/* * peaks.c * * Peak search and other image analysis * * Copyright © 2012 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * Copyright © 2012 Richard Kirian * * Authors: * 2010-2012 Thomas White * 2011 Andrew Martin * 2011 Richard Kirian * * This file is part of CrystFEL. * * CrystFEL is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 3 of the License, or * (at your option) any later version. * * CrystFEL is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with CrystFEL. If not, see . * */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include #include #include "image.h" #include "utils.h" #include "peaks.h" #include "detector.h" #include "filters.h" #include "reflist-utils.h" #include "beam-parameters.h" /* Degree of polarisation of X-ray beam */ #define POL (1.0) static int cull_peaks_in_panel(struct image *image, struct panel *p) { int i, n; int nelim = 0; n = image_feature_count(image->features); for ( i=0; ifeatures, i); if ( f == NULL ) continue; if ( f->fs < p->min_fs ) continue; if ( f->fs > p->max_fs ) continue; if ( f->ss < p->min_ss ) continue; if ( f->ss > p->max_ss ) continue; /* How many peaks are in the same column? */ ncol = 0; for ( j=0; jfeatures, j); if ( g == NULL ) continue; if ( p->badrow == 'f' ) { if ( fabs(f->ss - g->ss) < 2.0 ) ncol++; } else if ( p->badrow == 's' ) { if ( fabs(f->fs - g->fs) < 2.0 ) ncol++; } /* else do nothing */ } /* More than three? */ if ( ncol <= 3 ) continue; /* Yes? Delete them all... */ nelim = 0; for ( j=0; jfeatures, j); if ( g == NULL ) continue; if ( p->badrow == 'f' ) { if ( fabs(f->ss - g->ss) < 2.0 ) { image_remove_feature(image->features, j); nelim++; } } else if ( p->badrow == 's' ) { if ( fabs(f->fs - g->ss) < 2.0 ) { image_remove_feature(image->features, j); nelim++; } } else { ERROR("Invalid badrow direction.\n"); abort(); } } } return nelim; } /* Post-processing of the peak list to remove noise */ static int cull_peaks(struct image *image) { int nelim = 0; struct panel *p; int i; for ( i=0; idet->n_panels; i++ ) { p = &image->det->panels[i]; if ( p->badrow != '-' ) { nelim += cull_peaks_in_panel(image, p); } } return nelim; } /* Returns non-zero if peak has been vetoed. * i.e. don't use result if return value is not zero. */ int integrate_peak(struct image *image, int cfs, int css, double *pfs, double *pss, double *intensity, double *sigma, double ir_inn, double ir_mid, double ir_out) { signed int fs, ss; double lim_sq, out_lim_sq, mid_lim_sq; double pk_total; int pk_counts; double fsct, ssct; double bg_tot = 0.0; int bg_counts = 0; struct panel *p; double bg_mean, bg_var; double bg_tot_sq = 0.0; double var; double aduph; p = find_panel(image->det, cfs, css); if ( p == NULL ) return 1; if ( p->no_index ) return 1; aduph = p->adu_per_eV * ph_lambda_to_eV(image->lambda); lim_sq = pow(ir_inn, 2.0); mid_lim_sq = pow(ir_mid, 2.0); out_lim_sq = pow(ir_out, 2.0); /* Estimate the background */ for ( fs=-ir_out; fs<=+ir_out; fs++ ) { for ( ss=-ir_out; ss<=+ir_out; ss++ ) { double val; uint16_t flags; struct panel *p2; int idx; /* Restrict to annulus */ if ( fs*fs + ss*ss > out_lim_sq ) continue; if ( fs*fs + ss*ss < mid_lim_sq ) continue; /* Strayed off one panel? */ p2 = find_panel(image->det, fs+cfs, ss+css); if ( p2 != p ) return 1; idx = fs+cfs+image->width*(ss+css); /* Veto this peak if we tried to integrate in a bad region */ if ( image->flags != NULL ) { flags = image->flags[idx]; /* It must have all the "good" bits to be valid */ if ( !