#include <UniformRealValueGrid3D.h>

Inheritance diagram for RDGeom::UniformRealValueGrid3D:

Public Member Functions
	UniformRealValueGrid3D ()

	UniformRealValueGrid3D (double dimX, double dimY, double dimZ, double spacing=0.5, const RDGeom::Point3D offset=nullptr, const RDKit::RealValueVect data=nullptr)
	ctor

	UniformRealValueGrid3D (const UniformRealValueGrid3D &other)

UniformRealValueGrid3D &	operator= (const UniformRealValueGrid3D &other)

	UniformRealValueGrid3D (const std::string &pkl)
	construct from a string pickle

	UniformRealValueGrid3D (const char *pkl, unsigned int)
	construct from a text pickle

int	getGridPointIndex (const RDGeom::Point3D &point) const override
	Get the index of the grid point closest to point.

double	getVal (const RDGeom::Point3D &point) const override
	Get the value at the grid point closest to the specified point.

double	getVal (unsigned int pointId) const override
	Get the value at a specified grid point.

void	setVal (const RDGeom::Point3D &point, double val) override
	Set the value at the grid point closest to the specified point.

RDGeom::Point3D	getGridPointLoc (unsigned int pointId) const override
	get the location of the specified grid point

void	setVal (unsigned int pointId, double val) override
	Set the value at the specified grid point.

unsigned int	getSize () const override
	get the size of the grid (number of grid points)

int	getGridIndex (unsigned int xi, unsigned int yi, unsigned int zi) const
	get the index of the grid point given the x, y, z indices

void	getGridIndices (unsigned int idx, unsigned int &xi, unsigned int &yi, unsigned int &zi) const
	get the x, y, and z indices of a grid-point index

unsigned int	getNumX () const
	get the number of grid points along x-axis

unsigned int	getNumY () const
	get the number of grid points along y-axis

unsigned int	getNumZ () const
	get the number of grid points along z-axis

const RDGeom::Point3D &	getOffset () const
	get the grid's offset

double	getSpacing () const
	get the grid's spacing

const RDKit::RealValueVect *	getOccupancyVect () const override
	return a const pointer to our occupancy vector

const std::vector< double > &	getData () const
	brief returns raw vector

std::vector< double > &	getData ()

bool	compareParams (const UniformRealValueGrid3D &other) const
	returns true if the grid `other` has parameters compatible with ours.

bool	compareVectors (const UniformRealValueGrid3D &other) const
	returns true if the grid `other` has the same values as ours.

bool	compareGrids (const UniformRealValueGrid3D &other) const
	returns true if the grid `other` has the same parameters and values as ours.

UniformRealValueGrid3D &	operator\|= (const UniformRealValueGrid3D &other)
	calculates the union between the data on this grid and that on `other`. This grid is modified. NOTE that the grids must have the same parameters.

UniformRealValueGrid3D &	operator&= (const UniformRealValueGrid3D &other)
	calculates the intersection between the data on this grid and that on `other`. This grid is modified. NOTE that the grids must have the same parameters.

UniformRealValueGrid3D &	operator+= (const UniformRealValueGrid3D &other)
	calculates the sum of the data on this grid and that on `other`. This grid is modified. NOTE that the grids must have the same parameters.

UniformRealValueGrid3D &	operator-= (const UniformRealValueGrid3D &other)
	calculates the difference between the data on this grid and that on `other`. This grid is modified. NOTE that the grids must have the same parameters.

std::string	toString () const
	create and return a pickle

Public Member Functions inherited from RDGeom::Grid3D< RDKit::RealValueVect, double, double >
virtual	~Grid3D ()

Detailed Description

Definition at line 20 of file UniformRealValueGrid3D.h.

Constructor & Destructor Documentation

◆ UniformRealValueGrid3D() [1/5]

RDGeom::UniformRealValueGrid3D::UniformRealValueGrid3D ( )

inline

Definition at line 23 of file UniformRealValueGrid3D.h.

◆ UniformRealValueGrid3D() [2/5]

RDGeom::UniformRealValueGrid3D::UniformRealValueGrid3D	(	double	dimX,
		double	dimY,
		double	dimZ,
		double	spacing = `0.5`,
		const RDGeom::Point3D *	offset = `nullptr`,
		const RDKit::RealValueVect *	data = `nullptr`
	)

inline

ctor

Definition at line 38 of file UniformRealValueGrid3D.h.

◆ UniformRealValueGrid3D() [3/5]

RDGeom::UniformRealValueGrid3D::UniformRealValueGrid3D ( const UniformRealValueGrid3D & other )

◆ UniformRealValueGrid3D() [4/5]

RDGeom::UniformRealValueGrid3D::UniformRealValueGrid3D ( const std::string & pkl )

construct from a string pickle

◆ UniformRealValueGrid3D() [5/5]

RDGeom::UniformRealValueGrid3D::UniformRealValueGrid3D	(	const char *	pkl,
		unsigned int
	)

construct from a text pickle

Member Function Documentation

◆ compareGrids()

bool RDGeom::UniformRealValueGrid3D::compareGrids ( const UniformRealValueGrid3D & other ) const

returns true if the grid other has the same parameters and values as ours.

◆ compareParams()

bool RDGeom::UniformRealValueGrid3D::compareParams ( const UniformRealValueGrid3D & other ) const

returns true if the grid other has parameters compatible with ours.

◆ compareVectors()

bool RDGeom::UniformRealValueGrid3D::compareVectors ( const UniformRealValueGrid3D & other ) const

returns true if the grid other has the same values as ours.

◆ getData() [1/2]

std::vector< double > & RDGeom::UniformRealValueGrid3D::getData ( )

inline

Definition at line 118 of file UniformRealValueGrid3D.h.

◆ getData() [2/2]

const std::vector< double > & RDGeom::UniformRealValueGrid3D::getData ( ) const

inline

brief returns raw vector

Definition at line 117 of file UniformRealValueGrid3D.h.

Referenced by RDMIF::calculateDescriptors().

◆ getGridIndex()

int RDGeom::UniformRealValueGrid3D::getGridIndex	(	unsigned int	xi,
		unsigned int	yi,
		unsigned int	zi
	)		const

get the index of the grid point given the x, y, z indices

Returns: the integer value, -1 if the indices are outside the grid

◆ getGridIndices()

void RDGeom::UniformRealValueGrid3D::getGridIndices	(	unsigned int	idx,
		unsigned int &	xi,
		unsigned int &	yi,
		unsigned int &	zi
	)		const

get the x, y, and z indices of a grid-point index

◆ getGridPointIndex()

int RDGeom::UniformRealValueGrid3D::getGridPointIndex ( const RDGeom::Point3D & point ) const

overridevirtual

Get the index of the grid point closest to point.

Returns: the integer index, -1 if the specified point is outside the grid

Implements RDGeom::Grid3D< RDKit::RealValueVect, double, double >.

◆ getGridPointLoc()

RDGeom::Point3D RDGeom::UniformRealValueGrid3D::getGridPointLoc ( unsigned int pointId ) const

overridevirtual

get the location of the specified grid point

Implements RDGeom::Grid3D< RDKit::RealValueVect, double, double >.

◆ getNumX()

unsigned int RDGeom::UniformRealValueGrid3D::getNumX ( ) const

inline

get the number of grid points along x-axis

Definition at line 97 of file UniformRealValueGrid3D.h.

Referenced by RDMIF::calculateDescriptors().

◆ getNumY()

unsigned int RDGeom::UniformRealValueGrid3D::getNumY ( ) const

inline

get the number of grid points along y-axis

Definition at line 100 of file UniformRealValueGrid3D.h.

Referenced by RDMIF::calculateDescriptors().

◆ getNumZ()

unsigned int RDGeom::UniformRealValueGrid3D::getNumZ ( ) const

inline

get the number of grid points along z-axis

Definition at line 103 of file UniformRealValueGrid3D.h.

Referenced by RDMIF::calculateDescriptors().

◆ getOccupancyVect()

const RDKit::RealValueVect * RDGeom::UniformRealValueGrid3D::getOccupancyVect ( ) const

inlineoverridevirtual

return a const pointer to our occupancy vector

Implements RDGeom::Grid3D< RDKit::RealValueVect, double, double >.

Definition at line 112 of file UniformRealValueGrid3D.h.

◆ getOffset()

const RDGeom::Point3D & RDGeom::UniformRealValueGrid3D::getOffset ( ) const

inline

get the grid's offset

Definition at line 106 of file UniformRealValueGrid3D.h.

