Package rdkit :: Package Geometry :: Module rdGeometry :: Class UniformGrid3D_
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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(...)
CompareParams( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> bool : Compare the parameters between two grid object
 
GetGridIndex(...)
GetGridIndex( (UniformGrid3D_)arg1, (int)arg2, (int)arg3, (int)arg4) -> int : Get the index to the grid point with the three integer indices provided
 
GetGridIndices(...)
GetGridIndices( (UniformGrid3D_)arg1, (int)arg2) -> tuple : Returns the integer indices of the grid index provided.
 
GetGridPointIndex(...)
GetGridPointIndex( (UniformGrid3D_)arg1, (Point3D)arg2) -> int : Get the index to the grid point closest to the specified point
 
GetGridPointLoc(...)
GetGridPointLoc( (UniformGrid3D_)arg1, (int)arg2) -> Point3D : Get the location of the specified grid point
 
GetNumX(...)
GetNumX( (UniformGrid3D_)arg1) -> int : Get the number of grid points along x-axis
 
GetNumY(...)
GetNumY( (UniformGrid3D_)arg1) -> int : Get the number of grid points along y-axis
 
GetNumZ(...)
GetNumZ( (UniformGrid3D_)arg1) -> int : Get the number of grid points along z-axis
 
GetOccupancyVect(...)
GetOccupancyVect( (UniformGrid3D_)arg1) -> DiscreteValueVect : Get the occupancy vector for the grid
 
GetOffset(...)
GetOffset( (UniformGrid3D_)arg1) -> Point3D : Get the location of the center of the grid
 
GetSize(...)
GetSize( (UniformGrid3D_)arg1) -> int : Get the size of the grid (number of grid points)
 
GetSpacing(...)
GetSpacing( (UniformGrid3D_)arg1) -> float : Get the grid spacing
 
GetVal(...)
GetVal( (UniformGrid3D_)arg1, (int)arg2) -> int : Get the value at the specified grid point
 
GetValPoint(...)
GetValPoint( (UniformGrid3D_)arg1, (Point3D)arg2) -> int : Get the value at the closest grid point
 
SetSphereOccupancy(...)
SetSphereOccupancy( (UniformGrid3D_)self, (Point3D)center, (float)radius, (float)stepSize [, (int)maxLayers=-1 [, (bool)ignoreOutOfBound=True]]) -> None : Set the occupancy on the grid for a sphere or specified radius and multiple layers around this sphere, with decreasing values of occupancy
 
SetVal(...)
SetVal( (UniformGrid3D_)arg1, (int)arg2, (int)arg3) -> None : Set the value at the specified grid point
 
SetValPoint(...)
SetValPoint( (UniformGrid3D_)arg1, (Point3D)arg2, (int)arg3) -> None : Set the value at grid point closest to the specified point
 
__getinitargs__(...)
__getinitargs__( (UniformGrid3D_)arg1) -> tuple :
 
__iadd__(...)
__iadd__( (object)arg1, (UniformGrid3D_)arg2) -> object :
 
__iand__(...)
__iand__( (object)arg1, (UniformGrid3D_)arg2) -> object :
 
__init__(...)
__init__( (object)arg1, (str)arg2) -> None : pickle constructor
 
__ior__(...)
__ior__( (object)arg1, (UniformGrid3D_)arg2) -> object :
 
__isub__(...)
__isub__( (object)arg1, (UniformGrid3D_)arg2) -> object :
 
__reduce__(...)
helper for pickle

Inherited from unreachable.instance: __new__

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

Class Variables [hide private]
  __instance_size__ = 88
  __safe_for_unpickling__ = True
Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

CompareParams(...)

 

CompareParams( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> bool :
    Compare the parameters between two grid object

    C++ signature :
        bool CompareParams(RDGeom::UniformGrid3D {lvalue},RDGeom::UniformGrid3D)

GetGridIndex(...)

 

GetGridIndex( (UniformGrid3D_)arg1, (int)arg2, (int)arg3, (int)arg4) -> int :
    Get the index to the grid point with the three integer indices provided

    C++ signature :
        int GetGridIndex(RDGeom::UniformGrid3D {lvalue},unsigned int,unsigned int,unsigned int)

GetGridIndices(...)

 

GetGridIndices( (UniformGrid3D_)arg1, (int)arg2) -> tuple :
    Returns the integer indices of the grid index provided.

    C++ signature :
        boost::python::tuple GetGridIndices(RDGeom::UniformGrid3D,unsigned int)

GetGridPointIndex(...)