((flags & image->det->mask_good) == image->det->mask_good) ) return 1; /* If it has any of the "bad" bits, reject */ if ( flags & image->det->mask_bad ) return 1; } val = image->data[idx]; bg_tot += val; bg_tot_sq += pow(val, 2.0); bg_counts++; } } if ( bg_counts == 0 ) return 1; bg_mean = bg_tot / bg_counts; bg_var = (bg_tot_sq/bg_counts) - pow(bg_mean, 2.0); /* Measure the peak */ pk_total = 0.0; pk_counts = 0; fsct = 0.0; ssct = 0.0; for ( fs=-ir_inn; fs<=+ir_inn; fs++ ) { for ( ss=-ir_inn; ss<=+ir_inn; ss++ ) { double val; uint16_t flags; struct panel *p2; int idx; /* Inner mask radius */ if ( fs*fs + ss*ss > lim_sq ) continue; /* Strayed off one panel? */ p2 = find_panel(image->det, fs+cfs, ss+css); if ( p2 != p ) return 1; idx = fs+cfs+image->width*(ss+css); /* Veto this peak if we tried to integrate in a bad region */ if ( image->flags != NULL ) { flags = image->flags[idx]; /* It must have all the "good" bits to be valid */ if ( !((flags & image->det->mask_good) == image->det->mask_good) ) return 1; /* If it has any of the "bad" bits, reject */ if ( flags & image->det->mask_bad ) return 1; } val = image->data[idx] - bg_mean; pk_counts++; pk_total += val; fsct += val*(cfs+fs); ssct += val*(css+ss); } } if ( pk_counts == 0 ) return 1; *pfs = ((double)fsct / pk_total) + 0.5; *pss = ((double)ssct / pk_total) + 0.5; var = pk_counts * bg_var; var += aduph * pk_total; if ( var < 0.0 ) return 1; if ( intensity != NULL ) *intensity = pk_total; if ( sigma != NULL ) *sigma = sqrt(var); return 0; } static void search_peaks_in_panel(struct image *image, float threshold, float min_gradient, float min_snr, struct panel *p, double ir_inn, double ir_mid, double ir_out) { int fs, ss, stride; float *data; double d; int idx; double f_fs = 0.0; double f_ss = 0.0; double intensity = 0.0; double sigma = 0.0; int nrej_dis = 0; int nrej_pro = 0; int nrej_fra = 0; int nrej_bad = 0; int nrej_snr = 0; int nacc = 0; int ncull; const int pws = p->peak_sep/2; data = image->data; stride = image->width; for ( fs = p->min_fs+1; fs <= p->max_fs-1; fs++ ) { for ( ss = p->min_ss+1; ss <= p->max_ss-1; ss++ ) { double dx1, dx2, dy1, dy2; double dxs, dys; double grad; int mask_fs, mask_ss; int s_fs, s_ss; double max; unsigned int did_something; int r; /* Overall threshold */ if ( data[fs+stride*ss] < threshold ) continue; /* Get gradients */ dx1 = data[fs+stride*ss] - data[(fs+1)+stride*ss]; dx2 = data[(fs-1)+stride*ss] - data[fs+stride*ss]; dy1 = data[fs+stride*ss] - data[(fs+1)+stride*(ss+1)]; dy2 = data[fs+stride*(ss-1)] - data[fs+stride*ss]; /* Average gradient measurements from both sides */ dxs = ((dx1*dx1) + (dx2*dx2)) / 2; dys = ((dy1*dy1) + (dy2*dy2)) / 2; /* Calculate overall gradient */ grad = dxs + dys; if ( grad < min_gradient ) continue; mask_fs = fs; mask_ss = ss; do { max = data[mask_fs+stride*mask_ss]; did_something = 0; for ( s_ss=biggest(mask_ss-pws/2, p->min_ss); s_ss<=smallest(mask_ss+pws/2, p->max_ss); s_ss++ ) { for ( s_fs=biggest(mask_fs-pws/2, p->min_fs); s_fs<=smallest(mask_fs+pws/2, p->max_fs); s_fs++ ) { if ( data[s_fs+stride*s_ss] > max ) { max = data[s_fs+stride*s_ss]; mask_fs = s_fs; mask_ss = s_ss; did_something = 1; } } } /* Abort if drifted too far from the foot point */ if ( distance(mask_fs, mask_ss, fs, ss) > p->peak_sep/2.0 ) { break; } } while ( did_something ); /* Too far from foot point? */ if ( distance(mask_fs, mask_ss, fs, ss) > p->peak_sep/2.0 ) { nrej_dis++; continue; } /* Should be enforced by bounds used above. Muppet check. */ assert(mask_fs <= p->max_fs); assert(mask_ss <= p->max_ss); assert(mask_fs >= p->min_fs); assert(mask_ss >= p->min_ss); /* Centroid peak and get better coordinates. */ r = integrate_peak(image, mask_fs, mask_ss, &f_fs, &f_ss, &intensity, &sigma, ir_inn, ir_mid, ir_out); if ( r ) { /* Bad region - don't detect peak */ nrej_bad++; continue; } /* It is possible for the centroid to fall outside the image */ if ( (f_fs < p->min_fs) || (f_fs > p->max_fs) || (f_ss < p->min_ss) || (f_ss > p->max_ss) ) { nrej_fra++; continue; } if ( fabs(intensity)/sigma < min_snr ) { nrej_snr++; continue; } /* Check for a nearby feature */ image_feature_closest(image->features, f_fs, f_ss, &d, &idx); if ( d < p->peak_sep/2.0 ) { nrej_pro++; continue; } /* Add using "better" coordinates */ image_add_feature(image->features, f_fs, f_ss, image, intensity, NULL); nacc++; } } if ( image->det != NULL ) { ncull = cull_peaks(image); nacc -= ncull; } else { STATUS("Not culling peaks because I don't have a " "detector geometry file.