Referenced by RDMIF::calculateDescriptors().

◆ getSize()

unsigned int RDGeom::UniformRealValueGrid3D::getSize ( ) const

inlineoverridevirtual

get the size of the grid (number of grid points)

Implements RDGeom::Grid3D< RDKit::RealValueVect, double, double >.

Definition at line 84 of file UniformRealValueGrid3D.h.

Referenced by RDMIF::calculateDescriptors().

◆ getSpacing()

double RDGeom::UniformRealValueGrid3D::getSpacing ( ) const

inline

get the grid's spacing

Definition at line 109 of file UniformRealValueGrid3D.h.

Referenced by RDMIF::calculateDescriptors().

◆ getVal() [1/2]

double RDGeom::UniformRealValueGrid3D::getVal ( const RDGeom::Point3D & point ) const

overridevirtual

Get the value at the grid point closest to the specified point.

Returns: the double value, -1 if the specified index is outside the grid

Implements RDGeom::Grid3D< RDKit::RealValueVect, double, double >.

◆ getVal() [2/2]

double RDGeom::UniformRealValueGrid3D::getVal ( unsigned int pointId ) const

overridevirtual

Get the value at a specified grid point.

Returns: the double value

Implements RDGeom::Grid3D< RDKit::RealValueVect, double, double >.

◆ operator&=()

UniformRealValueGrid3D & RDGeom::UniformRealValueGrid3D::operator&= ( const UniformRealValueGrid3D & other )

calculates the intersection between the data on this grid and that on other. This grid is modified. NOTE that the grids must have the same parameters.

◆ operator+=()

UniformRealValueGrid3D & RDGeom::UniformRealValueGrid3D::operator+= ( const UniformRealValueGrid3D & other )

calculates the sum of the data on this grid and that on other. This grid is modified. NOTE that the grids must have the same parameters.

◆ operator-=()

UniformRealValueGrid3D & RDGeom::UniformRealValueGrid3D::operator-= ( const UniformRealValueGrid3D & other )

calculates the difference between the data on this grid and that on other. This grid is modified. NOTE that the grids must have the same parameters.

◆ operator=()

UniformRealValueGrid3D & RDGeom::UniformRealValueGrid3D::operator= ( const UniformRealValueGrid3D & other )

◆ operator|=()

UniformRealValueGrid3D & RDGeom::UniformRealValueGrid3D::operator|= ( const UniformRealValueGrid3D & other )

calculates the union between the data on this grid and that on other. This grid is modified. NOTE that the grids must have the same parameters.

◆ setVal() [1/2]

void RDGeom::UniformRealValueGrid3D::setVal	(	const RDGeom::Point3D &	point,
		double	val
	)

overridevirtual

Set the value at the grid point closest to the specified point.

doesn't do anything if the point is outside the grid

Implements RDGeom::Grid3D< RDKit::RealValueVect, double, double >.

◆ setVal() [2/2]

void RDGeom::UniformRealValueGrid3D::setVal	(	unsigned int	pointId,
		double	val
	)

overridevirtual

Set the value at the specified grid point.

Implements RDGeom::Grid3D< RDKit::RealValueVect, double, double >.

◆ toString()

std::string RDGeom::UniformRealValueGrid3D::toString ( ) const

create and return a pickle

The documentation for this class was generated from the following file:

UniformRealValueGrid3D.h

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ UniformRealValueGrid3D() [1/5]

◆ UniformRealValueGrid3D() [2/5]

◆ UniformRealValueGrid3D() [3/5]

◆ UniformRealValueGrid3D() [4/5]

◆ UniformRealValueGrid3D() [5/5]

Member Function Documentation

◆ compareGrids()

◆ compareParams()

◆ compareVectors()

◆ getData() [1/2]

◆ getData() [2/2]

◆ getGridIndex()

◆ getGridIndices()

◆ getGridPointIndex()

◆ getGridPointLoc()

◆ getNumX()

◆ getNumY()

◆ getNumZ()

◆ getOccupancyVect()

◆ getOffset()

◆ getSize()

◆ getSpacing()

◆ getVal() [1/2]

◆ getVal() [2/2]

◆ operator&=()

◆ operator+=()

◆ operator-=()

◆ operator=()

◆ operator|=()

◆ setVal() [1/2]

◆ setVal() [2/2]

◆ toString()