Wrong cube sizing #527
Merged
Wrong cube sizing #527
Conversation
This file contains hidden or 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
…r bounds and negative upper bounds Signed-off-by: Jordy Schifferstein <jordyschifferstein@hotmail.com> Signed-off-by: Jordy <jordyschifferstein@hotmail.com>
awvwgk
approved these changes
Oct 29, 2021
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Outdated suggestions cannot be applied.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.
When loading a .mol file containing coordinates where the lower bounds are positive like the upper bound or the upper bound is negative like the lower bound in the x, y and z direction, the formulas that determine the grid boundaries fail. This results in a much larger box being generated than needed for that molecule. I've changed the formulas in a way that encompasses all situations, so that the sign of the loaded coordinates is irrelevant.
Signed-off-by: Jordy Schifferstein jordyschifferstein@hotmail.com