BALL::BondOrderAssignment Class Reference

A solution to the bond order assignment problem. More...

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

Inheritance diagram for BALL::BondOrderAssignment:

Public Member Functions
	BondOrderAssignment (AssignBondOrderProcessor *abop)
virtual	~BondOrderAssignment ()
void	clear ()
bool	apply ()
	Apply the solution to the AtomContainer. More...
int	getNumberOfNodeExpansions () const
int	getQueueSize () const
Public Member Functions inherited from BALL::PartialBondOrderAssignment
	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
bool	valid
HashMap< Bond *, int >	bond_order_map
HashMap< Atom *, int >	number_of_virtual_hydrogens
vector< Atom * >	atoms_to_delete
float	total_charge
int	node_expansions
int	queue_size
AtomContainer *	ac
Public Attributes inherited from BALL::PartialBondOrderAssignment
float	estimated_atom_type_penalty
float	estimated_bond_length_penalty
vector< short >	bond_orders
Position	last_bond
AssignBondOrderProcessor *	abop

Friends
class	AssignBondOrderProcessor

Additional Inherited Members
Public Types inherited from BALL::PartialBondOrderAssignment
enum	HEURISTIC_INDEX { SIMPLE, MEDIUM, TIGHT }

Detailed Description

A solution to the bond order assignment problem.

This class represents a full bond order assignment as it is generated by the AssignBondOrderProcessor through a BondOrderAssignmentStrategy .

Definition at line 30 of file bondOrderAssignment.h.

Constructor & Destructor Documentation

BALL::BondOrderAssignment::BondOrderAssignment

(

AssignBondOrderProcessor *

abop

)

virtual BALL::BondOrderAssignment::~BondOrderAssignment ( )

virtual

Member Function Documentation

bool BALL::BondOrderAssignment::apply

(

)

Apply the solution to the AtomContainer.

void BALL::BondOrderAssignment::clear

(

)

int BALL::BondOrderAssignment::getNumberOfNodeExpansions ( ) const

inline

Definition at line 49 of file bondOrderAssignment.h.

int BALL::BondOrderAssignment::getQueueSize ( ) const

inline

Definition at line 52 of file bondOrderAssignment.h.

Friends And Related Function Documentation

friend class AssignBondOrderProcessor

friend

Definition at line 33 of file bondOrderAssignment.h.

Member Data Documentation

AtomContainer* BALL::BondOrderAssignment::ac

Definition at line 72 of file bondOrderAssignment.h.

vector<Atom*> BALL::BondOrderAssignment::atoms_to_delete

Definition at line 65 of file bondOrderAssignment.h.

HashMap<Bond*, int> BALL::BondOrderAssignment::bond_order_map

Definition at line 58 of file bondOrderAssignment.h.

int BALL::BondOrderAssignment::node_expansions

Definition at line 69 of file bondOrderAssignment.h.

HashMap<Atom*, int> BALL::BondOrderAssignment::number_of_virtual_hydrogens

Definition at line 61 of file bondOrderAssignment.h.

int BALL::BondOrderAssignment::queue_size

Definition at line 70 of file bondOrderAssignment.h.

float BALL::BondOrderAssignment::total_charge

Definition at line 68 of file bondOrderAssignment.h.

bool BALL::BondOrderAssignment::valid

Definition at line 55 of file bondOrderAssignment.h.