static void calc_either_side(Crystal *cr, double incr_val, int *valid, long double *vals[3], int refine, PartialityModel pmodel) { RefList *compare; struct image *image = crystal_get_image(cr); if ( (refine != REF_DIV) ) { Crystal *cr_new; /* Crystal properties */ cr_new = new_shifted_crystal(cr, refine, -incr_val); compare = find_intersections(image, cr_new, pmodel); scan_partialities(crystal_get_reflections(cr), compare, valid, vals, 0, pmodel); 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); scan_partialities(crystal_get_reflections(cr), compare, valid, vals, 2, pmodel); cell_free(crystal_get_cell(cr_new)); crystal_free(cr_new); reflist_free(compare); } else { struct image im_moved; /* "Image" properties */ im_moved = *image; shift_parameter(&im_moved, refine, -incr_val); compare = find_intersections(&im_moved, cr, pmodel); scan_partialities(crystal_get_reflections(cr), compare, valid, vals, 0, pmodel); reflist_free(compare); im_moved = *image; shift_parameter(&im_moved, refine, +incr_val); compare = find_intersections(&im_moved, cr, pmodel); scan_partialities(crystal_get_reflections(cr), compare, valid, vals, 2, pmodel); reflist_free(compare); } }
static void calc_either_side(Crystal *cr, double incr_val, int *valid, long double *vals[3], int refine, PartialityModel pmodel) { RefList *compare; struct image *image = crystal_get_image(cr); struct image im_moved; im_moved = *image; shift_parameter(&im_moved, refine, -incr_val); compare = find_intersections(&im_moved, cr, pmodel); scan_partialities(crystal_get_reflections(cr), compare, valid, vals, 0); reflist_free(compare); im_moved = *image; shift_parameter(&im_moved, refine, +incr_val); compare = find_intersections(&im_moved, cr, pmodel); scan_partialities(crystal_get_reflections(cr), compare, valid, vals, 2); reflist_free(compare); }
static double test_gradients(Crystal *cr, double incr_val, int refine, const char *str, const char *file, PartialityModel pmodel, int quiet, int plot) { Reflection *refl; RefListIterator *iter; long double *vals[3]; int i; int *valid; int nref; int n_good, n_invalid, n_small, n_nan, n_bad; RefList *reflections; FILE *fh = NULL; int ntot = 0; double total = 0.0; char tmp[32]; double *vec1; double *vec2; int n_line; double cc; reflections = find_intersections(crystal_get_image(cr), cr, pmodel); crystal_set_reflections(cr, reflections); nref = num_reflections(reflections); if ( nref < 10 ) { ERROR("Too few reflections found. Failing test by default.\n"); return 0.0; } vals[0] = malloc(nref*sizeof(long double)); vals[1] = malloc(nref*sizeof(long double)); vals[2] = malloc(nref*sizeof(long double)); if ( (vals[0] == NULL) || (vals[1] == NULL) || (vals[2] == NULL) ) { ERROR("Couldn't allocate memory.\n"); return 0.0; } valid = malloc(nref*sizeof(int)); if ( valid == NULL ) { ERROR("Couldn't allocate memory.\n"); return 0.0; } for ( i=0; i<nref; i++ ) valid[i] = 1; scan_partialities(reflections, reflections, valid, vals, 1, pmodel); calc_either_side(cr, incr_val, valid, vals, refine, pmodel); if ( plot ) { snprintf(tmp, 32, "gradient-test-%s.dat", file); fh = fopen(tmp, "w"); } vec1 = malloc(nref*sizeof(double)); vec2 = malloc(nref*sizeof(double)); if ( (vec1 == NULL) || (vec2 == NULL) ) { ERROR("Couldn't allocate memory.\n"); return 0.0; } n_invalid = 0; n_good = 0; n_nan = 0; n_small = 0; n_bad = 0; n_line = 0; i = 0; for ( refl = first_refl(reflections, &iter); refl != NULL; refl = next_refl(refl, iter) ) { long double grad1, grad2, grad; double cgrad; signed int h, k, l; get_indices(refl, &h, &k, &l); if ( !valid[i] ) { n_invalid++; i++; } else { double r1, r2, p; grad1 = (vals[1][i] - vals[0][i]) / incr_val; grad2 = (vals[2][i] - vals[1][i]) / incr_val; grad = (grad1 + grad2) / 2.0; i++; cgrad = p_gradient(cr, refine, refl, pmodel); get_partial(refl, &r1, &r2, &p); if ( isnan(cgrad) ) { n_nan++; continue; } if ( plot ) { fprintf(fh, "%e %Le\n", cgrad, grad); } vec1[n_line] = cgrad; vec2[n_line] = grad; n_line++; if ( (fabs(cgrad) < 5e-8) && (fabs(grad) < 5e-8) ) { n_small++; continue; } total += fabs(cgrad - grad); ntot++; if ( !within_tolerance(grad, cgrad, 5.0) || !within_tolerance(cgrad, grad, 5.0) ) { if ( !quiet ) { STATUS("!- %s %3i %3i %3i" " %10.2Le %10.2e ratio = %5.2Lf" " %10.2e %10.2e\n", str, h, k, l, grad, cgrad, cgrad/grad, r1, r2); } n_bad++; } else { //STATUS("OK %s %3i %3i %3i" // " %10.2Le %10.2e ratio = %5.2Lf" // " %10.2e %10.2e\n", // str, h, k, l, grad, cgrad, cgrad/grad, // r1, r2); n_good++; } } } STATUS("%3s: %3i within 5%%, %3i outside, %3i nan, %3i invalid, " "%3i small. ", str, n_good, n_bad, n_nan, n_invalid, n_small); if ( plot ) { fclose(fh); } cc = gsl_stats_correlation(vec1, 1, vec2, 1, n_line); STATUS("CC = %+f\n", cc); return cc; }