diff options
| author | Thomas White <taw@physics.org> | 2021-11-15 16:14:46 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2021-11-15 16:37:44 +0100 |
| commit | 652872f38e4f1738366b16c350f27efd8cf7c99d (patch) | |
| tree | feca91b5c0f2c073e5620c25eb6e65ed5f432355 /libcrystfel | |
| parent | 100ad72d704aebd964519174bf24ec730070d65f (diff) | |
pair_peaks: Use reciprocal space distance instead of pixel distance
The reciprocal space distance limit has been set as one third of the
smallest inter-Bragg spacing.
Fixes: https://gitlab.desy.de/thomas.white/crystfel/-/issues/38
Diffstat (limited to 'libcrystfel')
| -rw-r--r-- | libcrystfel/src/predict-refine.c | 26 |
1 files changed, 22 insertions, 4 deletions
diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c index 38aff911..3c1fabdd 100644 --- a/libcrystfel/src/predict-refine.c +++ b/libcrystfel/src/predict-refine.c @@ -179,11 +179,14 @@ static int pair_peaks(struct image *image, Crystal *cr, double cx, cy, cz; double dx, dy; RefList *all_reflist; + double lowest_one_over_d; all_reflist = reflist_new(); cell_get_cartesian(crystal_get_cell(cr), &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); + lowest_one_over_d = lowest_reflection(crystal_get_cell(cr)); + crystal_get_det_shift(cr, &dx, &dy); /* First, create a RefList containing the most likely indices for each @@ -255,17 +258,32 @@ static int pair_peaks(struct image *image, Crystal *cr, * good pairings */ for ( i=0; i<n; i++ ) { - double fs, ss, pd; + double fs, ss; signed int h, k, l; + int pnl; + double refl_r[3]; + double pk_r[3]; Reflection *refl = rps[i].refl; get_indices(refl, &h, &k, &l); /* Is the supposed reflection anywhere near the peak? */ get_detector_pos(refl, &fs, &ss); - pd = pow(fs - rps[i].peak->fs, 2.0) - + pow(ss - rps[i].peak->ss, 2.0); - if ( pd > 10.0 * 10.0 ) continue; /* FIXME Hardcoded distance (GitLab #38) */ + + pnl = get_panel_number(refl); + detgeom_transform_coords(&image->detgeom->panels[pnl], + fs, ss, + image->lambda, dx, dy, refl_r); + detgeom_transform_coords(&image->detgeom->panels[pnl], + rps[i].peak->fs, rps[i].peak->ss, + image->lambda, dx, dy, pk_r); + + if ( modulus(refl_r[0] - pk_r[0], + refl_r[1] - pk_r[1], + refl_r[2] - pk_r[2]) > lowest_one_over_d / 3.0 ) + { + continue; + } rps[n_acc] = rps[i]; rps[n_acc].refl = reflection_new(h, k, l); |