Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Static Public Attributes | Properties | List of all members
CDPL.Shape.GaussianShapeFunction Class Reference
+ Inheritance diagram for CDPL.Shape.GaussianShapeFunction:

Public Member Functions

None __init__ ()
 Initializes the GaussianShapeFunction instance.
 
None __init__ (GaussianShape shape)
 Initializes the GaussianShapeFunction instance. More...
 
None __init__ (GaussianShapeFunction func)
 Initializes a copy of the GaussianShapeFunction instance func. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
GaussianShapeFunction assign (GaussianShapeFunction func)
 Replaces the current state of self with a copy of the state of the GaussianShapeFunction instance func. More...
 
None setShape (GaussianShape shape)
 
GaussianShape getShape ()
 
None setMaxOrder (int max_order)
 
int getMaxOrder ()
 
None setDistanceCutoff (float cutoff)
 
float getDistanceCutoff ()
 
None reset ()
 
None transform (Math.Matrix4D xform)
 
None getElementPositions (Math.Vector3DArray coords)
 
Math.Vector3D getElementPosition (int idx)
 
float calcVolume ()
 
float calcDensity (Math.Vector3D pos)
 
float calcSurfaceArea ()
 
float calcSurfaceArea (int elem_idx)
 
None calcCentroid (Math.Vector3D ctr)
 
None calcQuadrupoleTensor (Math.Vector3D ctr, Math.Matrix3D quad_tensor)
 

Static Public Attributes

int DEF_MAX_PRODUCT_ORDER = 6
 
float DEF_DISTANCE_CUTOFF = 0.0
 

Properties

 objectID = property(getObjectID)
 
 shape = property(getShape, setShape)
 
 volume = property(calcVolume)
 
 surfaceArea = property(calcSurfaceArea)
 
 maxOrder = property(getMaxOrder, setMaxOrder)
 
 distCutoff = property(getDistanceCutoff, setDistanceCutoff)
 

Constructor & Destructor Documentation

◆ __init__() [1/2]

None CDPL.Shape.GaussianShapeFunction.__init__ ( GaussianShape  shape)

Initializes the GaussianShapeFunction instance.

Parameters
shape

◆ __init__() [2/2]

None CDPL.Shape.GaussianShapeFunction.__init__ ( GaussianShapeFunction  func)

Initializes a copy of the GaussianShapeFunction instance func.

Parameters
funcThe GaussianShapeFunction instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.Shape.GaussianShapeFunction.getObjectID ( )

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python GaussianShapeFunction instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two GaussianShapeFunction instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns
The numeric ID of the internally referenced C++ class instance.

◆ assign()

GaussianShapeFunction CDPL.Shape.GaussianShapeFunction.assign ( GaussianShapeFunction  func)

Replaces the current state of self with a copy of the state of the GaussianShapeFunction instance func.

Parameters
funcThe GaussianShapeFunction instance to copy.
Returns
self

◆ setShape()

None CDPL.Shape.GaussianShapeFunction.setShape ( GaussianShape  shape)
Parameters
shape

◆ getShape()

GaussianShape CDPL.Shape.GaussianShapeFunction.getShape ( )
Returns

◆ setMaxOrder()

None CDPL.Shape.GaussianShapeFunction.setMaxOrder ( int  max_order)
Parameters
max_order

◆ getMaxOrder()

int CDPL.Shape.GaussianShapeFunction.getMaxOrder ( )
Returns

◆ setDistanceCutoff()

None CDPL.Shape.GaussianShapeFunction.setDistanceCutoff ( float  cutoff)
Parameters
cutoff

◆ getDistanceCutoff()

float CDPL.Shape.GaussianShapeFunction.getDistanceCutoff ( )
Returns

◆ transform()

None CDPL.Shape.GaussianShapeFunction.transform ( Math.Matrix4D  xform)
Parameters
xform

◆ getElementPositions()

None CDPL.Shape.GaussianShapeFunction.getElementPositions ( Math.Vector3DArray  coords)
Parameters
coords

◆ getElementPosition()

Math.Vector3D CDPL.Shape.GaussianShapeFunction.getElementPosition ( int  idx)
Parameters
idx
Returns

◆ calcVolume()

float CDPL.Shape.GaussianShapeFunction.calcVolume ( )
Returns

◆ calcDensity()

float CDPL.Shape.GaussianShapeFunction.calcDensity ( Math.Vector3D  pos)
Parameters
pos
Returns

◆ calcSurfaceArea() [1/2]

float CDPL.Shape.GaussianShapeFunction.calcSurfaceArea ( )
Returns

◆ calcSurfaceArea() [2/2]

float CDPL.Shape.GaussianShapeFunction.calcSurfaceArea ( int  elem_idx)
Parameters
elem_idx
Returns

◆ calcCentroid()

None CDPL.Shape.GaussianShapeFunction.calcCentroid ( Math.Vector3D  ctr)
Parameters
ctr

◆ calcQuadrupoleTensor()

None CDPL.Shape.GaussianShapeFunction.calcQuadrupoleTensor ( Math.Vector3D  ctr,
Math.Matrix3D  quad_tensor 
)
Parameters
ctr
quad_tensor