Package Geometry :: Module rdGeometry :: Class UniformGrid3D_

Class UniformGrid3D_

 object --+    
          |    
??.instance --+
              |
             UniformGrid3D_

Class to represent a uniform three-dimensional
cubic grid. Each grid point can store a poisitive integer value. For the sake
of efficiency these value can either be binary, fit in 2, 4, 8 or 16 bits

Instance Methods

[hide private]

CompareParams(...)
Compare the parameters between two grid object...

GetGridPointIndex(...)
Get the index to the grid point closest to the specified point...

GetGridPointLoc(...)
Get the location of the specified grid point...

GetNumX(...)
Get the number of grid points along x-axis...

GetNumY(...)
Get the number of grid points along y-axis...

GetNumZ(...)
Get the number of grid points along z-axis...

GetOccupancyVect(...)
Get the occupancy vector for the grid...

GetOffset(...)
Get the location of the center of the grid...

GetSize(...)
Get the size of the grid (number of grid points)...

GetSpacing(...)
Get the grid spacing...

GetVal(...)
Get the value at the specified grid point...

GetValPoint(...)
Get the value at the closest grid point...

SetSphereOccupancy(...)
Set the occupancy on the grid for a sphere or specified radius...

SetVal(...)
Set the value at the specified grid point...

SetValPoint(...)
Set the value at grid point closest to the specified point...

__getinitargs__(...)
C++ signature:...

__iadd__(...)
C++ signature:...

__iand__(...)
C++ signature:...

__init__(...)
pickle constructor...

__ior__(...)
C++ signature:...

__isub__(...)
C++ signature:...

__reduce__(...)
helper for pickle

Inherited from unreachable.instance: __new__

Inherited from object: __delattr__, __getattribute__, __hash__, __reduce_ex__, __repr__, __setattr__, __str__

Class Variables

[hide private]

__instance_size__ = 64

__safe_for_unpickling__ = True

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

CompareParams(...)

Compare the parameters between two grid object
C++ signature:
    CompareParams(RDGeom::UniformGrid3D {lvalue}, RDGeom::UniformGrid3D) -> bool

GetGridPointIndex(...)

Get the index to the grid point closest to the specified point
C++ signature:
    GetGridPointIndex(RDGeom::UniformGrid3D {lvalue}, RDGeom::Point3D) -> int

GetGridPointLoc(...)

Get the location of the specified grid point
C++ signature:
    GetGridPointLoc(RDGeom::UniformGrid3D {lvalue}, unsigned int) -> RDGeom::Point3D

GetNumX(...)

Get the number of grid points along x-axis
C++ signature:
    GetNumX(RDGeom::UniformGrid3D {lvalue}) -> unsigned int

GetNumY(...)

Get the number of grid points along y-axis
C++ signature:
    GetNumY(RDGeom::UniformGrid3D {lvalue}) -> unsigned int

GetNumZ(...)

Get the number of grid points along z-axis
C++ signature:
    GetNumZ(RDGeom::UniformGrid3D {lvalue}) -> unsigned int

GetOccupancyVect(...)

Get the occupancy vector for the grid
C++ signature:
    GetOccupancyVect(RDGeom::UniformGrid3D {lvalue}) -> RDKit::DiscreteValueVect const*

GetOffset(...)

Get the location of the center of the grid
C++ signature:
    GetOffset(RDGeom::UniformGrid3D {lvalue}) -> RDGeom::Point3D

GetSize(...)

Get the size of the grid (number of grid points)
C++ signature:
    GetSize(RDGeom::UniformGrid3D {lvalue}) -> unsigned int

GetSpacing(...)

Get the grid spacing
C++ signature:
    GetSpacing(RDGeom::UniformGrid3D {lvalue}) -> double

GetVal(...)

Get the value at the specified grid point
C++ signature:
    GetVal(RDGeom::UniformGrid3D, unsigned int) -> int

GetValPoint(...)

Get the value at the closest grid point
C++ signature:
    GetValPoint(RDGeom::UniformGrid3D, RDGeom::Point3D) -> int

SetSphereOccupancy(...)

Set the occupancy on the grid for a sphere or specified radius
 and multiple layers around this sphere, with decreasing values of 
occupancy

C++ signature:
    SetSphereOccupancy(RDGeom::UniformGrid3D {lvalue} self, RDGeom::Point3D center, double radius, double stepSize, int maxLayers=-1, bool ignoreOutOfBound=True) -> void*

SetVal(...)

Set the value at the specified grid point
C++ signature:
    SetVal(RDGeom::UniformGrid3D {lvalue}, unsigned int, unsigned int) -> void*

SetValPoint(...)

Set the value at grid point closest to the specified point
C++ signature:
    SetValPoint(RDGeom::UniformGrid3D {lvalue}, RDGeom::Point3D, unsigned int) -> void*

getinitargs(...)

C++ signature:
__getinitargs__(RDGeom::UniformGrid3D) -> boost::python::tuple

iadd(...)

C++ signature:
__iadd__(boost::python::back_reference<RDGeom::UniformGrid3D&>, RDGeom::UniformGrid3D) -> _object*

iand(...)

C++ signature:
__iand__(boost::python::back_reference<RDGeom::UniformGrid3D&>, RDGeom::UniformGrid3D) -> _object*

init(...)
(Constructor)

pickle constructor
C++ signature:
    __init__(_object*, std::string) -> void*

Overrides: object.__init__

ior(...)

C++ signature:
__ior__(boost::python::back_reference<RDGeom::UniformGrid3D&>, RDGeom::UniformGrid3D) -> _object*

isub(...)

C++ signature:
__isub__(boost::python::back_reference<RDGeom::UniformGrid3D&>, RDGeom::UniformGrid3D) -> _object*

reduce(...)

helper for pickle

Overrides: object.__reduce__: (inherited documentation)

Class UniformGrid3D_

CompareParams(...)

GetGridPointIndex(...)

GetGridPointLoc(...)

GetNumX(...)

GetNumY(...)

GetNumZ(...)

GetOccupancyVect(...)

GetOffset(...)

GetSize(...)

GetSpacing(...)

GetVal(...)

GetValPoint(...)

SetSphereOccupancy(...)

SetVal(...)

SetValPoint(...)

__getinitargs__(...)

__iadd__(...)

__iand__(...)

__init__(...) (Constructor)

__ior__(...)

__isub__(...)

__reduce__(...)

getinitargs(...)

iadd(...)

iand(...)

init(...)
(Constructor)

ior(...)

isub(...)

reduce(...)