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[BUG] Missing "selection" argument in bulk_solvent::k_mask_and_k_overall_grid_search #654

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sizmailov opened this issue Sep 9, 2021 · 1 comment · May be fixed by #692
Open

[BUG] Missing "selection" argument in bulk_solvent::k_mask_and_k_overall_grid_search #654

sizmailov opened this issue Sep 9, 2021 · 1 comment · May be fixed by #692

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@sizmailov
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Hi!

I believe there is an error in bulk_solvent::k_mask_and_k_overall_grid_search procedure.

1. k_overall should be calculated over selection (i.e. "work set"), not whole set of reflexes

cctbx_project/mmtbx/bulk_solvent/bulk_solvent.h

Line 1160 in f476ac7

FloatType k_overall = scale(f_obs, f_model.const_ref());

should be

     FloatType k_overall = scale(f_obs, f_model.const_ref(), selection);

2.k_overall_best does not correspond to r_best if no better R-factor found in the following grid search. Like I mentioned above selection should be used in this case too.

cctbx_project/mmtbx/bulk_solvent/bulk_solvent.h

Lines 1150 to 1151 in f476ac7

FloatType k_overall_best = 1.0;
FloatType r_best = r_factor(f_obs, f_calc);

should be

   FloatType k_overall_best = scale(f_obs, f_calc, selection);
   FloatType r_best = r_factor(f_obs, f_calc, selection, k_overall_best);

Note: Probably it would be a good idea to remove selection function argument (i.e. require users to pass already pre-selected arrays)
@bkpoon
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bkpoon commented Sep 9, 2021

Let's ping @pafonine and @olegsobolev , but they are currently on vacation until the end of September.

sizmailov added a commit to sizmailov/cctbx_project that referenced this issue Dec 1, 2021
@sizmailov
Fix bulk_solvent::k_mask_and_k_overall_grid_search
2967db1 
Closes cctbx#654
@sizmailov sizmailov linked a pull request Dec 1, 2021 that will close this issue
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Fix bulk_solvent::k_mask_and_k_overall_grid_search sizmailov/cctbx_project
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@sizmailov @bkpoon