Package rdkit :: 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(...)
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__(...)

Inherited from unreachable.instance: __new__

Class Variables

[hide private]

__instance_size__ = 88

__safe_for_unpickling__ = True

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::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

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(...)

Overrides: object.__reduce__: (inherited documentation)

class UniformGrid3D_

CompareParams(...)

GetGridIndex(...)

GetGridIndices(...)

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(...)