BALL::FPTBondOrderStrategy::Assignment_ Class Reference

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

Public Member Functions
	Assignment_ ()
	Assignment_ (Size num_bonds)
	Assignment_ (Assignment_ const &copy)
	Assignment_ (std::vector< BondOrder > const &bonds, Penalty penalty)
Assignment_ &	operator= (Assignment_ const &copy)
BondOrder	operator[] (Size index) const
BondOrder &	operator[] (Size index)
void	combine (Assignment_ const &other)
std::vector< BondOrder > const &	getBondOrders () const
int	compare (Assignment_ const &a) const
bool	operator< (Assignment_ const &a) const
bool	operator> (Assignment_ const &a) const
bool	operator<= (Assignment_ const &a) const
bool	operator>= (Assignment_ const &a) const
bool	operator== (Assignment_ const &a) const
bool	isValid (MolecularGraph &molecule, FPTBondOrderStrategy &parent)

Public Attributes
Penalty	penalty

Protected Attributes
std::vector< BondOrder >	bonds_

Detailed Description

An assignment is the solution of the bond assignment problem. It consists of the penalty of this solution, and a vector of bond values for each bond. The bond order is just a vector of bond values. If you want a HashMap which maps the concrete bonds to their bond value, you should use the FPTBondOrderStrategy class instead, which can construct such a HashMap from an assignment. Nevertheless the index of the bonds has a strict order: Each bond which points to atoms with indizes u and v can be represented as edge (u < v). An edge is less than another edge, is either it's u is less, or if it's u is equal to the other's u and it's v is less than the other's v. The indizes of the atoms is given by the graph structure. The first atom has index 0. We call an assignment valid to a given UndirectedGraph and PenaltyMap, if it's penalty is equal to the sum of penalties of it's atoms in the given penalty map. Assignments which was computed by the FPTBondOrder algorithm should be valid to the same graph and penalty map which was used by the algorithm.

Definition at line 698 of file FPTBondOrderStrategy.h.

Constructor & Destructor Documentation

BALL::FPTBondOrderStrategy::Assignment_::Assignment_

(

)

build a new, empty assignment

BALL::FPTBondOrderStrategy::Assignment_::Assignment_

(

Size

num_bonds

)

build an assignment with the given number of bonds. The bond values are filled with 0, the penalty is initialized with infinite_penalty. Such a bond assignment don't have to be valid!

BALL::FPTBondOrderStrategy::Assignment_::Assignment_

(

Assignment_ const &

copy

)

Copy constructor

BALL::FPTBondOrderStrategy::Assignment_::Assignment_	(	std::vector< BondOrder > const &	bonds,
		Penalty	penalty
	)

Build an assignment from a given bond value vector and penalty. Such a bond assignment don't have to be valid!

Member Function Documentation

void BALL::FPTBondOrderStrategy::Assignment_::combine

(

Assignment_ const &

other

)

Combines two disjoint assignments. Two assignments are disjoint, if for each bond index i there is a 0 value in at least one of the both assignments. Combining such disjoint assignments means: Insert for each index i the not-zero bond value of the both assignments. Such disjoint assignments exist in separated computing of connection components of the same graph. Each computing just assign the bond values of the bonds, which were connected to the connection component. The other bond values are 0. The combining of assignments of all connection components of a graph creates an assignment of the whole graph. This approach is important, because the FPTBondOrder algorithm is just defined for connected graphs.

Exceptions

BALL::Exception::InvalidArgument

if the two assignments have a different number of bonds

int BALL::FPTBondOrderStrategy::Assignment_::compare

(

Assignment_ const &

a

)

const

Comparison is needed to insert such an assignment into a priority queue or a search tree. An assignment x is less than an assignment y, if the penalty of x is less than the penalty of y. If two assignments have the same penalty, the comparison is done by comparing each bond value separately.

std::vector<BondOrder> const& BALL::FPTBondOrderStrategy::Assignment_::getBondOrders

(

)

const

returns a const reference to the bond values

bool BALL::FPTBondOrderStrategy::Assignment_::isValid	(	MolecularGraph &	molecule,
		FPTBondOrderStrategy &	parent
	)

Returns true if the assignment is valid to the given UndirectedGraph and PenaltyMap. This happens if the sum of penalties of each atom with the valence as sum of the bond values of each incident bond is equal to the penalty of this assignment.

Parameters

molecule	should be the same graph which was used to compute this assignment
PenaltyMap	should be the same penalty map which was used to compute this assignment

Returns

true if the assignment is valid, false otherwise

bool BALL::FPTBondOrderStrategy::Assignment_::operator<

(

Assignment_ const &

a

)

const

See also

compare

bool BALL::FPTBondOrderStrategy::Assignment_::operator<=

(

Assignment_ const &

a

)

const

See also

compare

Assignment_& BALL::FPTBondOrderStrategy::Assignment_::operator=

(

Assignment_ const &

copy

)

Assignment operator

bool BALL::FPTBondOrderStrategy::Assignment_::operator==

(

Assignment_ const &

a

)

const

See also

compare

bool BALL::FPTBondOrderStrategy::Assignment_::operator>

(

Assignment_ const &

a

)

const

See also

compare

bool BALL::FPTBondOrderStrategy::Assignment_::operator>=

(

Assignment_ const &

a

)

const

See also

compare

BondOrder BALL::FPTBondOrderStrategy::Assignment_::operator[]

(

Size

index

)

const

Returns the value for the bond with the given index.

Exceptions

BALL::Exception::IndexOverflow

unless index is less than the number of bonds in this assignment

BondOrder& BALL::FPTBondOrderStrategy::Assignment_::operator[]

(

Size

index

)

Gives access to the bond value of the bond with the given index.

Exceptions

BALL::Exception::IndexOverflow

unless index is less than the number of bonds in this assignment

Member Data Documentation

std::vector<BondOrder> BALL::FPTBondOrderStrategy::Assignment_::bonds_

protected

A vector with bond values. 0 is single bond, 1 is double bond, 2 is tripple bond

Definition at line 808 of file FPTBondOrderStrategy.h.

Penalty BALL::FPTBondOrderStrategy::Assignment_::penalty

The penalty of this assignment

Definition at line 802 of file FPTBondOrderStrategy.h.