#include <UniformGrid3D.h>

Inheritance diagram for RDGeom::UniformGrid3D:

Public Member Functions
	UniformGrid3D (double dimX, double dimY, double dimZ, double spacing=0.5, RDKit::DiscreteValueVect::DiscreteValueType valType=RDKit::DiscreteValueVect::TWOBITVALUE, const RDGeom::Point3D *offset=nullptr)
	ctor

	UniformGrid3D (const UniformGrid3D &other)
	copy ctor

	UniformGrid3D (const std::string &pkl)
	construct from a string pickle

	UniformGrid3D (const char *pkl, unsigned int)
	construct from a text pickle

UniformGrid3D &	operator= (const UniformGrid3D &other)

	~UniformGrid3D () override

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

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

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

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

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

void	setVal (unsigned int pointId, unsigned int 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)

void	setSphereOccupancy (const Point3D &center, double radius, double stepSize, int maxNumLayers=-1, bool ignoreOutOfBound=true)
	set the occupancy for a multi-layered sphere

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

double	getSpacing () const
	get the grid's spacing

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

virtual bool	compareParams (const UniformGrid3D &other) const
	returns true if the grid `other` has parameters compatible with ours.

UniformGrid3D &	operator\|= (const UniformGrid3D &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.

UniformGrid3D &	operator&= (const UniformGrid3D &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.

UniformGrid3D &	operator+= (const UniformGrid3D &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.

UniformGrid3D &	operator-= (const UniformGrid3D &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

UniformGrid3D	operator& (const UniformGrid3D &other) const

Public Member Functions inherited from RDGeom::Grid3D< RDKit::DiscreteValueVect, int, unsigned int >
virtual	~Grid3D ()

Detailed Description

Definition at line 20 of file UniformGrid3D.h.

Constructor & Destructor Documentation

◆ UniformGrid3D() [1/4]

RDGeom::UniformGrid3D::UniformGrid3D	(	double	dimX,
		double	dimY,
		double	dimZ,
		double	spacing = `0.5`,
		RDKit::DiscreteValueVect::DiscreteValueType	valType = `RDKit::DiscreteValueVect::TWOBITVALUE`,
		const RDGeom::Point3D *	offset = `nullptr`
	)

inline

ctor

Definition at line 39 of file UniformGrid3D.h.

◆ UniformGrid3D() [2/4]

RDGeom::UniformGrid3D::UniformGrid3D ( const UniformGrid3D & other )

copy ctor

◆ UniformGrid3D() [3/4]

RDGeom::UniformGrid3D::UniformGrid3D ( const std::string & pkl )

construct from a string pickle

◆ UniformGrid3D() [4/4]

RDGeom::UniformGrid3D::UniformGrid3D	(	const char *	pkl,
		unsigned int
	)

construct from a text pickle

◆ ~UniformGrid3D()

RDGeom::UniformGrid3D::~UniformGrid3D ( )

override

Member Function Documentation

◆ compareParams()

virtual bool RDGeom::UniformGrid3D::compareParams ( const UniformGrid3D & other ) const

virtual

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

◆ getGridIndex()

int RDGeom::UniformGrid3D::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::UniformGrid3D::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::UniformGrid3D::getGridPointIndex ( const 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::DiscreteValueVect, int, unsigned int >.

◆ getGridPointLoc()

Point3D RDGeom::UniformGrid3D::getGridPointLoc ( unsigned int pointId ) const

overridevirtual

get the location of the specified grid point

Implements RDGeom::Grid3D< RDKit::DiscreteValueVect, int, unsigned int >.

◆ getNumX()

unsigned int RDGeom::UniformGrid3D::getNumX ( ) const

inline

get the number of grid points along x-axis

Definition at line 119 of file UniformGrid3D.h.

◆ getNumY()

unsigned int RDGeom::UniformGrid3D::getNumY ( ) const

inline

get the number of grid points along y-axis

Definition at line 122 of file UniformGrid3D.h.

◆ getNumZ()

unsigned int RDGeom::UniformGrid3D::getNumZ ( ) const

inline

get the number of grid points along z-axis

Definition at line 125 of file UniformGrid3D.h.

◆ getOccupancyVect()

const RDKit::DiscreteValueVect * RDGeom::UniformGrid3D::getOccupancyVect ( ) const

inlineoverridevirtual

return a const pointer to our occupancy vector

Implements RDGeom::Grid3D< RDKit::DiscreteValueVect, int, unsigned int >.

