ggl::chem::EnergyCalculation Class Reference

Interface molecule energy calculation. More...

#include <EnergyCalculation.hh>

Inheritance diagram for ggl::chem::EnergyCalculation:

Public Member Functions
	EnergyCalculation ()
	construction More...
virtual double	getEnergy (const Molecule &mol) const =0
virtual	~EnergyCalculation ()
	destruction More...

Detailed Description

General interface for the prediction of a molecule's energy in kcal/mol units.

Definition at line 19 of file EnergyCalculation.hh.

Constructor & Destructor Documentation

ggl::chem::EnergyCalculation::EnergyCalculation ( )

inline

Definition at line 24 of file EnergyCalculation.hh.

virtual ggl::chem::EnergyCalculation::~EnergyCalculation ( )

inlinevirtual

Definition at line 28 of file EnergyCalculation.hh.

Member Function Documentation

virtual double ggl::chem::EnergyCalculation::getEnergy ( const Molecule &  mol ) const

pure virtual

Abstract function that computes the energy estimate in "kcal/mol" of a given molecule.

Parameters

mol	the molecule to be analyzed

Returns

an estimate of its energy in kcal/mol

Implemented in ggl::chem::EC_MoleculeDecomposition.

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

• src/ggl/chem/EnergyCalculation.hh