Implemented the van der Waals radii inside the check distance function #51
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
A print statement was not removed
jonathan-schoeps
requested review from
marcelmbn and
thfroitzheim
as code owners
A typo in the `.toml` file is fixed
marcelmbn
requested changes
Oct 2, 2024
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
…/MindlessGen into dev/dist_covalent_radii
marcelmbn
previously approved these changes
Oct 2, 2024
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
marcelmbn
approved these changes
Oct 2, 2024
Closed
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
According to #42 the covalent radii are now used to calculate the minimal bond length instead of a global threshold. Furthermore the scaling factor for the van der Waals radii are accessible via the
.tomlfile and as a flag.