From 36e817b4002703148e29aa0289195113ed4848e1 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Wed, 9 Oct 2013 15:56:59 +0200 Subject: Remove old resolution estimation code --- libcrystfel/src/integration.c | 220 ++---------------------------------------- 1 file changed, 10 insertions(+), 210 deletions(-) (limited to 'libcrystfel') diff --git a/libcrystfel/src/integration.c b/libcrystfel/src/integration.c index 1f2bf25b..c366f30c 100644 --- a/libcrystfel/src/integration.c +++ b/libcrystfel/src/integration.c @@ -1316,16 +1316,23 @@ static void refine_rigid_groups(struct intcontext *ic) } -static void measure_all_intensities(IntegrationMethod meth, RefList *list, - struct image *image, UnitCell *cell, - double ir_inn, double ir_mid, double ir_out) +static void integrate_prof2d(IntegrationMethod meth, Crystal *cr, + struct image *image, + double ir_inn, double ir_mid, double ir_out) { + RefList *list; + UnitCell *cell; Reflection *refl; RefListIterator *iter; struct intcontext ic; int i; int n_saturated = 0; + cell = crystal_get_cell(cr); + + /* Create initial list of reflections with nominal parameters */ + list = find_intersections(image, cr); + ic.halfw = ir_out; ic.image = image; ic.k = 1.0/image->lambda; @@ -1471,215 +1478,8 @@ static void measure_all_intensities(IntegrationMethod meth, RefList *list, free_intcontext(&ic); image->num_saturated_peaks = n_saturated; -} - - -static void UNUSED estimate_mosaicity(IntegrationMethod meth, Crystal *cr, - struct image *image, - double ir_inn, double ir_mid, double ir_out) -{ - int msteps = 50; - int i; - const double mest = crystal_get_mosaicity(cr); - const double mmax = 2.0 * mest; - RefList *list; - - STATUS("Initial estimate: m = %f\n", mest); - crystal_set_mosaicity(cr, mmax); - list = find_intersections(image, cr); crystal_set_reflections(cr, list); - measure_all_intensities(meth, list, image, crystal_get_cell(cr), - ir_inn, ir_mid, ir_out); - - for ( i=1; i<=msteps; i++ ) { - - /* "m" varies from just over zero up to 2x the given estimate */ - Reflection *refl; - RefListIterator *iter; - const double m = mmax*((double)i/msteps); - int n_gained = 0; - int n_lost = 0; - double i_gained = 0.0; - double i_lost = 0.0; - - crystal_set_mosaicity(cr, m); - update_partialities(cr, PMODEL_SPHERE); - - for ( refl = first_refl(list, &iter); - refl != NULL; - refl = next_refl(refl, iter) ) - { - if ( get_redundancy(refl) == 0 ) { - if ( get_temp1(refl) > 0.0 ) { - i_lost += get_intensity(refl); - n_lost++; - } - set_temp1(refl, -1.0); - } else if ( get_temp1(refl) < 0.0 ) { - i_gained += get_intensity(refl); - n_gained++; - set_temp1(refl, 1.0); - } - } - - if ( i > 1 ) { - STATUS("%.2e %10.2f %4i %10.2f %4i %10.2f\n", m, - i_gained, n_gained, i_lost, n_lost, - i_gained - i_lost); - } - - } -} - - -struct integr_ind -{ - double res; - Reflection *refl; -}; - - -static int compare_resolution(const void *av, const void *bv) -{ - const struct integr_ind *a = av; - const struct integr_ind *b = bv; - - return a->res > b->res; -} - - -static struct integr_ind *sort_reflections(RefList *list, UnitCell *cell, - int *np) -{ - struct integr_ind *il; - Reflection *refl; - RefListIterator *iter; - int i, n; - - *np = 0; /* For now */ - - n = num_reflections(list); - if ( n == 0 ) return NULL; - - il = calloc(n, sizeof(struct integr_ind)); - if ( il == NULL ) return NULL; - - i = 0; - for ( refl = first_refl(list, &iter); - refl != NULL; - refl = next_refl(refl, iter) ) - { - signed int h, k, l; - double res; - - if ( get_redundancy(refl) == 0 ) continue; - - get_indices(refl, &h, &k, &l); - res = resolution(cell, h, k, l); - - il[i].res = res; - il[i].refl = refl; - - i++; - } - - qsort(il, i, sizeof(struct integr_ind), compare_resolution); - - *np = i; - return il; -} - - -static void UNUSED estimate_resolution(RefList *reflections, Crystal *cr, - struct image *image) -{ - struct integr_ind *il; - int n, i; - int score = 1000; /* FIXME */ - int cutoff = 0; - double limit = 0.0; - - if ( num_reflections(reflections) == 0 ) return; - - il = sort_reflections(reflections, crystal_get_cell(cr), &n); - if ( il == NULL ) { - ERROR("Couldn't sort reflections\n"); - return; - } - - for ( i=0; i 3.0 ) { - score++; - } else { - score--; - } - - //STATUS("%5.2f A, %5.2f, %i\n", 1e10/il[i].res, snr, score); - if ( score == 0 ) { - limit = il[i].res; - cutoff = 1; - } - - } - - crystal_set_resolution_limit(cr, limit); - - free(il); -} - - -static void integrate_prof2d(IntegrationMethod meth, Crystal *cr, - struct image *image, - double ir_inn, double ir_mid, double ir_out) -{ - RefList *reflections; - UnitCell *cell; - - cell = crystal_get_cell(cr); - - /* Create initial list of reflections with nominal parameters */ - reflections = find_intersections(image, cr); - measure_all_intensities(meth, reflections, image, cell, - ir_inn, ir_mid, ir_out); - - /* Find resolution limit of pattern using this list */ - //estimate_resolution(reflections, cr, image); - - //reflist_free(reflections); - - STATUS("Initial resolution estimate = %.2f nm^-1 or %.2f A\n", - crystal_get_resolution_limit(cr)/1e9, - 1e9 / crystal_get_resolution_limit(cr)); - - /* Estimate the mosaicity of the crystal using this resolution limit */ - //estimate_mosaicity(cr, image); - - /* Create new list of reflections with refined mosaicity */ - //reflections = find_intersections(image, cr); - //measure_all_intensities(reflections, image, ir_inn, ir_mid, ir_out); - crystal_set_reflections(cr, reflections); - - //estimate_resolution(reflections, cr, image); } -- cgit v1.2.3