The page named phenix, REFMAC, POINTLESS, AIMLESS, careless and SHELXC a dozen
times without one command line, and left unstated the three facts those
programs stop on: the free-flag convention (0=work 1=free; REFMAC needs
FREE 1), the phenix label choice the double intensity array forces, and the
unmerged file's header symmetry and sort order (determined group, sorted
H K L M/ISYM BATCH - WriteReflections.cpp sorts it). A new 'Taking the data
onward' section carries the worked lines, the careless column renames
(BGVAR is a variance), and the Phaser SGALTERNATIVE keywords for the
enantiomorph the report leaves open. The POINTLESS series trap now names
ALLOW OUTOFSEQUENCEFILES instead of telling users to touch their data, the
report-grep block warns that SPACE_GROUP_NAME carries one member of an
enantiomorphic pair by convention, and the P1 cross-check's free set is
declared to be its own.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EFEJG6WBQv8th4UJFNe53N
leonarski_fandClaude Opus 5
87b1402c50
