Subsections


structure.mean

Image structure Image applications-education

Synopsis

Calculate the mean structure from all loaded models.

Defaults

structure.mean(pipes=None, models=None, molecules=None, atom_id=None, set_mol_name=None, set_model_num=None)

Keyword arguments

pipes: The data pipes containing structures to average.

models: The list of models for each data pipe containing structures to average. The number of elements must match the pipes argument. If no models are given, then all will be used.

molecules: The list of molecules for each data pipe to average. This allows differently named molecules in the same or different data pipes to be averaged. The number of elements must match the pipes argument. If no molecules are given, then all will be used.

atom_id: The atom identification string of the coordinates of interest. This can be used to restrict the averaged structure to one atom per residue, for example.

set_mol_name: Set the optional name of the averaged molecule.

set_model_num: Set the optional model number of the averaged molecule.

Description

This will calculate and store the mean structure from a collection of related molecules. If a new molecule name or model number is not supplied, the mean structure will replace all the models in the internal structural object. This is provided as a structural aid, specifically for superimposition purposes.


The relax user manual (PDF), created 2016-10-28.