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

Draft

DorisMai wants to merge 7 commits into

mainfrom

dm/add-sfc-reward

Commits on Jun 27, 2026

feat(rewards): initial add StructureFactorRewardFunction with Fprotein only

Doris Mai
authored and
Doris Mai
committed
fix(rewards): apply SF B-factors/occupancies per __call__ instead of fixing in prepare()

Doris Mai
authored and
Doris Mai
committed
fix(eval): make --save-structure mmCIF round-trip into a biotite AtomArray

Doris Mai
authored and
Doris Mai
committed
feat(eval): write Fprotein and Ftotal sets with phases to one MTZ

Doris Mai
authored and
Doris Mai
committed
test(eval): guard altloc labels survive atomarray_to_gemmi save round-trip

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

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

Doris Mai
authored and
Doris Mai
committed