BALL 1.5.0
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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 ()
 
ScoreGridoperator[] (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 ()
 
PharmacophoreConstraintgetPharmacophoreConstraint ()
 
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

◆ ScoreGridSet() [1/4]

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
sizethe number of cells on each axis

◆ ScoreGridSet() [2/4]

BALL::ScoreGridSet::ScoreGridSet ( GridBasedScoring * gbs)

◆ ScoreGridSet() [3/4]

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 .

◆ ScoreGridSet() [4/4]

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.

◆ ~ScoreGridSet()

BALL::ScoreGridSet::~ScoreGridSet ( )

Member Function Documentation

◆ binaryRead()

void BALL::ScoreGridSet::binaryRead ( std::istream & input)

◆ binaryWrite()

void BALL::ScoreGridSet::binaryWrite ( std::ostream & output)

◆ clearData()

void BALL::ScoreGridSet::clearData ( )

Reset all grid cells to zero.

◆ convertToRegularData3DGrids()

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*.

◆ disable()

void BALL::ScoreGridSet::disable ( )

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

◆ enable()

void BALL::ScoreGridSet::enable ( )

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

◆ getCenter()

Vector3 BALL::ScoreGridSet::getCenter ( )

return the geometrical center of this ScoreGridSet

◆ getGridScore()

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

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

Parameters
ifset to true, linear interpolation between the neighboring grid cells is done

◆ getHashGrid()

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

◆ getOrigin()

Vector3 BALL::ScoreGridSet::getOrigin ( )

return the origin of this ScoreGridSet

◆ getPharmacophoreConstraint()

PharmacophoreConstraint * BALL::ScoreGridSet::getPharmacophoreConstraint ( )

◆ isEnabled()

bool BALL::ScoreGridSet::isEnabled ( )

◆ moveTo()

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

◆ noGrids()

Size BALL::ScoreGridSet::noGrids ( )

◆ operator+=()

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!

◆ operator-=()

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!

◆ operator[]()

ScoreGrid & BALL::ScoreGridSet::operator[] ( int i)

◆ readFromFile()

void BALL::ScoreGridSet::readFromFile ( std::istream & input)

◆ saveToFile()

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

◆ setHashGrid()

void BALL::ScoreGridSet::setHashGrid ( HashGrid3< Atom * > * hashgrid)

◆ setParameters()

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

◆ setPharmacophoreConstraint()

void BALL::ScoreGridSet::setPharmacophoreConstraint ( PharmacophoreConstraint * phc)

◆ sizeX()

Size BALL::ScoreGridSet::sizeX ( )

◆ sizeY()

Size BALL::ScoreGridSet::sizeY ( )

◆ sizeZ()

Size BALL::ScoreGridSet::sizeZ ( )

◆ transform()

void BALL::ScoreGridSet::transform ( TMatrix4x4< float > & t)

Friends And Related Symbol Documentation

◆ GridBasedScoring

friend class GridBasedScoring
friend

Definition at line 177 of file scoreGridSet.h.

Member Data Documentation

◆ interaction_no_scale_

double BALL::ScoreGridSet::interaction_no_scale_

Definition at line 114 of file scoreGridSet.h.

◆ name

String BALL::ScoreGridSet::name

Definition at line 109 of file scoreGridSet.h.

◆ reference_interactions

Size BALL::ScoreGridSet::reference_interactions

the average number of interactions per reference ligand atom

Definition at line 112 of file scoreGridSet.h.