I have a question about recent change in bulk solvent scaling by @pafonine
In the k_mask_grid_search() we find new k_mask and corresponding k_isotropic in resolution shells via grid search.
Next we try to improve r-factor by linear interpolation of k_mask via populate_bin_to_individual_k_mask_linear_interpolation().
Finally we accept k_mask and k_isotropic if they improve r-factor.
The problem is that populate_bin_to_individual_k_mask_linear_interpolation() always use old k_isotropic to compute r-factor. Is there a rationale behind it? Shouldn't it use new k_isotropic instead?
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def k_mask_grid_search(self, r_start): |
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if(self.verbose): |
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print(" k_mask_grid_search:", file=self.log) |
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print(" r_start: %6.4f (r_low: %6.4f)"%(r_start,self._r_low())) |
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#k_mask_trial_range = flex.double([i/1000. for i in range(0,650,50)]) |
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k_mask_trial_range = flex.double([i/1000. for i in range(0,1010,10)]) |
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k_mask = flex.double(self.f_obs.size(), 0) |
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k_mask_bin = flex.double() |
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k_isotropic = flex.double(self.f_obs.size(), 0) |
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k_total = self.get_k_total() |
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for i_cas, cas in enumerate(self.cores_and_selections): |
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selection, core, selection_use, sel_work = cas |
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f_obs = self.f_obs.select(selection) |
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k_total_ = k_total.select(selection) |
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k_mask_bin_, k_isotropic_bin_ = \ |
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bulk_solvent.k_mask_and_k_overall_grid_search( |
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f_obs.data()/k_total_, |
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core.f_calc.data(), |
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core.f_mask().data(), |
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k_mask_trial_range, |
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selection_use) |
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k_mask_bin.append(k_mask_bin_) |
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k_mask.set_selected(selection, k_mask_bin_) |
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k_isotropic.set_selected(selection, k_isotropic_bin_) |
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k_mask_bin_smooth = self.smooth(k_mask_bin) |
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k_mask = self.populate_bin_to_individual_k_mask_linear_interpolation( |
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k_mask_bin = k_mask_bin_smooth) |
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r_try = self.try_scale(k_mask = k_mask, k_isotropic = k_isotropic) |
