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 /libcrystfel/src/cell-utils.h | |
| 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 'libcrystfel/src/cell-utils.h')
| -rw-r--r-- | libcrystfel/src/cell-utils.h | 4 |
1 files changed, 3 insertions, 1 deletions
diff --git a/libcrystfel/src/cell-utils.h b/libcrystfel/src/cell-utils.h index 00563ee6..0a110bf2 100644 --- a/libcrystfel/src/cell-utils.h +++ b/libcrystfel/src/cell-utils.h @@ -3,7 +3,7 @@ * * Unit Cell utility functions * - * Copyright © 2012-2020 Deutsches Elektronen-Synchrotron DESY, + * Copyright © 2012-2021 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * Copyright © 2012 Lorenzo Galli * @@ -79,6 +79,8 @@ extern int forbidden_reflection(UnitCell *cell, extern double cell_get_volume(UnitCell *cell); +extern double lowest_reflection(UnitCell *cell); + extern int compare_cell_parameters(UnitCell *cell, UnitCell *reference, const double *tols); |