8000 Improve mdin parsing to not split restraintmask fields using '=' wildcard char by nffaruk · Pull Request #1369 · ParmEd/ParmEd · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content

Improve mdin parsing to not split restraintmask fields using '=' wildcard char #1369

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
merged 3 commits into from
Sep 21, 2024

Conversation

nffaruk
Copy link
Contributor
@nffaruk nffaruk commented Aug 27, 2024

The existing implementation of Amber mdin parsing splits fields at ',' and '=', but this causes issues with the restraintmask field that can use '=' for wildcards, e.g. '!@H=' would be used to do "don't restrain any H atom" (i.e. restrain only heavy atoms). So I've changed the splitting with regex and other checks for quoted field values.

@swails swails merged commit 6190e8d into ParmEd:master Sep 21, 2024
2 checks passed
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.

2 participants
0