diff --git a/docs/source/api.rst b/docs/source/api.rst index aebbd0d..00a15bc 100644 --- a/docs/source/api.rst +++ b/docs/source/api.rst @@ -1,8 +1,4 @@ API Documentation ================= -.. autosummary:: - :toctree: autosummary - :recursive: - - helanal +.. automodule:: helanal.helanal diff --git a/docs/source/getting_started.rst b/docs/source/getting_started.rst index d9054ee..7c955b8 100644 --- a/docs/source/getting_started.rst +++ b/docs/source/getting_started.rst @@ -1,4 +1,38 @@ Getting Started =============== -This page details how to get started with helanal. +Installation +------------ +*TBA* + + +Example use +----------- +Import MDAnalysis and helanal:: + + import MDAnalysis as mda + from MDAnalysis.tests.datafiles import PSF, DCD + import helanal + +You can pass in a single selection:: + + u = mda.Universe(PSF, DCD) + hel = helanl.HELANAL(u, select='name CA and resnum 161-187') + hel.run() + +All computed properties are available in ``.results``:: + + print(hel.results.summary) + +Alternatively, you can analyse several helices at once by passing +in multiple selection strings:: + + hel2 = helanal.HELANAL(u, select=('name CA and resnum 100-160', + 'name CA and resnum 200-230')) + +The :func:`helix_analysis` function will carry out helix analysis on +atom positions, treating each row of coordinates as an alpha-carbon +equivalent:: + + hel_xyz = helanal.helix_analysis(u.atoms.positions, ref_axis=[0, 0, 1]) + diff --git a/docs/source/index.rst b/docs/source/index.rst index b274b07..0e8f0d7 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -6,6 +6,26 @@ Welcome to helanal's documentation! ========================================================= +This module contains code to analyse protein helices using the +HELANAL_ algorithm +([Bansal2000]_ , [Sugeta1967]_ ). + +HELANAL_ quantifies the geometry of helices in proteins on the basis of their +Cα atoms. It can determine local structural features such as the local +helical twist and rise, virtual torsion angle, local helix origins and +bending angles between successive local helix axes. + +.. _HELANAL: https://pubmed.ncbi.nlm.nih.gov/10798526/ + +.. [Sugeta1967] Sugeta, H. and Miyazawa, T. 1967. General method for + calculating helical parameters of polymer chains from bond lengths, bond + angles and internal rotation angles. *Biopolymers* 5 673 - 679 + +.. [Bansal2000] Bansal M, Kumar S, Velavan R. 2000. + HELANAL - A program to characterise helix geometry in proteins. + *J Biomol Struct Dyn.* 17(5):811-819. + + .. toctree:: :maxdepth: 2 :caption: Contents: diff --git a/helanal/helanal.py b/helanal/helanal.py index aaad65e..2a97468 100644 --- a/helanal/helanal.py +++ b/helanal/helanal.py @@ -1,3 +1,27 @@ +# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*- +# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 +# +# +# MDAnalysis --- https://www.mdanalysis.org +# Copyright (c) 2006-2017 The MDAnalysis Development Team and contributors +# (see the file AUTHORS for the full list of names) +# +# Released under the GNU Public Licence, v2 or any higher version +# +# Please cite your use of MDAnalysis in published work: +# +# R. J. Gowers, M. Linke, J. Barnoud, T. J. E. Reddy, M. N. Melo, S. L. Seyler, +# D. L. Dotson, J. Domanski, S. Buchoux, I. M. Kenney, and O. Beckstein. +# MDAnalysis: A Python package for the rapid analysis of molecular dynamics +# simulations. In S. Benthall and S. Rostrup editors, Proceedings of the 15th +# Python in Science Conference, pages 102-109, Austin, TX, 2016. SciPy. +# doi: 10.25080/majora-629e541a-00e +# +# N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein. +# MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. +# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 +# + """ HELANAL --- analysis of protein helices ======================================= @@ -21,6 +45,22 @@ HELANAL - A program to characterise helix geometry in proteins. *J Biomol Struct Dyn.* 17(5):811-819. + +Classes +------- + +.. autoclass:: HELANAL + + +Functions +--------- + +.. autofunction:: helix_analysis + +.. autofunction:: vector_of_best_fit + +.. autofunction:: local_screw_angles + """ import warnings