rdkit.Geometry.rdGeometry.UniformGrid3D_

Package rdkit :: Package Geometry :: Module rdGeometry :: Class UniformGrid3D_ |
[hide private]
[frames] | no frames]

# Class UniformGrid3D_

     object --+
              |
    ??.instance --+
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                 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 |
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__`, `__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(...) |
    CompareParams( (UniformGrid3D_)arg1, (UniformGrid3D_)arg2) -> bool :
        Compare the parameters between two grid object

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

### 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)