Fixed pruning mozyme bond order matrix in subroutine mopac_record - solves an array overflow#318
Open
Honza-R wants to merge 2 commits into
Open
Fixed pruning mozyme bond order matrix in subroutine mopac_record - solves an array overflow#318Honza-R wants to merge 2 commits into
Honza-R wants to merge 2 commits into
Conversation
…ass 2 loop was modified to match pass 1 in order to prevent writting beyond the end of the bond_order array
Contributor
|
@Honza-R Note, as by commit c6eb1e6, your PR accidentally introduces trailing white space. It is just after The observation was possible thanks to vim amended by vim-better-whitespace; the editor's status line provided the note: 
|
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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
The code was writing beyond the end of the
bond_orderarray in the mozyme part of the mopac_record routine. This is caused by a mismatch between the 1st pass and 2nd pass loops. I suppose the 1st pass is correct, while the 2nd pass was writing the (i|i) term multiple times as it was in the loop over j. I reworked the 2nd pass loop to match pass 1, and it solved the issue.Status