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[BUG] Incorrect division in k_mask_grid_search #663

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sizmailov opened this issue Oct 5, 2021 · 0 comments · May be fixed by #691
Open

[BUG] Incorrect division in k_mask_grid_search #663

sizmailov opened this issue Oct 5, 2021 · 0 comments · May be fixed by #691

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@sizmailov
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sizmailov commented Oct 5, 2021 •
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R-factor of (f_obs/k, f_model) is not equivalent to R-factor of (f_obs, f_model*k) (where k is an array with non-equal elements). Therefore I believe the next snippet contains an error:

cctbx_project/mmtbx/bulk_solvent/scaler.py

Lines 378 to 383 in 56dfcc6

bulk_solvent.k_mask_and_k_overall_grid_search(
f_obs.data()/k_total_,
core.f_calc.data(),
core.f_mask().data(),
k_mask_trial_range,
selection_use)

Corrected code should be something like:

        bulk_solvent.k_mask_and_k_overall_grid_search(
          f_obs.data(),
          core.f_calc.data() * k_total_,
          core.f_mask().data() * k_total_,
          k_mask_trial_range,
          selection_use)

@pafonine @olegsobolev
sizmailov added a commit to sizmailov/cctbx_project that referenced this issue Dec 1, 2021
@sizmailov
[fix] Avoid division of F_obs by k_total (multiply F_calc/F_mask inst…
b2f8398 
…ead)

Closes cctbx#663
@sizmailov sizmailov linked a pull request Dec 1, 2021 that will close this issue
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@sizmailov sizmailov changed the title [BUG] Incorrect division in k_mask_and_k_overall_grid_search [BUG] Incorrect division in k_mask_grid_search Dec 1, 2021
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[fix] Avoid division of F_obs by k_total (multiply F_calc/F_mask instead) sizmailov/cctbx_project
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@sizmailov