diff options
| author | Thomas White <taw@physics.org> | 2021-01-06 15:03:26 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2021-01-06 15:03:26 +0100 |
| commit | 6445bd6887ac815d07f38692a98d0b1dd166fed6 (patch) | |
| tree | 2b994b2da95a326ad663627e7565c83cb03cb161 /src/partialator.c | |
| parent | d7adbd7e4a316cbb7d9fd9ca2fef234239e62797 (diff) | |
partialator: Reject crystals with obviously too large profile radii
The criterion for "too large" is 20% of the 1/d value for the lowest
reflection which is not systematically absent according to the
centering.
A profile radius larger than the 1/d value for a reflection will crash
the xsphere partiality model, and some visualisation shows that this is
a clearly non-physical situation. The profile radius shouldn't be
anywhere near the inter-Bragg spacing for reasonable data.
However, feedback shows that this is happening quite often in real data,
probably due to bad indexing.
Diffstat (limited to 'src/partialator.c')
| -rw-r--r-- | src/partialator.c | 13 |
1 files changed, 12 insertions, 1 deletions
diff --git a/src/partialator.c b/src/partialator.c index 31ebb8c9..8422c05a 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -3,7 +3,7 @@ * * Scaling and post refinement for coherent nanocrystallography * - * Copyright © 2012-2020 Deutsches Elektronen-Synchrotron DESY, + * Copyright © 2012-2021 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: @@ -1430,12 +1430,23 @@ int main(int argc, char *argv[]) Crystal **crystals_new; RefList *cr_refl; struct image *image_for_crystal; + double lowest_r; n_crystals_seen++; if ( n_crystals_seen <= start_after ) continue; if ( crystal_get_resolution_limit(image->crystals[i]) < min_res ) continue; + lowest_r = lowest_reflection(crystal_get_cell(image->crystals[i])); + if ( crystal_get_profile_radius(image->crystals[i]) > 0.2*lowest_r ) { + ERROR("Rejecting %s %s crystal %i because " + "profile radius is obviously too big (%e %e).\n", + image->filename, image->ev, i, + crystal_get_profile_radius(image->crystals[i]), + lowest_r); + continue; + } + crystals_new = realloc(crystals, (n_crystals+1)*sizeof(Crystal *)); if ( crystals_new == NULL ) { |