RotationalEntropyLoss Class Reference

SLICK rotational entropy loss contrbution { Definition:} {BALL/SCORING/COMPONENTS/rotationalEntropyLoss.h}. More...

#include <rotationalEntropyLoss.h>

List of all members.

Public Types
enum	AlgorithmType { ALGORITHM__GUESS = 0, ALGORITHM__DATABASE = 1 }
enum	CalculationMethod {   CALCULATION__ORIGINAL = 1, CALCULATION__BOEHM = 2, CALCULATION__GLYCOSIDIC_BONDS = 3, CALCULATION__FROZEN_GLYCOSIDIC_BONDS = 4,   CALCULATION__GLYCOSIDIC_CONTRIBUTION = 5 }
Public Member Functions
Constructors and Destructors
	RotationalEntropyLoss () throw ()
	Default constructor.
	RotationalEntropyLoss (ScoringFunction &sf) throw ()
	Constructor.
	RotationalEntropyLoss (const RotationalEntropyLoss &fr) throw ()
	Copy constructor.
virtual	~RotationalEntropyLoss () throw ()
	Destructor.
Assignment
const RotationalEntropyLoss &	operator= (const RotationalEntropyLoss &fr) throw ()
	Assignment.
virtual void	clear () throw ()
	Clear method.
Predicates.
bool	operator== (const RotationalEntropyLoss &fr) const throw ()
Setup Methods
virtual bool	setup () throw ()
	Setup method.
Accessors
virtual double	calculateScore () throw ()
	Calculates and returns the component's energy.

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Detailed Description

SLICK rotational entropy loss contrbution { Definition:} {BALL/SCORING/COMPONENTS/rotationalEntropyLoss.h}.

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Member Enumeration Documentation

enum RotationalEntropyLoss::CalculationMethod

Enumeration values: CALCULATION__ORIGINAL  The original Chemscore term. CALCULATION__BOEHM  The term developed by Böhm (N_rot). CALCULATION__GLYCOSIDIC_BONDS  The number of glycosidic bonds. CALCULATION__FROZEN_GLYCOSIDIC_BONDS  The number of frozen glycosidic bonds. CALCULATION__GLYCOSIDIC_CONTRIBUTION  The contribution of glycosidic bonds to the original term.

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Constructor & Destructor Documentation

RotationalEntropyLoss::RotationalEntropyLoss (   )  throw ()

Default constructor.

RotationalEntropyLoss::RotationalEntropyLoss (  ScoringFunction &  sf  )  throw ()

Constructor.

virtual RotationalEntropyLoss::~RotationalEntropyLoss (   )  throw () [virtual]

Destructor.

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Member Function Documentation

virtual double RotationalEntropyLoss::calculateScore (   )  throw () [virtual]

Calculates and returns the component's energy.

virtual void RotationalEntropyLoss::clear (   )  throw () [virtual]

Clear method.

const RotationalEntropyLoss& RotationalEntropyLoss::operator= (  const RotationalEntropyLoss &  fr  )  throw ()

Assignment.

virtual bool RotationalEntropyLoss::setup (   )  throw () [virtual]

Setup method.