BALL::RotationalEntropyLoss Class Reference

#include <BALL/SCORING/COMPONENTS/rotationalEntropyLoss.h>

Inheritance diagram for BALL::RotationalEntropyLoss:


Classes
struct	Default
struct	Option
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 ()
	RotationalEntropyLoss (ScoringFunction &sf)
	RotationalEntropyLoss (const RotationalEntropyLoss &fr)
virtual	~RotationalEntropyLoss ()
Assignment
const RotationalEntropyLoss &	operator= (const RotationalEntropyLoss &fr)
virtual void	clear ()
Predicates.
bool	operator== (const RotationalEntropyLoss &fr) const
Setup Methods
virtual bool	setup ()
Accessors
virtual double	calculateScore ()
Private Member Functions
void	cycleDFS_ (const Atom atom, HashSet< const Atom > &visited, HashSet< const Bond * > &tree, std::stack< const Bond * > &possible_cycle_bonds, HashSet< const Bond * > &cycle_bonds, int &cycle_count)
void	heavyAtomsDFS_ (const Atom atom, const Bond bond, HashSet< const Atom * > &visited, int &heavy_atom_count, int &nonlip_heavy_atom_count)
void	updateFrozenBonds_ ()
bool	frozenBondsDFS_ (const Atom atom, HashSet< const Atom > &visited)
Private Attributes
std::vector< const Bond * >	rotatable_bonds_
HashSet< const Bond * >	glycosidic_bonds_
Size	N_rot_
std::vector< bool >	is_frozen_
Size	algorithm_type_
std::vector< std::pair< double, double > >	heavy_atom_fractions_
HashGrid3< const Atom * > *	grid_
float	grid_spacing_
Molecule *	receptor_
Molecule *	ligand_
float	bind_distance_offset_
Size	calculation_method_
HashMap< const Atom *, Size >	fresno_types_

Detailed Description

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

Member Enumeration Documentation

enum BALL::RotationalEntropyLoss::AlgorithmType

Enumerator:

ALGORITHM__GUESS
ALGORITHM__DATABASE

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.

Constructor & Destructor Documentation

BALL::RotationalEntropyLoss::RotationalEntropyLoss ( )

Default constructor.

BALL::RotationalEntropyLoss::RotationalEntropyLoss ( ScoringFunction & sf )

Constructor.

BALL::RotationalEntropyLoss::RotationalEntropyLoss ( const RotationalEntropyLoss & fr )

Copy constructor

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

Destructor.

Member Function Documentation

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

Calculates and returns the component's energy.

Reimplemented from BALL::ScoringComponent.

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

Clear method.

Reimplemented from BALL::ScoringComponent.

void BALL::RotationalEntropyLoss::cycleDFS_	(	const Atom *	atom,
		HashSet< const Atom * > &	visited,
		HashSet< const Bond * > &	tree,
		std::stack< const Bond * > &	possible_cycle_bonds,
		HashSet< const Bond * > &	cycle_bonds,
		int &	cycle_count
	)			`[private]`

bool BALL::RotationalEntropyLoss::frozenBondsDFS_	(	const Atom *	atom,
		HashSet< const Atom * > &	visited
	)			`[private]`

void BALL::RotationalEntropyLoss::heavyAtomsDFS_	(	const Atom *	atom,
		const Bond *	bond,
		HashSet< const Atom * > &	visited,
		int &	heavy_atom_count,
		int &	nonlip_heavy_atom_count
	)			`[private]`