RDCode: RDGeom::UniformGrid3D Class Reference

# RDGeom::UniformGrid3D Class Reference

`#include <UniformGrid3D.h>`

Inheritance diagram for RDGeom::UniformGrid3D:

List of all members.

## 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=0)
| 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 ()
int | getGridPointIndex (const Point3D &point) const
| Get the index of the grid point closest to point.
int | getVal (const Point3D &point) const
| Get the value at the grid point closest to the specified point.
unsigned int | getVal (unsigned int pointId) const
| Get the value at a specified grid point.
void | setVal (const Point3D &point, unsigned int val)
| Set the value at the grid point closest to the specified point.
Point3D | getGridPointLoc (unsigned int pointId) const
| get the location of the specified grid point
void | setVal (unsigned int pointId, unsigned int val)
| Set the value at the specified grid point.
unsigned int | getSize () const
| 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
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
| 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

## Detailed Description

Definition at line 14 of file UniformGrid3D.h.

## Constructor & Destructor Documentation

RDGeom::UniformGrid3D::UniformGrid3D | ( | double | dimX,
|  | double | dimY,
|  | double | dimZ,
|  | double | spacing = `0.5`,
|  | RDKit::DiscreteValueVect::DiscreteValueType | valType = `RDKit::DiscreteValueVect::TWOBITVALUE`,
|  | const RDGeom::Point3D * | offset = `0` |
| ) |  |  | `[inline]`

ctor

Definition at line 33 of file UniformGrid3D.h.

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

copy ctor

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

construct from a string pickle

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

construct from a text pickle

RDGeom::UniformGrid3D::~UniformGrid3D | ( |  | ) |

## Member Function Documentation

int RDGeom::UniformGrid3D::getGridPointIndex | ( | const Point3D & | point | ) | const`[virtual]`

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.

int RDGeom::UniformGrid3D::getVal | ( | const Point3D & | point | ) | const`[virtual]`

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.

unsigned int RDGeom::UniformGrid3D::getVal | ( | unsigned int | pointId | ) | const`[virtual]`

Get the value at a specified grid point.

Returns:
  the unsigned integer value

Implements RDGeom::Grid3D.

void RDGeom::UniformGrid3D::setVal | ( | const Point3D & | point,
|  | unsigned int | val |
| ) |  |  | `[virtual]`

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.

Point3D RDGeom::UniformGrid3D::getGridPointLoc | ( | unsigned int | pointId | ) | const`[virtual]`

get the location of the specified grid point

Implements RDGeom::Grid3D.

void RDGeom::UniformGrid3D::setVal | ( | unsigned int | pointId,
|  | unsigned int | val |
| ) |  |  | `[virtual]`

Set the value at the specified grid point.

Implements RDGeom::Grid3D.

unsigned int RDGeom::UniformGrid3D::getSize | ( |  | ) | const`[inline, virtual]`

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

Implements RDGeom::Grid3D.

Definition at line 79 of file UniformGrid3D.h.

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

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

unsigned int RDGeom::UniformGrid3D::getNumX | ( |  | ) | const`[inline]`

get the number of grid points along x-axis

Definition at line 103 of file UniformGrid3D.h.

unsigned int RDGeom::UniformGrid3D::getNumY | ( |  | ) | const`[inline]`

get the number of grid points along y-axis

Definition at line 106 of file UniformGrid3D.h.

unsigned int RDGeom::UniformGrid3D::getNumZ | ( |  | ) | const`[inline]`

get the number of grid points along z-axis

Definition at line 109 of file UniformGrid3D.h.

const Point3D& RDGeom::UniformGrid3D::getOffset | ( |  | ) | const`[inline]`

get the grid's offset

Definition at line 112 of file UniformGrid3D.h.

double RDGeom::UniformGrid3D::getSpacing | ( |  | ) | const`[inline]`

get the grid's spacing

Definition at line 115 of file UniformGrid3D.h.

const RDKit::DiscreteValueVect* RDGeom::UniformGrid3D::getOccupancyVect | ( |  | ) | const`[inline, virtual]`

return a const pointer to our occupancy vector

Implements RDGeom::Grid3D.

Definition at line 118 of file UniformGrid3D.h.

virtual bool RDGeom::UniformGrid3D::compareParams | ( | const UniformGrid3D & | other | ) | const`[virtual]`

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

Referenced by 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.

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.

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.

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.

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

create and return a pickle

UniformGrid3D RDGeom::UniformGrid3D::operator & | ( | const UniformGrid3D & | other | ) | const`[inline]`

Definition at line 147 of file UniformGrid3D.h.

References compareParams(), RDKit::DiscreteValueVect::getValueType(), and PRECONDITION.

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

- UniformGrid3D.h