BALL::ForceFieldEvaluation Class Reference
[Docking of molecular structures]

#include <BALL/STRUCTURE/DOCKING/forceFieldEvaluation.h>

Inheritance diagram for BALL::ForceFieldEvaluation:

[legend]

List of all members.

Public Member Functions
	ForceFieldEvaluation ()
	Default constructor.
	ForceFieldEvaluation (ForceField &ff)
virtual	~ForceFieldEvaluation ()
void	setForceField (ForceField &ff)
void	setOptions (const Options &options)
ForceField &	getForceField ()
const ForceField &	getForceField () const
Options &	getOptions ()
const Options &	getOptions () const
virtual std::vector < ConformationSet::Conformation >	operator() (ConformationSet &conformations) throw (Exception::TooManyErrors)
Protected Attributes
ForceField *	ff_
Options	options_
bool	delete_force_field_

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Detailed Description

Base class for energetic evaluators of docking results using a force field as scoring function.

Definition at line 21 of file forceFieldEvaluation.h.

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Constructor & Destructor Documentation

BALL::ForceFieldEvaluation::ForceFieldEvaluation

(

)

Default constructor.

BALL::ForceFieldEvaluation::ForceFieldEvaluation

(

ForceField &

ff

)

virtual BALL::ForceFieldEvaluation::~ForceFieldEvaluation

(

)

[virtual]

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Member Function Documentation

const ForceField& BALL::ForceFieldEvaluation::getForceField

(

)

const

Reimplemented in BALL::AmberEvaluation.

ForceField& BALL::ForceFieldEvaluation::getForceField

(

)

Reimplemented in BALL::AmberEvaluation.

const Options& BALL::ForceFieldEvaluation::getOptions

(

)

const

Reimplemented in BALL::AmberEvaluation.

Options& BALL::ForceFieldEvaluation::getOptions

(

)

Reimplemented in BALL::AmberEvaluation.

virtual std::vector<ConformationSet::Conformation> BALL::ForceFieldEvaluation::operator()

(

ConformationSet &

conformations

)

throw (Exception::TooManyErrors) [virtual]

Operations

Reimplemented from BALL::EnergeticEvaluation.

void BALL::ForceFieldEvaluation::setForceField

(

ForceField &

ff

)

Operations

Reimplemented in BALL::AmberEvaluation.

void BALL::ForceFieldEvaluation::setOptions

(

const Options &

options

)

Reimplemented in BALL::AmberEvaluation.

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Member Data Documentation

bool BALL::ForceFieldEvaluation::delete_force_field_ [protected]

Definition at line 71 of file forceFieldEvaluation.h.

ForceField* BALL::ForceFieldEvaluation::ff_ [protected]

Definition at line 69 of file forceFieldEvaluation.h.

Options BALL::ForceFieldEvaluation::options_ [protected]

Definition at line 70 of file forceFieldEvaluation.h.