Quaternary symmetry calculation edge-case #1120
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…th and led to IllegalArgumentException. Also: improved logging
josemduarte
commented
Dec 8, 2025
| if (thisAligned.isEmpty() && otherAligned.isEmpty()) { | ||
| logger.warn("No equivalent aligned atoms found between SubunitClusters {} via structure alignment. Will not merge the second one into the first.", pairName); | ||
| return false; | ||
| } |
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This is the fix. The rest are formatting and logging improvements.
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When computing symmetry with structural clustering for 9y9z an
IllegalArgumentExceptionwas occurring inQuatSymmetrySubunits. Also added some logging improvements.