BALL::PairExpInteractionEnergyProcessor Class Reference
[Solvation methods]

#include <BALL/SOLVATION/pairExpInteractionEnergyProcessor.h>

Inheritance diagram for BALL::PairExpInteractionEnergyProcessor:

Classes
struct	Default
struct	Option
Public Types
enum	SurfaceType { SURFACE__UNKNOWN = 0, SURFACE__SAS = 1, SURFACE__SES = 2, SURFACE__EXTERNAL = 3 }
Public Member Functions
Constructors and destructors

	PairExpInteractionEnergyProcessor ()
	PairExpInteractionEnergyProcessor (const PairExpInteractionEnergyProcessor &proc)
virtual	~PairExpInteractionEnergyProcessor ()
Assignment

const PairExpInteractionEnergyProcessor &	operator= (const PairExpInteractionEnergyProcessor &proc)
virtual void	clear ()
Processor functions

virtual bool	finish ()
Public Attributes
Options

Options	options
Protected Attributes
double	alpha_
double	C1_
double	C2_
SolventDescriptor	solvent_
RDFParameter	rdf_parameter_
Private Member Functions
void	computeClaverieParameters (Atom::Type solvent_type, Atom::Type solute_type, std::pair< float, float > &parameters)
void	getExternalSurface_ (std::vector< std::pair< Vector3, Surface > > &surface_map, const char *surface_file)

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.

Definition at line 54 of file pairExpInteractionEnergyProcessor.h.

Member Enumeration Documentation

enum BALL::PairExpInteractionEnergyProcessor::SurfaceType

Enumerator:

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

Definition at line 63 of file pairExpInteractionEnergyProcessor.h.

Constructor & Destructor Documentation

BALL::PairExpInteractionEnergyProcessor::PairExpInteractionEnergyProcessor ( )

Default constructor

BALL::PairExpInteractionEnergyProcessor::PairExpInteractionEnergyProcessor ( const PairExpInteractionEnergyProcessor & proc )

Copy constructor

virtual BALL::PairExpInteractionEnergyProcessor::~PairExpInteractionEnergyProcessor ( ) [virtual]

Destructor

Member Function Documentation

virtual void BALL::PairExpInteractionEnergyProcessor::clear ( ) [virtual]

Clear function

Reimplemented from BALL::EnergyProcessor.

void BALL::PairExpInteractionEnergyProcessor::computeClaverieParameters	(	Atom::Type	solvent_type,
		Atom::Type	solute_type,
		std::pair< float, float > &	parameters
	)			`[private]`

virtual bool BALL::PairExpInteractionEnergyProcessor::finish ( ) [virtual]

finish method

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

void BALL::PairExpInteractionEnergyProcessor::getExternalSurface_	(	std::vector< std::pair< Vector3, Surface > > &	surface_map,
		const char *	surface_file
	)			`[private]`