IXElectronAssigner Class Reference

#include <indigox/algorithm/electron_assignment/assigner.hpp>

Classes
class	AssignAlgorithm
	Base class for an electron assignment algorithm. More...
struct	Settings

Public Types
enum	AssignerAlgorithm
	Enum of the various electron assignment optimisation algorithms. More...

Public Member Functions
	IXElectronAssigner ()=delete
bool	ApplyAssignment (size_t idx)
	Apply the given assignment. More...
graph::AssignmentGraph	GetAssignmentGraph ()
	Get the AssignmentGraph used by the assignment algorithm. More...
size_t	GetOptimalCount () const
score_t	GetOptimisedScore () const
void	LoadScoreTable ()
	Load the current score file. More...
size_t	Run ()
	Run the electron assignment. More...

Friends
ElectronAssigner	CreateElectronAssigner (const Molecule &m)
	Friendship allows creation of electron assigner instances. More...

Member Enumeration Documentation

AssignerAlgorithm

enum AssignerAlgorithm

strong

Enum of the various electron assignment optimisation algorithms.

Enumerator
LocalOptimisation	The local optimisation method.
AStar	An A* path finding method.
FPT	A dynamic programming method.

Constructor & Destructor Documentation

IXElectronAssigner()

IXElectronAssigner ( )

delete

Member Function Documentation

ApplyAssignment()

bool ApplyAssignment ( size_t  idx )

inline

Apply the given assignment.

A number of situations will result in unsuscessful application of an assignment. If the requested index is outside the range of the available assignments, if the associated molecule is no longer valid, if any of the expected atom or bond instances are no longer valid. In the later cases, the assignment may be partially applied.

Parameters

idx	the index number of the assignment to apply.

Returns

if the assignment application was successful or not.

GetAssignmentGraph()

graph::AssignmentGraph GetAssignmentGraph ( )

inline

Get the AssignmentGraph used by the assignment algorithm.

Returns

the AssignmentGraph used by the algorithm.

GetOptimalCount()

size_t GetOptimalCount ( ) const

inline

GetOptimisedScore()

score_t GetOptimisedScore ( ) const

inline

LoadScoreTable()

void LoadScoreTable

(

)

Load the current score file.

Loads the current set score file. First attempts to load a path relative to the data directory. If that fails, attempts to load an absolute path.

Run()

size_t Run

(

)

Run the electron assignment.

Initalises and runs the assignment algorithm based on the current settings of both the IXElectronAssigner and the algorithm to run. Before running, performs a sanity check to ensure that the molecule meets the allowed elements rules.

Returns

the number of electron assignments found.

Friends And Related Function Documentation

CreateElectronAssigner

ElectronAssigner CreateElectronAssigner ( const Molecule &  m )

friend

Friendship allows creation of electron assigner instances.

Parameters

m	the molecule this electron assigner is for.

Returns

a new ElectronAssigner.

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The documentation for this class was generated from the following file:

• include/indigox/algorithm/electron_assignment/assigner.hpp