From 83e259f5ab54c848e80c33060a48dea379d38f6f Mon Sep 17 00:00:00 2001 From: Thomas White Date: Tue, 17 Mar 2015 14:34:42 +0100 Subject: 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. --- tests/integration_check.c | 2 +- tests/prediction_gradient_check.c | 20 +++++++++++--------- 2 files changed, 12 insertions(+), 10 deletions(-) (limited to 'tests') 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; idet); + 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, -- cgit v1.2.3