PairExpInteractionEnergyProcessor Class Reference
[Solvation methods]

Processor for the computation of the van-derWaals interaction energy of a molecule. More...

#include <pairExpInteractionEnergyProcessor.h>

Inheritance diagram for PairExpInteractionEnergyProcessor:

List of all members.

Public Types
enum	SurfaceType { SURFACE__UNKNOWN = 0, SURFACE__SAS = 1, SURFACE__SES = 2, SURFACE__EXTERNAL = 3 }
Public Member Functions
Constructors and destructors
	PairExpInteractionEnergyProcessor () throw ()
	Default constructor.
	PairExpInteractionEnergyProcessor (const PairExpInteractionEnergyProcessor &proc) throw ()
	Copy constructor.
virtual	~PairExpInteractionEnergyProcessor () throw ()
	Destructor.
Assignment
const PairExpInteractionEnergyProcessor &	operator= (const PairExpInteractionEnergyProcessor &proc) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear function.
Processor functions
virtual bool	finish () throw ()
	finish method
Public Attributes
Options
Options	options
	Options for the calculation of the free energy.
Protected Attributes
double	alpha_
double	C1_
double	C2_
SolventDescriptor	solvent_
RDFParameter	rdf_parameter_

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Detailed Description

Processor for the computation of the van-derWaals interaction energy of a molecule.

This processor uses a 6-exp pair potential for the calculation of dispersion and repulsion energies.

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Member Enumeration Documentation

enum PairExpInteractionEnergyProcessor::SurfaceType

Enumeration values: SURFACE__UNKNOWN  Unknown surface. SURFACE__SAS  Solvent assessible surface. SURFACE__SES  Solvent excluding surface. SURFACE__EXTERNAL  Use a surface description from a file.