BALL::ScoreGridSet Class Reference

#include <BALL/SCORING/COMMON/scoreGridSet.h>

Public Member Functions
	ScoreGridSet (GridBasedScoring *gbs, Vector3 &v_origin, Vector3 &size, double &resolution)
	ScoreGridSet (GridBasedScoring *gbs)
	ScoreGridSet (ScoreGridSet *sgs)
	ScoreGridSet ()
	~ScoreGridSet ()
void	operator+= (ScoreGridSet &sgs)
void	operator-= (ScoreGridSet &sgs)
void	clearData ()
ScoreGrid &	operator[] (int i)
void	binaryWrite (std::ostream &output)
void	binaryRead (std::istream &input)
void	saveToFile (std::ostream &output, String receptor_name)
void	readFromFile (std::istream &input)
void	setHashGrid (HashGrid3< Atom * > *hashgrid)
HashGrid3< Atom * > *	getHashGrid ()
void	transform (TMatrix4x4< float > &t)
void	moveTo (Vector3 &destination)
double	getGridScore (Size grid, Vector3 position, bool interpolation)
Size	sizeX ()
Size	sizeY ()
Size	sizeZ ()
Size	noGrids ()
void	enable ()
void	disable ()
bool	isEnabled ()
Vector3	getOrigin ()
Vector3	getCenter ()
std::list< std::pair< String, BALL::RegularData3D * > >	convertToRegularData3DGrids ()
PharmacophoreConstraint *	getPharmacophoreConstraint ()
void	setPharmacophoreConstraint (PharmacophoreConstraint *phc)
void	setParameters (bool enforce_grid_boundaries, double out_of_grid_penalty, double interaction_no_scale)

Public Attributes
String	name
Size	reference_interactions
double	interaction_no_scale_

Friends
class	GridBasedScoring

Detailed Description

A ScoreGridSet is a set of grids that describes a specified area with one Grid for each AtomType

Definition at line 22 of file scoreGridSet.h.

Constructor & Destructor Documentation

BALL::ScoreGridSet::ScoreGridSet	(	GridBasedScoring *	gbs,
		Vector3 &	v_origin,
		Vector3 &	size,
		double &	resolution
	)

constructor. create a ScoreGridSet with the given given resolution, starting at the specified origin.

Parameters

size	the number of cells on each axis

BALL::ScoreGridSet::ScoreGridSet

(

GridBasedScoring *

gbs

)

BALL::ScoreGridSet::ScoreGridSet

(

ScoreGridSet *

sgs

)

creates a ScoreGridSet by use of an existing ScoreGridSet.
This can be helpful for using several ScoreGridSets for the same molecule .

BALL::ScoreGridSet::ScoreGridSet

(

)

Constructor for using a ScoreGridSet independent of a ScoringFunction. Use it only if you just want to read/write/examine grids without using the grids during scoring/docking.

BALL::ScoreGridSet::~ScoreGridSet

(

)

Member Function Documentation

void BALL::ScoreGridSet::binaryRead

(

std::istream &

input

)

void BALL::ScoreGridSet::binaryWrite

(

std::ostream &

output

)

void BALL::ScoreGridSet::clearData

(

)

Reset all grid cells to zero.

std::list<std::pair<String, BALL::RegularData3D*> > BALL::ScoreGridSet::convertToRegularData3DGrids

(

)

Converts the content of this object to RegularData3D grids, e.g. for visualization purposes. For each atom type, one RegularData3D grid is created.

Returns

a list containing pairs of grid name and RegularData3D*.

void BALL::ScoreGridSet::disable

(

)

disables the current ScoreGridSet, so that is is not taken into account when calculating scores

void BALL::ScoreGridSet::enable

(

)

enables the current ScoreGridSet, so that is is taken into account when calculating scores

Vector3 BALL::ScoreGridSet::getCenter

(

)

return the geometrical center of this ScoreGridSet

double BALL::ScoreGridSet::getGridScore	(	Size	grid,
		Vector3	position,
		bool	interpolation
	)

fetches the score for a given atom position from the specified ScoreGrid.

Parameters

if	set to true, linear interpolation between the neighboring grid cells is done

HashGrid3<Atom*>* BALL::ScoreGridSet::getHashGrid

(

)

Vector3 BALL::ScoreGridSet::getOrigin

(

)

return the origin of this ScoreGridSet

PharmacophoreConstraint* BALL::ScoreGridSet::getPharmacophoreConstraint

(

)

bool BALL::ScoreGridSet::isEnabled

(

)

void BALL::ScoreGridSet::moveTo

(

Vector3 &

destination

)

moves ( == translates, no rotation) the ScoreGridSet in such a way, that its center will be located at the given destination

Size BALL::ScoreGridSet::noGrids

(

)

void BALL::ScoreGridSet::operator+=

(

ScoreGridSet &

sgs

)

Add values of the given ScoreGridSet to this ScoreGridSet. Cells of the given ScoreGridSet that are locate outside of the range of this ScoreGridSet will be ignored ! Note that in order to be able to use this function, both ScoreGridSets must have been created for the same atom types!

void BALL::ScoreGridSet::operator-=

(

ScoreGridSet &

sgs

)

Substracts values of the given ScoreGridSet from this ScoreGridSet. Cells of the given ScoreGridSet that are locate outside of the range of this ScoreGridSet will be ignored ! Note that in order to be able to use this function, both ScoreGridSets must have been created for the same atom types!

ScoreGrid& BALL::ScoreGridSet::operator[]

(

int

i

)

void BALL::ScoreGridSet::readFromFile

(

std::istream &

input

)

void BALL::ScoreGridSet::saveToFile	(	std::ostream &	output,
		String	receptor_name
	)

void BALL::ScoreGridSet::setHashGrid

(

HashGrid3< Atom * > *

hashgrid

)

void BALL::ScoreGridSet::setParameters	(	bool	enforce_grid_boundaries,
		double	out_of_grid_penalty,
		double	interaction_no_scale
	)

void BALL::ScoreGridSet::setPharmacophoreConstraint

(

PharmacophoreConstraint *

phc

)

Size BALL::ScoreGridSet::sizeX

(

)

Size BALL::ScoreGridSet::sizeY

(

)

Size BALL::ScoreGridSet::sizeZ

(

)

void BALL::ScoreGridSet::transform

(

TMatrix4x4< float > &

t

)

Friends And Related Function Documentation

friend class GridBasedScoring

friend

Definition at line 177 of file scoreGridSet.h.

Member Data Documentation

double BALL::ScoreGridSet::interaction_no_scale_

Definition at line 114 of file scoreGridSet.h.

String BALL::ScoreGridSet::name

Definition at line 109 of file scoreGridSet.h.

Size BALL::ScoreGridSet::reference_interactions

the average number of interactions per reference ligand atom

Definition at line 112 of file scoreGridSet.h.