feat(eval): generate synthetic sf mtz with Fprotein and Ftotal and correct cif saving - #322

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DorisMai merged 10 commits into

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dm/synthetic-sf-mtz

Jul 24, 2026

Commits on Jul 23, 2026

fix(eval): rewrite atomarray_to_gemmi to preserve res_id/altloc on round trip

Doris Mai
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Doris Mai
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3f88251
feat(eval): write Fprotein and Ftotal sets to one MTZ with dtype-resolved columns

Doris Mai
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Doris Mai
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6f222b1
style(eval): apply ruff format and import sorting to synthetic SF files

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Doris Mai
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23e6e24
test(eval): use named dataset fixtures in resolve_mtz_column tests

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Doris Mai
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33f951d
fix(eval): write het_flag when converting AtomArray to gemmi residue

Doris Mai
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Doris Mai
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170a066
fix(eval): guard against column collisions when merging SF datasets

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Doris Mai
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d4a3d31
test(eval): make atomarray to gemmi round trip and multichain test more rigorous

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Doris Mai
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91084cb
style(eval): fix ruff import section and formatting after rebase

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fa6d735
style(eval): cast rs.DataSet.rename result to satisfy ty

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claude
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b722dae

Commits on Jul 24, 2026

Merge branch 'main' into dm/synthetic-sf-mtz
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