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

Public Member Functions

None __init__ ()
 Initializes the ConformerData instance.
 
None __init__ (ConformerData data)
 Initializes a copy of the ConformerData instance data. More...
 
None __init__ (Math.Vector3DArray coords, float energy=0.0)
 Initializes the ConformerData instance. More...
 
None swap (ConformerData data)
 
ConformerData assign (ConformerData data)
 Replaces the current state of self with a copy of the state of the ConformerData instance data. More...
 
ConformerData assign (Math.Vector3DArray coords)
 Replaces the current state of self with a copy of the state of the Vector3DArray instance coords. More...
 
float getEnergy ()
 
None setEnergy (float energy)
 
- Public Member Functions inherited from CDPL.Math.Vector3DArray
None __init__ (Vector3DArray array)
 Initializes a copy of the Vector3DArray instance array. More...
 
None __init__ (object a)
 Initializes the Vector3DArray instance. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
int getSize ()
 Returns the number of elements stored in the array. More...
 
bool isEmpty ()
 Tells whether the array is empty (getSize() == 0). More...
 
None resize (int num_elem, Vector3D value)
 Inserts or erases elements at the end so that the size becomes num_elem. More...
 
None reserve (int num_elem)
 Preallocates memory for (at least) num_elem elements. More...
 
int getCapacity ()
 Returns the number of elements for which memory has been allocated. More...
 
None clear ()
 Erases all elements.
 
Vector3DArray assign (Vector3DArray array)
 Replaces the current state of self with a copy of the state of the Vector3DArray instance array. More...
 
None assign (int num_elem, Vector3D value)
 This function fills the array with num_elem copies of the given value. More...
 
None assign (object a)
 Replaces the current state of self with a copy of the state of the object instance a. More...
 
None addElement (Vector3D value)
 Inserts a new element at the end of the array. More...
 
None addElements (Vector3DArray values)
 
None insertElement (int idx, Vector3D value)
 Inserts a new element before the location specified by the index idx. More...
 
None insertElements (int idx, int num_elem, Vector3D value)
 Inserts num_elem copies of value before the location specified by the index idx. More...
 
None insertElements (int index, Vector3DArray values)
 
None popLastElement ()
 Removes the last element of the array. More...
 
None removeElement (int idx)
 Removes the element at the position specified by the index idx. More...
 
None removeElements (int begin_idx, int end_idx)
 
Vector3D getFirstElement ()
 Returns a reference to the first element of the array. More...
 
Vector3D getLastElement ()
 Returns a reference to the last element of the array. More...
 
Vector3D getElement (int idx)
 Returns a reference to the element at index idx. More...
 
None setElement (int idx, Vector3D value)
 Assigns a new value to the element specified by the index idx. More...
 
object toArray (bool as_vec)
 
None __delitem__ (int idx)
 
Vector3D __getitem__ (int idx)
 
int __len__ ()
 
None __setitem__ (int index, Vector3D value)
 
bool __eq__ (object array)
 Returns the result of the comparison operation self == array. More...
 
bool __ne__ (object array)
 Returns the result of the comparison operation self != array. More...
 

Properties

 energy = property(getEnergy, setEnergy)
 
- Properties inherited from CDPL.Math.Vector3DArray
 objectID = property(getObjectID)
 
 size = property(getSize)
 

Constructor & Destructor Documentation

◆ __init__() [1/2]

None CDPL.ConfGen.ConformerData.__init__ ( ConformerData  data)

Initializes a copy of the ConformerData instance data.

Parameters
dataThe ConformerData instance to copy.

◆ __init__() [2/2]

None CDPL.ConfGen.ConformerData.__init__ ( Math.Vector3DArray  coords,
float   energy = 0.0 
)

Initializes the ConformerData instance.

Parameters
coords
energy

Member Function Documentation

◆ swap()

None CDPL.ConfGen.ConformerData.swap ( ConformerData  data)
Parameters
data

◆ assign() [1/2]

ConformerData CDPL.ConfGen.ConformerData.assign ( ConformerData  data)

Replaces the current state of self with a copy of the state of the ConformerData instance data.

Parameters
dataThe ConformerData instance to copy.
Returns
self

◆ assign() [2/2]

ConformerData CDPL.ConfGen.ConformerData.assign ( Math.Vector3DArray  coords)

Replaces the current state of self with a copy of the state of the Vector3DArray instance coords.

Parameters
coordsThe Vector3DArray instance to copy.
Returns
self

◆ getEnergy()

float CDPL.ConfGen.ConformerData.getEnergy ( )
Returns

◆ setEnergy()

None CDPL.ConfGen.ConformerData.setEnergy ( float  energy)
Parameters
energy