Skip to content

Fix AmberParm.from_structure with CMAPs#1233

Merged
swails merged 2 commits into
ParmEd:masterfrom
swails:bugfix/fix-amber-with-cmap
Feb 18, 2022
Merged

Fix AmberParm.from_structure with CMAPs#1233
swails merged 2 commits into
ParmEd:masterfrom
swails:bugfix/fix-amber-with-cmap

Conversation

@swails

@swails swails commented Feb 18, 2022

Copy link
Copy Markdown
Contributor

AmberParm.from_structure would fail when converting a topology of some sort that contained only a CMAP, despite this being a now-supported potential term in canonical Amber topology files.

This was already properly supported when reading Amber topology files, but not when converting from another format. This adds a test and fixes that shortcoming.

Fixes #1228

@swails swails merged commit c848e17 into ParmEd:master Feb 18, 2022
@swails swails deleted the bugfix/fix-amber-with-cmap branch February 18, 2022 18:11
swails added a commit to swails/ParmEd that referenced this pull request Feb 18, 2022
* Add a test that fails with the current bug

* Fix the bug
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.

Amber19SB and cmaps

1 participant