ElectronOpt Class Reference

#include <indigox/algorithm/electron_optimisation.hpp>

Collaboration diagram for ElectronOpt:

Public Member Functions
	ElectronOpt ()
	ElectronOpt (MolecularGraph G)
bool	ApplyElectronAssigment (size_t)
FCSCORE	GetMinimisedEnergy ()
size_t	Run ()
void	SetMolecularGraph (MolecularGraph G)

Public Attributes
std::shared_ptr< algorithm::ElectronOptimisationAlgorithm >	algo_
uint32_t	electronsToAdd_
ElectronGraph	elnGraph_
FCSCORE	finalScore_
MolecularGraph	molGraph_
std::vector< MolVertPair >	possibleLocations_
std::unordered_map< uint32_t, FCSCORE >	scores_

Friends
class	indigox::algorithm::AStarOptimisation
class	indigox::algorithm::ElectronOptimisationAlgorithm
class	indigox::algorithm::FPTOptimisation
class	indigox::algorithm::LocalOptimisation

Constructor & Destructor Documentation

ElectronOpt() [1/2]

ElectronOpt

(

)

ElectronOpt() [2/2]

ElectronOpt

(

MolecularGraph

G

)

Member Function Documentation

ApplyElectronAssigment()

bool ApplyElectronAssigment

(

size_t

)

GetMinimisedEnergy()

FCSCORE GetMinimisedEnergy ( )

inline

Run()

size_t Run

(

)

SetMolecularGraph()

void SetMolecularGraph

(

MolecularGraph

G

)

Friends And Related Function Documentation

indigox::algorithm::AStarOptimisation

friend class indigox::algorithm::AStarOptimisation

friend

indigox::algorithm::ElectronOptimisationAlgorithm

friend class indigox::algorithm::ElectronOptimisationAlgorithm

friend

indigox::algorithm::FPTOptimisation

friend class indigox::algorithm::FPTOptimisation

friend

indigox::algorithm::LocalOptimisation

friend class indigox::algorithm::LocalOptimisation

friend

Member Data Documentation

algo_

std::shared_ptr<algorithm::ElectronOptimisationAlgorithm> algo_

electronsToAdd_

uint32_t electronsToAdd_

elnGraph_

ElectronGraph elnGraph_

finalScore_

FCSCORE finalScore_

Referenced by ElectronOpt::GetMinimisedEnergy().

molGraph_

MolecularGraph molGraph_

possibleLocations_

std::vector<MolVertPair> possibleLocations_

scores_

std::unordered_map<uint32_t, FCSCORE> scores_

---

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

• include/indigox/algorithm/electron_optimisation.hpp