Changes between Initial Version and Version 2 of Ticket #20551


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Timestamp:
Jun 30, 2026, 10:07:13 AM (3 weeks ago)
Author:
Greg Couch
Comment:

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  • Ticket #20551

    • Property Component Unassigned → Input/Output
    • Property Owner set to Greg Couch
    • Property Platform → all
    • Property Project → ChimeraX
    • Property Status new → accepted
    • Property Summary ChimeraX bug report submission → mmCIF handles non-orthogonal cells incorrectly

  • Ticket #20551 – Description

    initial v2  
    33Platform:        Windows-10-10.0.26200
    44ChimeraX Version: 1.13.dev202606240437 (2026-06-24 04:37:46 UTC)
     5}}}
    56Description
     7
    68Little bug Claude came across while teaching Clipper how to open small-molecule CIF files with structure factors:
    79
    … …  
    2325        xyz[j] += fract_xyz[i] * cell[i][j];
    2426Verification: rebuilding Cartesian coordinates from the CIF fractionals via a correct orthogonalization (Clipper Coord_frac::coord_orth) reproduces the CIF's published _geom_bond_distance values to max 0.0007 Å (mean 0.0002 Å) on COD 1100908, vs corecif's 0.017 Å max (0.006 Å mean).
    25 
     27{{{
    2628OpenGL version: 3.3.0 NVIDIA 610.62
    2729OpenGL renderer: NVIDIA GeForce RTX 5070 Ti Laptop GPU/PCIe/SSE2