feat(rewards): add reciprocal-space reward (Fprotein from SFC)#272

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dm/add-sfc-reward

Commits on Jun 30, 2026

feat(rewards): initial add StructureFactorRewardFunction with Fprotein only
Doris Mai
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fix(rewards): apply SF B-factors/occupancies per __call__ instead of fixing in prepare()
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fix(eval): make --save-structure mmCIF round-trip into a biotite AtomArray
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feat(eval): write Fprotein and Ftotal sets with phases to one MTZ
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test(eval): guard altloc labels survive atomarray_to_gemmi save round-trip

Doris Mai
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Doris Mai
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feat(rewards): score normalized E-values and batch partition in SFC

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Doris Mai
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test(rewards): extract reward-agnostic contract tests; add SF reward tests + fixtures

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Doris Mai
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style: apply ruff format to synthetic_utils and conftest
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refactor(rewards): harden SFC experimental-column resolution
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chore(deps): bump sfcalculator-torch to >=0.3.3
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