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

Speciation refactoring #410

Merged
merged 10 commits into from
Feb 28, 2022
Merged

Speciation refactoring #410

merged 10 commits into from
Feb 28, 2022

Conversation

mlund
Copy link
Owner

@mlund mlund commented Feb 28, 2022

This refactors the Speciation move and reaction class for increased flexibility and readability. In particular, this will make it easier to accommodate anisotropic particles and custom insertion policies.

  • split monstrous SpeciationMove into several sub-classes
  • base class for group (de)activation
  • shuffle more responsibility to ReactionData
  • Generalise bias energy due to e.g. internal bonds
  • Allow for easier implementation of custom position and orientation generation
  • Update manual

mlund added 10 commits February 25, 2022 15:33
This also adds a currently unused
helper class to determine if a given
reaction is possible.
This splits out the code for activating and
deactivating molecular and atomic groups.
@mlund mlund added enhancement 💪 code quality ⚙️ Code refactoring / restructuring labels Feb 28, 2022
@mlund mlund added this to the Version 2.6.0 milestone Feb 28, 2022
@mlund mlund merged commit a658b91 into master Feb 28, 2022
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
code quality ⚙️ Code refactoring / restructuring enhancement 💪
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant