BALL  1.4.1
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BALL::BondOrderAssignment Class Reference

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

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

Inheritance diagram for BALL::BondOrderAssignment:
BALL::PartialBondOrderAssignment

List of all members.

Public Member Functions

 BondOrderAssignment (AssignBondOrderProcessor *abop)
virtual ~BondOrderAssignment ()
void clear ()
bool apply ()
 Apply the solution to the AtomContainer.
int getNumberOfNodeExpansions () const
int getQueueSize () const

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
AtomContainerac

Friends

class AssignBondOrderProcessor

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


Member Function Documentation

Apply the solution to the AtomContainer.

Reimplemented from BALL::PartialBondOrderAssignment.

Definition at line 49 of file bondOrderAssignment.h.

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

Definition at line 72 of file bondOrderAssignment.h.

Definition at line 65 of file bondOrderAssignment.h.

Definition at line 58 of file bondOrderAssignment.h.

Definition at line 69 of file bondOrderAssignment.h.

Definition at line 61 of file bondOrderAssignment.h.

Definition at line 70 of file bondOrderAssignment.h.

Definition at line 68 of file bondOrderAssignment.h.

Definition at line 55 of file bondOrderAssignment.h.

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