#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 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_

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
	)