diff options
| author | Thomas White <taw@physics.org> | 2015-03-17 14:34:42 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2015-04-20 15:50:39 +0200 |
| commit | 83e259f5ab54c848e80c33060a48dea379d38f6f (patch) | |
| tree | 9a5971ab25cd8e6835bb25715c2b41ab94090f2e /tests | |
| parent | 3a1864f93caff3629f64cf4ae8e8fe778c216910 (diff) | |
Make panel assignments invariant during prediction- and post-refinement
Reflections appearing and disappearing are problematic when trying to do a
least-squares refinement. Therefore, assume that reflections stay on
panel and keep them under consideration even if their partialities go to
zero (i.e. they drift off Bragg). This should stabilise both
refinements, and simplifies quite a lot of code.
Collateral "damage": the old "select_intersection()" is now gone.
Diffstat (limited to 'tests')
| -rw-r--r-- | tests/integration_check.c | 2 | ||||
| -rw-r--r-- | tests/prediction_gradient_check.c | 20 |
2 files changed, 12 insertions, 10 deletions
diff --git a/tests/integration_check.c b/tests/integration_check.c index 2d0a6c7a..ccb613c3 100644 --- a/tests/integration_check.c +++ b/tests/integration_check.c @@ -120,7 +120,7 @@ int main(int argc, char *argv[]) list = reflist_new(); refl = add_refl(list, 0, 0, 0); - set_detector_pos(refl, 0.0, 64, 64); + set_detector_pos(refl, 64, 64); cell = cell_new(); cell_set_lattice_type(cell, L_CUBIC); cell_set_centering(cell, 'P'); diff --git a/tests/prediction_gradient_check.c b/tests/prediction_gradient_check.c index 09b4a868..15b4d803 100644 --- a/tests/prediction_gradient_check.c +++ b/tests/prediction_gradient_check.c @@ -48,8 +48,7 @@ int checkrxy; static void scan(RefList *reflections, RefList *compare, - int *valid, long double *vals[3], int idx, - struct detector *det) + int *valid, long double *vals[3], int idx) { int i; Reflection *refl; @@ -64,6 +63,7 @@ static void scan(RefList *reflections, RefList *compare, Reflection *refl2; double rlow, rhigh, p; double fs, ss, xh, yh; + struct panel *panel; get_indices(refl, &h, &k, &l); refl2 = find_refl(compare, h, k, l); @@ -75,7 +75,8 @@ static void scan(RefList *reflections, RefList *compare, get_partial(refl2, &rlow, &rhigh, &p); get_detector_pos(refl2, &fs, &ss); - twod_mapping(fs, ss, &xh, &yh, det); + panel = get_panel(refl2); + twod_mapping(fs, ss, &xh, &yh, panel); switch ( checkrxy ) { @@ -169,16 +170,14 @@ static void calc_either_side(Crystal *cr, double incr_val, cr_new = new_shifted_crystal(cr, refine, -incr_val); compare = find_intersections(image, cr_new, PMODEL_SCSPHERE); - scan(crystal_get_reflections(cr), compare, valid, vals, 0, - crystal_get_image(cr)->det); + scan(crystal_get_reflections(cr), compare, valid, vals, 0); cell_free(crystal_get_cell(cr_new)); crystal_free(cr_new); reflist_free(compare); cr_new = new_shifted_crystal(cr, refine, +incr_val); compare = find_intersections(image, cr_new, PMODEL_SCSPHERE); - scan(crystal_get_reflections(cr), compare, valid, vals, 2, - crystal_get_image(cr)->det); + scan(crystal_get_reflections(cr), compare, valid, vals, 2); cell_free(crystal_get_cell(cr_new)); crystal_free(cr_new); reflist_free(compare); @@ -231,8 +230,7 @@ static double test_gradients(Crystal *cr, double incr_val, int refine, } for ( i=0; i<nref; i++ ) valid[i] = 1; - scan(reflections, reflections, valid, vals, 1, - crystal_get_image(cr)->det); + scan(reflections, reflections, valid, vals, 1); calc_either_side(cr, incr_val, valid, vals, refine); @@ -282,11 +280,15 @@ static double test_gradients(Crystal *cr, double incr_val, int refine, } else { struct imagefeature pk; + struct image *image; pk.fs = 0.0; pk.ss = 0.0; + + image = crystal_get_image(cr); rp.refl = refl; rp.peak = &pk; + rp.panel = &image->det->panels[0]; cgrad = pos_gradient(refine, &rp, crystal_get_image(cr)->det, |