A full or partial solution to the AStar-based bond order assignment problem. More...

#include <BALL/STRUCTURE/BONDORDERS/partialBondOrderAssignment.h>

Inheritance diagram for BALL::PartialBondOrderAssignment:

Public Types
enum	HEURISTIC_INDEX { SIMPLE, MEDIUM, TIGHT }

Public Member Functions
	PartialBondOrderAssignment (AssignBondOrderProcessor *parent)

	~PartialBondOrderAssignment ()

boost::shared_ptr < BondOrderAssignment >	convertToFullAssignment ()

void	clear ()

bool	operator< (const PartialBondOrderAssignment &b) const

float	coarsePenalty (float atom_type_penalty, float bond_length_penalty) const

float	coarsePenalty () const

float	finePenalty () const

float	getAtomTypePenalty (bool include_heuristic_term=true, HEURISTIC_INDEX heuristic_index=SIMPLE)
	Convenience function to obtain total atom type penalty value. More...

bool	estimatePenalty_ (bool include_heuristic_term=true, HEURISTIC_INDEX heuristic_index=SIMPLE)

float	estimateAtomTypePenalty_ (Atom *atom, Index atom_index, int fixed_valence, int fixed_virtual_order, int num_free_bonds, HEURISTIC_INDEX heuristic_index)
	Estimates the atom type penalty for a given unclosed atom. More...

float	estimateBondLengthPenalty_ (Index atom_index, const vector< Bond * > &free_bonds, int fixed_virtual_order, int fixed_valence, int num_free_bonds)
	Estimates the bond length penalty for a given unclosed atom. More...

Public Attributes
float	estimated_atom_type_penalty

float	estimated_bond_length_penalty

vector< short >	bond_orders

Position	last_bond

AssignBondOrderProcessor *	abop

Detailed Description

A full or partial solution to the AStar-based bond order assignment problem.

This class represents a full or partial bond order assignment. It is a very basic representation without any convenience functionality. This class exists because sometimes we need a representation that is as small as possible - we need many of these during the AStar runs, e.g., and memory quickly becomes an issue. Please note that we explicitly avoid virtual functions here to save the vtable - inheriting from this class makes no sense, anyhow.

Definition at line 33 of file partialBondOrderAssignment.h.

Member Enumeration Documentation

enum BALL::PartialBondOrderAssignment::HEURISTIC_INDEX

Enumerator
SIMPLE
MEDIUM
TIGHT

Definition at line 37 of file partialBondOrderAssignment.h.

Constructor & Destructor Documentation

BALL::PartialBondOrderAssignment::PartialBondOrderAssignment ( AssignBondOrderProcessor * parent )

BALL::PartialBondOrderAssignment::~PartialBondOrderAssignment ( )

Member Function Documentation

void BALL::PartialBondOrderAssignment::clear ( )

float BALL::PartialBondOrderAssignment::coarsePenalty	(	float	atom_type_penalty,
		float	bond_length_penalty
	)		const

float BALL::PartialBondOrderAssignment::coarsePenalty ( ) const

boost::shared_ptr<BondOrderAssignment> BALL::PartialBondOrderAssignment::convertToFullAssignment ( )

float BALL::PartialBondOrderAssignment::estimateAtomTypePenalty_	(	Atom *	atom,
		Index	atom_index,
		int	fixed_valence,
		int	fixed_virtual_order,
		int	num_free_bonds,
		HEURISTIC_INDEX	heuristic_index
	)

Estimates the atom type penalty for a given unclosed atom.

float BALL::PartialBondOrderAssignment::estimateBondLengthPenalty_	(	Index	atom_index,
		const vector< Bond * > &	free_bonds,
		int	fixed_virtual_order,
		int	fixed_valence,
		int	num_free_bonds
	)

Estimates the bond length penalty for a given unclosed atom.

bool BALL::PartialBondOrderAssignment::estimatePenalty_	(	bool	include_heuristic_term = `true`,
		HEURISTIC_INDEX	heuristic_index = `SIMPLE`
	)

Estimates the objective function f = g* + h* of the ASTAR - algorithm, if include_heuristic_term == true, otherwise compute only f = g*. The result is stored in the PartialBondOrderAssignment entry's member estimated_atom_type_penalty.

Return values