bmrb.software

Synopsis

Specify the software used in the analysis.

Defaults

bmrb.software(name=None, version=None, url=None, vendor_name=None, cite_ids=None, tasks=None)

Keyword arguments

name: The name of the software program utilised.

version: The version of the software, if applicable.

url: The web address of the software.

vendor_name: The name of the company or person behind the program.

cite_ids: A list of the BMRB citation ID numbers.

tasks: A list of all the tasks performed by the software.

Description

This user function allows the software used in the analysis to be specified in full detail.

For the tasks list, this should be a python list of strings (e.g. [`spectral processing']). Although not restricted to these, the values suggested by the BMRB are:

 `chemical shift assignment',

 `chemical shift calculation',

 `collection',

 `data analysis',

 `geometry optimization',

 `peak picking',

 `processing',

 `refinement',

 `structure solution'

Prompt examples

For BMRB deposition, to say that Sparky was used in the analysis, type:

[numbers=none]
relax> cite_id = bmrb.citation(authors=[["Tom", "Goddard", "T.", "D."], ["D", "Kneller", "D.", "G."]], title="Goddard, T. D. and Kneller, D. G., SPARKY 3, University of California, San Francisco."

[numbers=none]
relax> bmrb.software("Sparky", version="3.110", url="http://www.cgl.ucsf.edu/home/sparky/", vendor_name="Goddard, T. D.", cite_ids=[cite_id], tasks=["spectral analysis"])