Skip to content

Accept bond lists#2379

Merged
richardjgowers merged 3 commits intoMDAnalysis:developfrom
lilyminium:accept-bond-lists
Oct 28, 2019
Merged

Accept bond lists#2379
richardjgowers merged 3 commits intoMDAnalysis:developfrom
lilyminium:accept-bond-lists

Conversation

@lilyminium
Copy link
Member

Fixes #2373

Changes made in this Pull Request:

  • Connections (bonds, angles, dihedrals, impropers) can be instantiated from a list of atom indices
  • Values are checked for type and number of atoms
  • added tests

Hopefully these checks aren't too slow.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

@codecov
Copy link

codecov bot commented Oct 28, 2019

Codecov Report

Merging #2379 into develop will decrease coverage by <.01%.
The diff coverage is 75%.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop    #2379      +/-   ##
===========================================
- Coverage     89.9%   89.89%   -0.01%     
===========================================
  Files          173      173              
  Lines        21795    21802       +7     
  Branches      2863     2865       +2     
===========================================
+ Hits         19594    19599       +5     
- Misses        1609     1610       +1     
- Partials       592      593       +1
Impacted Files Coverage Δ
package/MDAnalysis/core/topologyattrs.py 97.53% <75%> (-0.27%) ⬇️

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 6f88517...0d02c43. Read the comment docs.

@richardjgowers richardjgowers merged commit f044278 into MDAnalysis:develop Oct 28, 2019
@richardjgowers
Copy link
Member

thanks @lilyminium

@lilyminium lilyminium deleted the accept-bond-lists branch April 14, 2020 08:14
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Accept lists for bond indices, raise warning/error when add_TopologyAttr gets something unusable

2 participants