Definition at line 134 of file UniformGrid3D.h.

◆ getOffset()

const Point3D & RDGeom::UniformGrid3D::getOffset ( ) const

inline

get the grid's offset

Definition at line 128 of file UniformGrid3D.h.

◆ getSize()

unsigned int RDGeom::UniformGrid3D::getSize ( ) const

inlineoverridevirtual

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

Implements RDGeom::Grid3D< RDKit::DiscreteValueVect, int, unsigned int >.

Definition at line 87 of file UniformGrid3D.h.

◆ getSpacing()

double RDGeom::UniformGrid3D::getSpacing ( ) const

inline

get the grid's spacing

Definition at line 131 of file UniformGrid3D.h.

◆ getVal() [1/2]

int RDGeom::UniformGrid3D::getVal ( const Point3D & point ) const

overridevirtual

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

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

Implements RDGeom::Grid3D< RDKit::DiscreteValueVect, int, unsigned int >.

◆ getVal() [2/2]

unsigned int RDGeom::UniformGrid3D::getVal ( unsigned int pointId ) const

overridevirtual

Get the value at a specified grid point.

Returns: the unsigned integer value

Implements RDGeom::Grid3D< RDKit::DiscreteValueVect, int, unsigned int >.

◆ operator&()

UniformGrid3D RDGeom::UniformGrid3D::operator& ( const UniformGrid3D & other ) const

inline

Definition at line 165 of file UniformGrid3D.h.

References PRECONDITION.

◆ operator&=()

UniformGrid3D & RDGeom::UniformGrid3D::operator&= ( const UniformGrid3D & 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+=()

UniformGrid3D & RDGeom::UniformGrid3D::operator+= ( const UniformGrid3D & 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-=()

UniformGrid3D & RDGeom::UniformGrid3D::operator-= ( const UniformGrid3D & 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=()

UniformGrid3D & RDGeom::UniformGrid3D::operator= ( const UniformGrid3D & other )

◆ operator|=()

UniformGrid3D & RDGeom::UniformGrid3D::operator|= ( const UniformGrid3D & 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.

◆ setSphereOccupancy()

void RDGeom::UniformGrid3D::setSphereOccupancy	(	const Point3D &	center,
		double	radius,
		double	stepSize,
		int	maxNumLayers = `-1`,
		bool	ignoreOutOfBound = `true`
	)

set the occupancy for a multi-layered sphere

This function encodes the occupancy for a sphere and multiple layers around it

Parameters

center	location of the sphere center
radius	Radius of the base sphere
stepSize	thickness of each layer on top of the base sphere
maxNumLayers	maximum number of layers, if -1 this is determined by the number of bits used per grid points in the storage
ignoreOutOfBound	if true, ignore if center is outside the grid, otherwise throw an exception

◆ setVal() [1/2]

void RDGeom::UniformGrid3D::setVal	(	const Point3D &	point,
		unsigned int	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::DiscreteValueVect, int, unsigned int >.

◆ setVal() [2/2]

void RDGeom::UniformGrid3D::setVal	(	unsigned int	pointId,
		unsigned int	val
	)

overridevirtual

Set the value at the specified grid point.

Implements RDGeom::Grid3D< RDKit::DiscreteValueVect, int, unsigned int >.

◆ toString()

std::string RDGeom::UniformGrid3D::toString ( ) const

create and return a pickle

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

UniformGrid3D.h

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ UniformGrid3D() [1/4]

◆ UniformGrid3D() [2/4]

◆ UniformGrid3D() [3/4]

◆ UniformGrid3D() [4/4]

◆ ~UniformGrid3D()

Member Function Documentation

◆ compareParams()

◆ getGridIndex()

◆ getGridIndices()

◆ getGridPointIndex()

◆ getGridPointLoc()

◆ getNumX()

◆ getNumY()

◆ getNumZ()

◆ getOccupancyVect()

◆ getOffset()

◆ getSize()

◆ getSpacing()

◆ getVal() [1/2]

◆ getVal() [2/2]

◆ operator&()

◆ operator&=()

◆ operator+=()

◆ operator-=()

◆ operator=()

◆ operator|=()

◆ setSphereOccupancy()

◆ setVal() [1/2]

◆ setVal() [2/2]

◆ toString()