\n"); ncull = 0; } // STATUS("%i accepted, %i box, %i proximity, %i outside panel, " // "%i in bad regions, %i with SNR < %g, %i badrow culled.\n", // nacc, nrej_dis, nrej_pro, nrej_fra, nrej_bad, // nrej_snr, min_snr, ncull); } void search_peaks(struct image *image, float threshold, float min_gradient, float min_snr, double ir_inn, double ir_mid, double ir_out) { int i; if ( image->features != NULL ) { image_feature_list_free(image->features); } image->features = image_feature_list_new(); for ( i=0; idet->n_panels; i++ ) { struct panel *p = &image->det->panels[i]; if ( p->no_index ) continue; search_peaks_in_panel(image, threshold, min_gradient, min_snr, p, ir_inn, ir_mid, ir_out); } } double peak_lattice_agreement(struct image *image, UnitCell *cell, double *pst) { int i; int n_feat = 0; int n_sane = 0; double ax, ay, az; double bx, by, bz; double cx, cy, cz; double min_dist = 0.25; double stot = 0.0; /* Round towards nearest */ fesetround(1); /* Cell basis vectors for this image */ cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); /* Loop over peaks, checking proximity to nearest reflection */ for ( i=0; ifeatures); i++ ) { struct imagefeature *f; struct rvec q; double h,k,l,hd,kd,ld; /* Assume all image "features" are genuine peaks */ f = image_get_feature(image->features, i); if ( f == NULL ) continue; n_feat++; /* Reciprocal space position of found peak */ q = get_q(image, f->fs, f->ss, NULL, 1.0/image->lambda); /* Decimal and fractional Miller indices of nearest * reciprocal lattice point */ hd = q.u * ax + q.v * ay + q.w * az; kd = q.u * bx + q.v * by + q.w * bz; ld = q.u * cx + q.v * cy + q.w * cz; h = lrint(hd); k = lrint(kd); l = lrint(ld); /* Check distance */ if ( (fabs(h - hd) < min_dist) && (fabs(k - kd) < min_dist) && (fabs(l - ld) < min_dist) ) { double sval; n_sane++; sval = pow(h-hd, 2.0) + pow(k-kd, 2.0) + pow(l-ld, 2.0); stot += 1.0 - sval; continue; } } *pst = stot; return (double)n_sane / (float)n_feat; } int peak_sanity_check(struct image *image) { double stot; /* 0 means failed test, 1 means passed test */ return peak_lattice_agreement(image, image->indexed_cell, &stot) >= 0.5; } 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; n = num_reflections(list); *np = 0; /* For now */ 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; get_indices(refl, &h, &k, &l); res = resolution(cell, h, k, l); il[i].res = res; il[i].refl = refl; i++; assert(i <= n); } qsort(il, n, sizeof(struct integr_ind), compare_resolution); *np = n; return il; } /* Integrate the list of predicted reflections in "image" */ void integrate_reflections(struct image *image, int use_closer, int bgsub, double min_snr, double ir_inn, double ir_mid, double ir_out) { struct integr_ind *il; int n, i; double av = 0.0; int first = 1; il = sort_reflections(image->reflections, image->indexed_cell, &n); if ( il == NULL ) { ERROR("Couldn't sort reflections\n"); return; } for ( i=0; ifeatures != NULL ) { f = image_feature_closest(image->features, pfs, pss, &d, &idx); } else { f = NULL; } /* FIXME: Horrible hardcoded value */ if ( (f != NULL) && (d < 10.0) ) { double exe; exe = get_excitation_error(refl); pfs = f->fs; pss = f->ss; set_detector_pos(refl, exe, pfs, pss); } } r = integrate_peak(image, pfs, pss, &fs, &ss, &intensity, &sigma, ir_inn, ir_mid, ir_out); /* Record intensity and set redundancy to 1 on success */ if ( r == 0 ) { set_intensity(refl, intensity); set_esd_intensity(refl, sigma); set_redundancy(refl, 1); } else { set_redundancy(refl, 0); } snr = intensity / sigma; if ( snr > 1.0 ) { if ( first ) { av = snr; first = 0; } else { av = av + 0.1*(snr - av); } //STATUS("%5.2f A, %5.2f, av %5.2f\n", // 1e10/il[i].res, snr, av); //if ( av < 1.0 ) break; } } image->diffracting_resolution = 0.0; free(il); }