BALL
1.4.1
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A solution to the bond order assignment problem. More...
#include <BALL/STRUCTURE/BONDORDERS/bondOrderAssignment.h>
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 |
AtomContainer * | ac |
Friends | |
class | AssignBondOrderProcessor |
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.
virtual BALL::BondOrderAssignment::~BondOrderAssignment | ( | ) | [virtual] |
Apply the solution to the AtomContainer.
void BALL::BondOrderAssignment::clear | ( | ) |
Reimplemented from BALL::PartialBondOrderAssignment.
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.
friend class AssignBondOrderProcessor [friend] |
Definition at line 33 of file bondOrderAssignment.h.
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.