BALL::PairExpInteractionEnergyProcessor Class Reference

#include <BALL/SOLVATION/pairExpInteractionEnergyProcessor.h>

Inheritance diagram for BALL::PairExpInteractionEnergyProcessor:

Classes
struct	Option
struct	Default

Public Types
enum	SurfaceType { SURFACE__UNKNOWN = 0 , SURFACE__SAS = 1 , SURFACE__SES = 2 , SURFACE__EXTERNAL = 3 }
Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType	result_type
typedef ArgumentType	argument_type
typedef ArgumentType &	argument_reference
typedef const ArgumentType &	const_argument_reference
typedef ArgumentType *	argument_pointer
typedef const ArgumentType *	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 ()

Options
Options	options
double	alpha_
double	C1_
double	C2_
SolventDescriptor	solvent_
RDFParameter	rdf_parameter_

Additional Inherited Members
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

SurfaceType

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

PairExpInteractionEnergyProcessor() [1/2]

BALL::PairExpInteractionEnergyProcessor::PairExpInteractionEnergyProcessor

(

)

Default constructor

PairExpInteractionEnergyProcessor() [2/2]

BALL::PairExpInteractionEnergyProcessor::PairExpInteractionEnergyProcessor

(

const PairExpInteractionEnergyProcessor &

proc

)

Copy constructor

~PairExpInteractionEnergyProcessor()

virtual BALL::PairExpInteractionEnergyProcessor::~PairExpInteractionEnergyProcessor ( )

virtual

Destructor

Member Function Documentation

clear()

virtual void BALL::PairExpInteractionEnergyProcessor::clear ( )

virtual

Clear function

Reimplemented from BALL::EnergyProcessor.

finish()

virtual bool BALL::PairExpInteractionEnergyProcessor::finish ( )

virtual

finish method

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

operator=()

const PairExpInteractionEnergyProcessor & BALL::PairExpInteractionEnergyProcessor::operator=

(

const PairExpInteractionEnergyProcessor &

proc

)

Assignment operator

Member Data Documentation

alpha_

double BALL::PairExpInteractionEnergyProcessor::alpha_

protected

Definition at line 239 of file pairExpInteractionEnergyProcessor.h.

C1_

double BALL::PairExpInteractionEnergyProcessor::C1_

protected

Definition at line 243 of file pairExpInteractionEnergyProcessor.h.

C2_

double BALL::PairExpInteractionEnergyProcessor::C2_

protected

Definition at line 247 of file pairExpInteractionEnergyProcessor.h.

options

Options BALL::PairExpInteractionEnergyProcessor::options

Options for the calculation of the free energy

Definition at line 231 of file pairExpInteractionEnergyProcessor.h.

rdf_parameter_

RDFParameter BALL::PairExpInteractionEnergyProcessor::rdf_parameter_

protected

Definition at line 255 of file pairExpInteractionEnergyProcessor.h.

solvent_

SolventDescriptor BALL::PairExpInteractionEnergyProcessor::solvent_

protected

Definition at line 251 of file pairExpInteractionEnergyProcessor.h.