The modelcif.data Python module

Classes to track inputs/outputs of modeling protocols.

See also modelcif.protocol.Step.

class modelcif.data.Data(name, details=None)

Some part of the system that is input or output by part of the modeling protocol, and/or stored in a file.

Usually a subclass is passed to modelcif.protocol.Step to describe the input or output, or to modelcif.associated.File to point to where the data are stored:

• A database of possible template sequences/structures to construct or search (modelcif.ReferenceDatabase)

• A template structure (modelcif.Template)

• The sequence of the target (modelcif.Entity)

• A target-template alignment (modelcif.alignment)

• Target structure coordinates (modelcif.model.Model)

However, this class can also be used directly to describe other kinds of input/output data.

Parameters:

• name (str) – A short name for the data.

• details (str) – A longer description of the data.

class modelcif.data.DataGroup(iterable=(), /)

A number of Data objects that are grouped together.

This class can be used to group together multiple Data objects if a given modeling protocol step consumes or generates multiple pieces of data. See modelcif.protocol.Step. It behaves like a regular Python list.