CDPL.ConfGen.ConformerData Class Reference

Container for the 3D coordinates of a generated conformer plus its associated energy value. More...

Inheritance diagram for CDPL.ConfGen.ConformerData:

Public Member Functions
None	__init__ ()
	Constructs an empty ConformerData instance with zero energy.
None	__init__ (ConformerData data)
	Initializes a copy of the ConformerData instance data. More...
None	__init__ (Math.Vector3DArray coords, float energy=0.0)
	Constructs the ConformerData instance with the given coordinates and energy. More...
None	swap (ConformerData data)
	Swaps the contents (coordinates and energy) of this instance with data. More...
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 ()
	Returns the energy value. More...
None	setEnergy (float energy)
	Sets the energy value. More...
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)

Detailed Description

Container for the 3D coordinates of a generated conformer plus its associated energy value.

ConformerData extends Math.Vector3DArray with an energy field that is filled by force field-based conformer generation steps.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ConfGen.ConformerData.__init__

(

ConformerData

data

)

Initializes a copy of the ConformerData instance data.

Parameters

data	The ConformerData instance to copy.

__init__() [2/2]

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

Constructs the ConformerData instance with the given coordinates and energy.

Parameters

coords	The 3D coordinate vectors of the conformer.
energy	The energy value to assign.

Member Function Documentation

swap()

None CDPL.ConfGen.ConformerData.swap

(

ConformerData

data

)

Swaps the contents (coordinates and energy) of this instance with data.

Parameters

data	The other ConformerData instance.

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

data	The 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

coords

The Vector3DArray instance to copy.

Returns

self

getEnergy()

float CDPL.ConfGen.ConformerData.getEnergy

(

)

Returns the energy value.

Returns

The currently stored energy value.

setEnergy()

None CDPL.ConfGen.ConformerData.setEnergy

(

float

energy

)

Sets the energy value.

Parameters

energy

The new energy value.