Skip to content
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

Make atomic displacement parameters optional #451

Merged
merged 7 commits into from
Jul 2, 2024
Merged

Make atomic displacement parameters optional #451

merged 7 commits into from
Jul 2, 2024

Conversation

mlund
Copy link
Owner

@mlund mlund commented Jul 2, 2024

This adds default dp and dprot to the atomic translation move. This is done by letting the corresponding atomic values be optional (double -> std::optional<double>). Previously, all atomic displacements were by default zero. With this change they are instead not defined. If the move encounters a particle with undefined dp/dprot it will use user-defined default values, which by default are set to zero. Therefore the default behavior is the same as before, but the user can now define default values without having to update numerous particle definitions.

@mlund mlund merged commit 371cb7c into master Jul 2, 2024
1 check passed
@mlund mlund deleted the optional-dp branch July 2, 2024 09:18
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant