#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 Types inherited from BALL::UnaryFunctor< AtomContainer, Processor::Result >
typedef Processor::Result	result_type

typedef AtomContainer	argument_type

typedef AtomContainer &	argument_reference

typedef const AtomContainer &	const_argument_reference

typedef AtomContainer *	argument_pointer

typedef const AtomContainer *	const_argument_pointer

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 Member Functions inherited from BALL::EnergyProcessor
	EnergyProcessor ()

	EnergyProcessor (const EnergyProcessor &proc)

virtual	~EnergyProcessor ()

const EnergyProcessor &	operator= (const EnergyProcessor &proc)

virtual bool	start ()

virtual Processor::Result	operator() (AtomContainer &fragment)

double	getEnergy () const

bool	isValid () const

bool	operator== (const EnergyProcessor &proc) const

Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()

	UnaryProcessor (const UnaryProcessor &)

virtual	~UnaryProcessor ()

Public Attributes
Options
Options	options

Protected Attributes
double	alpha_

double	C1_

double	C2_

SolventDescriptor	solvent_

RDFParameter	rdf_parameter_

Protected Attributes inherited from BALL::EnergyProcessor
const AtomContainer *	fragment_

double	energy_

bool	valid_

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.