Forcefield &ff, int32_t overlap)

	Athenaeum (const Forcefield &ff, int32_t overlap, int32_t ring_overlap)

size_t	AddAllFragments (const Molecule &mol)
	Determines all the fragments of a molecule and adds them. More...

bool	AddFragment (const Fragment &frag)
	Adds the given fragment. More...

void	DefaultSettings ()

bool	GetBool (Settings param)

const Forcefield &	GetForcefield () const

const MoleculeFragments &	GetFragments () const

const FragContain &	GetFragments (const Molecule &mol) const

int32_t	GetInt (Settings param)

bool	HasFragments (const Molecule &mol) const

size_t	NumFragments () const

size_t	NumFragments (const Molecule &mol) const

void	SetBool (Settings param)

void	SetInt (Settings param, int32_t value)

void	UnsetBool (Settings param)

Friends
class	cereal::access

Detailed Description

Athenaeum class for fragment storage in CherryPicker algorithm.

Member Typedef Documentation

◆ FragContain

using FragContain = std::vector<Fragment>

◆ MoleculeFragments

using MoleculeFragments = std::map<Molecule, FragContain>

Member Enumeration Documentation

◆ Settings

enum Settings : uint8_t

strong

Enumerator
FragmentCycles
SelfConsistent
BoolCount
MoleculeSizeLimit
MinimumFragmentSize
MaximumFragmentSize
OverlapLength
CycleSize
IntCount

Constructor & Destructor Documentation

◆ Athenaeum() [1/3]

Athenaeum ( const Forcefield & ff )

◆ Athenaeum() [2/3]

Athenaeum	(	const Forcefield &	ff,
		int32_t	overlap
	)

◆ Athenaeum() [3/3]

Athenaeum	(	const Forcefield &	ff,
		int32_t	overlap,
		int32_t	ring_overlap
	)

Member Function Documentation

◆ AddAllFragments()

size_t AddAllFragments ( const Molecule & mol )

Determines all the fragments of a molecule and adds them.

Returns: the number of fragments added.

◆ AddFragment()

bool AddFragment ( const Fragment & frag )

Adds the given fragment.

Returns: if the fragment was added or not.

◆ DefaultSettings()

void DefaultSettings ( )

◆ GetBool()

bool GetBool ( Settings param )

◆ GetForcefield()

const Forcefield& GetForcefield ( ) const

◆ GetFragments() [1/2]

const MoleculeFragments& GetFragments ( ) const

◆ GetFragments() [2/2]

const FragContain& GetFragments ( const Molecule & mol ) const

◆ GetInt()

int32_t GetInt ( Settings param )

◆ HasFragments()

bool HasFragments ( const Molecule & mol ) const

◆ NumFragments() [1/2]

size_t NumFragments ( ) const

◆ NumFragments() [2/2]

size_t NumFragments ( const Molecule & mol ) const

◆ SetBool()

void SetBool ( Settings param )

◆ SetInt()

void SetInt	(	Settings	param,
		int32_t	value
	)

◆ UnsetBool()

void UnsetBool ( Settings param )

Friends And Related Function Documentation

◆ cereal::access

friend class cereal::access

friend

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

include/indigox/classes/athenaeum.hpp

Public Types

Public Member Functions

Friends