 

GetGridPointIndex( (UniformGrid3D_)arg1, (Point3D)arg2) -> int :
    Get the index to the grid point closest to the specified point

    C++ signature :
        int GetGridPointIndex(RDGeom::UniformGrid3D {lvalue},RDGeom::Point3D)

GetGridPointLoc(...)

 

GetGridPointLoc( (UniformGrid3D_)arg1, (int)arg2) -> Point3D :
    Get the location of the specified grid point

    C++ signature :
        RDGeom::Point3D GetGridPointLoc(RDGeom::UniformGrid3D {lvalue},unsigned int)

GetNumX(...)

 

GetNumX( (UniformGrid3D_)arg1) -> int :
    Get the number of grid points along x-axis

    C++ signature :
        unsigned int GetNumX(RDGeom::UniformGrid3D {lvalue})

GetNumY(...)

 

GetNumY( (UniformGrid3D_)arg1) -> int :
    Get the number of grid points along y-axis

    C++ signature :
        unsigned int GetNumY(RDGeom::UniformGrid3D {lvalue})

GetNumZ(...)

 

GetNumZ( (UniformGrid3D_)arg1) -> int :
    Get the number of grid points along z-axis

    C++ signature :
        unsigned int GetNumZ(RDGeom::UniformGrid3D {lvalue})

GetOccupancyVect(...)

 

GetOccupancyVect( (UniformGrid3D_)arg1) -> DiscreteValueVect :
    Get the occupancy vector for the grid

    C++ signature :
        RDKit::DiscreteValueVect const* GetOccupancyVect(RDGeom::UniformGrid3D {lvalue})

GetOffset(...)

 

GetOffset( (UniformGrid3D_)arg1) -> Point3D :
    Get the location of the center of the grid

    C++ signature :
        RDGeom::Point3D GetOffset(RDGeom::UniformGrid3D {lvalue})

GetSize(...)

 

GetSize( (UniformGrid3D_)arg1) -> int :
    Get the size of the grid (number of grid points)

    C++ signature :
        unsigned int GetSize(RDGeom::UniformGrid3D {lvalue})

GetSpacing(...)

 

GetSpacing( (UniformGrid3D_)arg1) -> float :
    Get the grid spacing

    C++ signature :
        double GetSpacing(RDGeom::UniformGrid3D {lvalue})

GetVal(...)

 

GetVal( (UniformGrid3D_)arg1, (int)arg2) -> int :
    Get the value at the specified grid point

    C++ signature :
        int GetVal(RDGeom::UniformGrid3D,unsigned int)

GetValPoint(...)

 

GetValPoint( (UniformGrid3D_)arg1, (Point3D)arg2) -> int :
    Get the value at the closest grid point

    C++ signature :
        int GetValPoint(RDGeom::UniformGrid3D,RDGeom::Point3D)

SetSphereOccupancy(...)

 

SetSphereOccupancy( (UniformGrid3D_)self, (Point3D)center, (float)radius, (float)stepSize [, (int)maxLayers=-1 [, (bool)ignoreOutOfBound=True]]) -> None :
    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 :
        void SetSphereOccupancy(RDGeom::UniformGrid3D {lvalue},RDGeom::Point3D,double,double [,int=-1 [,bool=True]])

SetVal(...)

 

SetVal( (UniformGrid3D_)arg1, (int)arg2, (int)arg3) -> None :
    Set the value at the specified grid point

    C++ signature :
        void SetVal(RDGeom::UniformGrid3D {lvalue},unsigned int,unsigned int)

SetValPoint(...)

 

SetValPoint( (UniformGrid3D_)arg1, (Point3D)arg2, (int)arg3) -> None :
    Set the value at grid point closest to the specified point

    C++ signature :
        void SetValPoint(RDGeom::UniformGrid3D {lvalue},RDGeom::Point3D,unsigned int)

__getinitargs__(...)

 

__getinitargs__( (UniformGrid3D_)arg1) -> tuple :

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

__iadd__(...)

 

__iadd__( (object)arg1, (UniformGrid3D_)arg2) -> object :

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

__iand__(...)

 

__iand__( (object)arg1, (UniformGrid3D_)arg2) -> object :

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

__init__(...)
(Constructor)

 

__init__( (object)arg1, (str)arg2) -> None :
    pickle constructor

    C++ signature :
        void __init__(_object*,std::string)

Overrides: object.__init__

__ior__(...)

 

__ior__( (object)arg1, (UniformGrid3D_)arg2) -> object :

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

__isub__(...)

 

__isub__( (object)arg1, (UniformGrid3D_)arg2) -> object :

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

__reduce__(...)

 
helper for pickle

Overrides: object.__reduce__
(inherited documentation)