#include <UniformGrid3D.h>
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) | |
| 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 |
| void | setVal (unsigned int pointId, unsigned int val) |
| unsigned int | getSize () const |
| void | setSphereOccupancy (const Point3D ¢er, double radius, double stepSize, int maxNumLayers=-1, bool ignoreOutOfBound=true) |
| 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 |
| unsigned int | getNumY () const |
| unsigned int | getNumZ () const |
| const Point3D & | getOffset () const |
| double | getSpacing () const |
| const RDKit::DiscreteValueVect * | getOccupancyVect () const |
| 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 |
| UniformGrid3D | operator & (const UniformGrid3D &other) const |
Definition at line 14 of file UniformGrid3D.h.
| 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 | ( | ) |
| int RDGeom::UniformGrid3D::getGridPointIndex | ( | const Point3D & | point | ) | const [virtual] |
Get the index of the grid point closest to point.
Implements RDGeom::Grid3D.
| int RDGeom::UniformGrid3D::getVal | ( | const Point3D & | point | ) | const [virtual] |
Get the value at the grid point closest to the specified point.
Implements RDGeom::Grid3D.
| unsigned int RDGeom::UniformGrid3D::getVal | ( | unsigned int | pointId | ) | const [virtual] |
Get the value at a specified grid point.
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
| 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
| 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] |
| 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.
1.5.3