A crystal built from chiral molecules - any protein - has no glide plane and no inversion
centre, so where the search names a group carrying a glide, the group that crystal could
actually have is a different one. The run knows both and printed only the adopted one as a key.
SOHNCKE_SPACE_GROUP= is written whenever a space group was determined, and repeats
SPACE_GROUP_NAME= where no glide was found. That repetition is the point: a key that appears
only sometimes has to be tested for before it can be read, and the reader this is for - someone
who knows their sample is a protein and wants the answer their sample can have - should be able
to grep one name without first deciding what the run concluded.
REPORT_VERSION is 12.
Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EFEJG6WBQv8th4UJFNe53N
leonarski_fandClaude Opus 5
de1b9299cb
