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scoreGridSet.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMMON_SCOREGRIDSET
#define BALL_SCORING_COMMON_SCOREGRIDSET
#include <BALL/MATHS/vector3.h>
#include <BALL/SCORING/COMMON/gridBasedScoring.h>
#include <BALL/DATATYPE/regularData3D.h>
#include <BALL/DOCKING/COMMON/constraints.h>
namespace BALL
{
typedef vector<vector<vector<double> > > ScoreGrid;
class GridBasedScoring;
class BALL_EXPORT ScoreGridSet
{
public:
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 members: -------------
String name;
Size reference_interactions;
double interaction_no_scale_;
private:
std::map<String, int>* getAtomTypesMap();
String getGridAtomTypeName(int grid_id);
bool is_reference_;
Vector3 origin_;
Vector3 original_origin_;
double resolution_;
bool enforce_grid_boundaries_;
double out_of_grid_penalty_;
bool enabled_;
std::vector<ScoreGrid*>* score_grids_;
Size size_x;
Size size_y;
Size size_z;
bool transformed_;
void initializeEmptyGrids(int no = -1);
GridBasedScoring* parent;
bool new_hashgrid_;
TMatrix4x4<float> T_;
TMatrix4x4<float> T_i_;
HashGrid3<Atom*>* hashgrid_;
std::map<BALL::String, int> atom_types_map_no_parent_;
PharmacophoreConstraint* pharm_constraint_;
friend class GridBasedScoring;
};
}
#endif // BALL_SCORING_COMMON_SCOREGRIDSET
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::GridBasedScoring
Definition gridBasedScoring.h:22
BALL::HashGrid3
Three-dimensional Hash Grid Class.
Definition hashGrid.h:755
BALL::PharmacophoreConstraint
Definition constraints.h:146
BALL::ScoreGridSet::moveTo
void moveTo(Vector3 &destination)
BALL::ScoreGridSet::getGridScore
double getGridScore(Size grid, Vector3 position, bool interpolation)
BALL::ScoreGridSet::setHashGrid
void setHashGrid(HashGrid3< Atom * > *hashgrid)
BALL::ScoreGridSet::saveToFile
void saveToFile(std::ostream &output, String receptor_name)
BALL::ScoreGridSet::disable
void disable()
BALL::ScoreGridSet::getPharmacophoreConstraint
PharmacophoreConstraint * getPharmacophoreConstraint()
BALL::ScoreGridSet::setPharmacophoreConstraint
void setPharmacophoreConstraint(PharmacophoreConstraint *phc)
BALL::ScoreGridSet::convertToRegularData3DGrids
std::list< std::pair< String, BALL::RegularData3D * > > convertToRegularData3DGrids()
BALL::ScoreGridSet::getCenter
Vector3 getCenter()
BALL::ScoreGridSet::interaction_no_scale_
double interaction_no_scale_
Definition scoreGridSet.h:114
BALL::ScoreGridSet::setParameters
void setParameters(bool enforce_grid_boundaries, double out_of_grid_penalty, double interaction_no_scale)
BALL::ScoreGridSet::readFromFile
void readFromFile(std::istream &input)
BALL::ScoreGridSet::getOrigin
Vector3 getOrigin()
BALL::ScoreGridSet::sizeX
Size sizeX()
BALL::ScoreGridSet::GridBasedScoring
friend class GridBasedScoring
Definition scoreGridSet.h:177
BALL::ScoreGridSet::enable
void enable()
BALL::ScoreGridSet::noGrids
Size noGrids()
BALL::ScoreGridSet::ScoreGridSet
ScoreGridSet(GridBasedScoring *gbs, Vector3 &v_origin, Vector3 &size, double &resolution)
BALL::ScoreGridSet::isEnabled
bool isEnabled()
BALL::ScoreGridSet::binaryRead
void binaryRead(std::istream &input)
BALL::ScoreGridSet::transform
void transform(TMatrix4x4< float > &t)
BALL::ScoreGridSet::operator[]
ScoreGrid & operator[](int i)
BALL::ScoreGridSet::ScoreGridSet
ScoreGridSet()
BALL::ScoreGridSet::~ScoreGridSet
~ScoreGridSet()
BALL::ScoreGridSet::ScoreGridSet
ScoreGridSet(GridBasedScoring *gbs)
BALL::ScoreGridSet::sizeY
Size sizeY()
BALL::ScoreGridSet::getHashGrid
HashGrid3< Atom * > * getHashGrid()
BALL::ScoreGridSet::name
String name
Definition scoreGridSet.h:109
BALL::ScoreGridSet::ScoreGridSet
ScoreGridSet(ScoreGridSet *sgs)
BALL::ScoreGridSet::sizeZ
Size sizeZ()
BALL::ScoreGridSet::reference_interactions
Size reference_interactions
Definition scoreGridSet.h:112
BALL::ScoreGridSet::clearData
void clearData()
BALL::ScoreGridSet::binaryWrite
void binaryWrite(std::ostream &output)
BALL::String
Definition string.h:57
BALL::TMatrix4x4
Default Type.
Definition matrix44.h:68
constraints.h
gridBasedScoring.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::ScoreGrid
vector< vector< vector< double > > > ScoreGrid
Definition scoreGridSet.h:17
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084
regularData3D.h
vector3.h