BALL::RotationalEntropyLoss Class Reference

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

#include <rotationalEntropyLoss.h>

Inherits BALL::ScoringComponent.

List of all members.

Classes
struct	Default
	Default values for SLICK options. More...
struct	Option
	Option names. More...
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 ()
	Default constructor.
	RotationalEntropyLoss (ScoringFunction &sf)
	Constructor.
	RotationalEntropyLoss (const RotationalEntropyLoss &fr)
	Copy constructor.
virtual	~RotationalEntropyLoss ()
	Destructor.
Assignment
const RotationalEntropyLoss &	operator= (const RotationalEntropyLoss &fr)
	Assignment.
virtual void	clear ()
	Clear method.
Predicates.
bool	operator== (const RotationalEntropyLoss &fr) const
Setup Methods
virtual bool	setup ()
	Setup method.
Accessors
virtual double	calculateScore ()
	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 BALL::RotationalEntropyLoss::CalculationMethod

Enumerator:

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.