Catch meanBondLen of 0.0 #6699
Merged
Catch meanBondLen of 0.0 #6699
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
greglandrum
reviewed
Sep 7, 2023
| @@ -481,6 +481,7 @@ void drawMolACS1996(MolDraw2D &drawer, const ROMol &mol, | |||
|
|
|||
| // **************************************************************************** | |||
| void setACS1996Options(MolDrawOptions &opts, double meanBondLen) { | |||
| PRECONDITION(meanBondLen > 0.0, "mean bond length <= 0 for ACS1996 mode") | |||
There was a problem hiding this comment.
I think this would be better as a ValueError than a PRECONDITION (which generally indicates a catastrophic programming failure, not bad input)
greglandrum
reviewed
Sep 7, 2023
| MolDraw2DSVG drawer(-1, -1); | ||
| auto reactIter = rxn->beginReactantTemplates(); | ||
| REQUIRE_THROWS(MolDraw2DUtils::setACS1996Options( |
There was a problem hiding this comment.
If the exception is changed to ValueError, then this should also check specifically for that exception type.
|
Good point. Change pushed. |
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Outdated suggestions cannot be applied.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.
Reference Issue
Fixes problem in discussion (not issue) #6683.
What does this implement/fix? Explain your changes.
Catches a zero mean bond length when setting the ACC1996 draw options.
Any other comments?