diff --git a/package/AUTHORS b/package/AUTHORS index 7e87950245e..6168416987b 100644 --- a/package/AUTHORS +++ b/package/AUTHORS @@ -133,6 +133,7 @@ Chronological list of authors - Hao Tian - Hugo MacDermott-Opeskin - Anshul Angaria + - Shubham Sharma diff --git a/package/CHANGELOG b/package/CHANGELOG index 46ee8181641..f100fb9e587 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -15,7 +15,8 @@ The rules for this file: ------------------------------------------------------------------------------ mm/dd/yy richardjgowers, kain88-de, lilyminium, p-j-smith, bdice, joaomcteixeira, PicoCentauri, davidercruz, jbarnoud, RMeli, IAlibay, mtiberti, CCook96, - Yuan-Yu, xiki-tempula, HTian1997, Iv-Hristov, hmacdope, AnshulAngaria + Yuan-Yu, xiki-tempula, HTian1997, Iv-Hristov, hmacdope, AnshulAngaria, + ss62171 * 0.21.0 @@ -58,6 +59,7 @@ Fixes argument. The directives parsed into bonds, angles, impropers, and dihedrals now match TPRParser. (PR #2408) * Added parmed to setup.py + * Fixed example docs for polymer persistence length (#2582) Enhancements * New analysis.hole2 module for HOLE interfacing. Contains a function (hole) diff --git a/package/MDAnalysis/analysis/polymer.py b/package/MDAnalysis/analysis/polymer.py index e699628c38b..b85010f1d6f 100644 --- a/package/MDAnalysis/analysis/polymer.py +++ b/package/MDAnalysis/analysis/polymer.py @@ -48,16 +48,16 @@ # so we can select the chains by using the .fragments attribute chains = u.atoms.fragments # select only the backbone atoms for each chain - backbones = [chain.select_atoms('not name O* H') for chain in chains] + backbones = [chain.select_atoms('not name O* H*') for chain in chains] # sort the chains, removing any non-backbone atoms sorted_backbones = [polymer.sort_backbone(bb) for bb in backbones] - lp = polymer.PersistenceLength(sorted_backbones) + persistence_length = polymer.PersistenceLength(sorted_backbones) # Run the analysis, this will average over all polymer chains # and all timesteps in trajectory - lp = lp.run() - print('The persistence length is: {}'.format(lp.pl)) + persistence_length = persistence_length.run() + print('The persistence length is: {}'.format(persistence_length.lp)) # always check the visualisation of this: - lp.plot() + persistence_length.plot() """ from __future__ import division, absolute_import