/* * peaks.c * * Peak search and other image analysis * * (c) 2006-2010 Thomas White * * Part of CrystFEL - crystallography with a FEL * */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include #include #include "image.h" #include "utils.h" #include "index.h" #include "peaks.h" #include "detector.h" #include "filters.h" #include "diffraction.h" /* Maximum number of peaks which may be predicted by find_projected_peaks() */ #define MAX_CPEAKS (2048) /* How close a peak must be to an indexed position to be considered "close" * for the purposes of double hit detection and sanity checking. */ #define PEAK_CLOSE (30.0) /* How close a peak must be to an indexed position to be considered "close" * for the purposes of integration. */ #define PEAK_REALLY_CLOSE (10.0) /* Degree of polarisation of X-ray beam */ #define POL (1.0) /* Window size for Zaefferer peak detection */ #define PEAK_WINDOW_SIZE (10) /* Integration radius for peaks */ #define INTEGRATION_RADIUS (10) /* Integration radius for background estimation */ #define OUT_INTEGRATION_RADIUS (15) static int in_streak(int x, int y) { if ( (y>512) && (y<600) && (abs(x-489)<15) ) return 1; if ( (y>600) && (abs(x-480)<25) ) return 1; return 0; } static int is_hot_pixel(struct image *image, int x, int y) { int dx, dy; int w, v; w = image->width; v = (1*image->data[x+w*y])/2; if ( x+1 >= image->width ) return 0; if ( x-1 < 0 ) return 0; if ( y+1 >= image->height ) return 0; if ( y-1 < 0 ) return 0; /* Must be at least one adjacent bright pixel */ for ( dx=-1; dx<=+1; dx++ ) { for ( dy=-1; dy<=+1; dy++ ) { if ( (dx==0) && (dy==0) ) continue; if ( image->data[(x+dx)+w*(y+dy)] >= v ) return 0; } } return 1; } 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->x < p->min_x ) continue; if ( f->x > p->max_x ) continue; if ( f->y < p->min_y ) continue; if ( f->y > p->max_y ) continue; /* How many peaks are in the same column? */ ncol = 0; for ( j=0; jfeatures, j); if ( g == NULL ) continue; if ( p->badrow == 'x' ) { if ( fabs(f->y - g->y) < 2.0 ) ncol++; } else if ( p->badrow == 'y' ) { if ( fabs(f->x - g->x) < 2.0 ) ncol++; } else { ERROR("Invalid badrow direction.\n"); abort(); } } /* 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 == 'x' ) { if ( fabs(f->y - g->y) < 2.0 ) { image_remove_feature(image->features, j); nelim++; } } else if ( p->badrow == 'y' ) { if ( fabs(f->x - g->x) < 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 != '0' ) { 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 xp, int yp, float *xc, float *yc, float *intensity, double *pbg, double *pmax, int do_polar, int do_sa) { signed int x, y; const int lim = INTEGRATION_RADIUS * INTEGRATION_RADIUS; const int out_lim = OUT_INTEGRATION_RADIUS * OUT_INTEGRATION_RADIUS; double total = 0.0; int xct = 0; int yct = 0; double noise = 0.0; int noise_counts = 0; double max = 0.0; for ( x=-OUT_INTEGRATION_RADIUS; x<+OUT_INTEGRATION_RADIUS; x++ ) { for ( y=-OUT_INTEGRATION_RADIUS; y<+OUT_INTEGRATION_RADIUS; y++ ) { struct panel *p = NULL; double val, sa, pix_area, Lsq, dsq, proj_area; float tt = 0.0; double phi, pa, pb, pol; uint16_t flags; /* Outer mask radius */ if ( x*x + y*y > out_lim ) continue; if ( ((x+xp)>=image->width) || ((x+xp)<0) ) continue; if ( ((y+yp)>=image->height) || ((y+yp)<0) ) continue; /* Veto this peak if we tried to integrate in a bad region */ if ( image->flags != NULL ) { flags = image->flags[(x+xp)+image->width*(y+yp)]; if ( !(flags & 0x01) ) return 1; } val = image->data[(x+xp)+image->width*(y+yp)]; /* Inner mask */ if ( x*x + y*y > lim ) { /* Estimate noise from this region */ noise += fabs(val); noise_counts++; continue; } if ( val > max ) max = val; p = find_panel(image->det, x+xp, y+yp); if ( p == NULL ) return 1; if ( p->no_index ) return 1; if ( do_sa ) { /* Area of one pixel */ pix_area = pow(1.0/p->res, 2.0); Lsq = pow(p->clen, 2.0); /* Area of pixel as seen from crystal (approximate) */ tt = get_tt(image, x+xp, y+yp); proj_area = pix_area * cos(tt); /* Calculate distance from crystal to pixel */ dsq = pow(((double)(x+xp) - p->cx) / p->res, 2.0); dsq += pow(((double)(y+yp) - p->cy) / p->res, 2.0); /* Projected area of pixel divided by distance squared */ sa = 1.0e7 * proj_area / (dsq + Lsq); val /= sa; } if ( do_polar ) { if ( !do_sa ) tt = get_tt(image, x+xp, y+yp); phi = atan2(y+yp, x+xp); pa = pow(sin(phi)*sin(tt), 2.0); pb = pow(cos(tt), 2.0); pol = 1.0 - 2.0*POL*(1-pa) + POL*(1.0+pb); val /= pol; } total += val; xct += val*(xp+x); yct += val*(yp+y); } } /* The centroid is excitingly undefined if there is no intensity */ if ( total != 0 ) { *xc = (float)xct / total; *yc = (float)yct / total; *intensity = total; } else { *xc = (float)xp; *yc = (float)yp; *intensity = 0; } if ( pbg != NULL ) { *pbg = (noise / noise_counts); } if ( pmax != NULL ) { *pmax = max; } return 0; } void search_peaks(struct image *image, float threshold) { int x, y, width, height; float *data; double d; int idx; float fx = 0.0; float fy = 0.0; float intensity = 0.0; int nrej_dis = 0; int nrej_hot = 0; int nrej_pro = 0; int nrej_fra = 0; int nrej_bad = 0; int nacc = 0; int ncull; data = image->data; width = image->width; height = image->height; if ( image->features != NULL ) { image_feature_list_free(image->features); } image->features = image_feature_list_new(); for ( x=1; xwidth-1; x++ ) { for ( y=1; yheight-1; y++ ) { double dx1, dx2, dy1, dy2; double dxs, dys; double grad; int mask_x, mask_y; int sx, sy; double max; unsigned int did_something; int r; struct panel *p; /* Overall threshold */ if ( data[x+width*y] < threshold ) continue; p = find_panel(image->det, x, y); if ( !p ) continue; if ( p->no_index ) continue; /* Ignore streak */ if ( in_streak(x, y) ) continue; /* Get gradients */ dx1 = data[x+width*y] - data[(x+1)+width*y]; dx2 = data[(x-1)+width*y] - data[x+width*y]; dy1 = data[x+width*y] - data[(x+1)+width*(y+1)]; dy2 = data[x+width*(y-1)] - data[x+width*y]; /* 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 < 100000 ) continue; mask_x = x; mask_y = y; do { max = data[mask_x+width*mask_y]; did_something = 0; for ( sy=biggest(mask_y-PEAK_WINDOW_SIZE/2, 0); sy max ) { max = data[sx+width*sy]; mask_x = sx; mask_y = sy; did_something = 1; } } } /* Abort if drifted too far from the foot point */ if ( distance(mask_x, mask_y, x, y) > p->peak_sep ) { break; } } while ( did_something ); /* Too far from foot point? */ if ( distance(mask_x, mask_y, x, y) > p->peak_sep ) { nrej_dis++; continue; } /* Should be enforced by bounds used above. Muppet check. */ assert(mask_x < image->width); assert(mask_y < image->height); assert(mask_x >= 0); assert(mask_y >= 0); /* Isolated hot pixel? */ if ( is_hot_pixel(image, mask_x, mask_y) ) { nrej_hot++; continue; } /* Centroid peak and get better coordinates. * Don't bother doing polarisation/SA correction, because the * intensity of this peak is only an estimate at this stage. */ r = integrate_peak(image, mask_x, mask_y, &fx, &fy, &intensity, NULL, NULL, 0, 0); if ( r ) { /* Bad region - don't detect peak */ nrej_bad++; continue; } /* It is possible for the centroid to fall outside the image */ if ( (fx < 0.0) || (fx > image->width) || (fy < 0.0) || (fy > image->height) ) { nrej_fra++; continue; } /* Check for a nearby feature */ image_feature_closest(image->features, fx, fy, &d, &idx); if ( d < p->peak_sep ) { nrej_pro++; continue; } /* Add using "better" coordinates */ image_add_feature(image->features, fx, fy, 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 hot, %i proximity, %i outside frame, " "%i in bad regions, %i badrow culled.\n", nacc, nrej_dis, nrej_hot, nrej_pro, nrej_fra, nrej_bad, ncull); } void dump_peaks(struct image *image, FILE *ofh, pthread_mutex_t *mutex) { int i; /* Get exclusive access to the output stream if necessary */ if ( mutex != NULL ) pthread_mutex_lock(mutex); fprintf(ofh, "Peaks from peak search in %s\n", image->filename); fprintf(ofh, " x/px y/px (1/d)/nm^-1 Intensity\n"); for ( i=0; ifeatures); i++ ) { struct imagefeature *f; struct rvec r; double q; f = image_get_feature(image->features, i); if ( f == NULL ) continue; r = get_q(image, f->x, f->y, 1, NULL, 1.0/image->lambda); q = modulus(r.u, r.v, r.w); fprintf(ofh, "%8.3f %8.3f %8.3f %12.3f\n", f->x, f->y, q/1.0e9, f->intensity); } fprintf(ofh, "\n"); if ( mutex != NULL ) pthread_mutex_unlock(mutex); } int find_projected_peaks(struct image *image, UnitCell *cell, int circular_domain, double domain_r) { int x, y; double ax, ay, az; double bx, by, bz; double cx, cy, cz; struct cpeak *cpeaks; int n_cpeaks = 0; double alen, blen, clen; cpeaks = malloc(sizeof(struct cpeak)*MAX_CPEAKS); if ( cpeaks == NULL ) return 0; /* "Borrow" direction values to get reciprocal lengths */ cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); alen = modulus(ax, ay, az); blen = modulus(bx, by, bz); clen = modulus(cx, cy, cz); cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); fesetround(1); /* Round towards nearest */ for ( x=0; xwidth; x++ ) { for ( y=0; yheight; y++ ) { double hd, kd, ld; /* Indices with decimal places */ double dh, dk, dl; /* Distances in h,k,l directions */ signed int h, k, l; struct rvec q; double dist; int found = 0; int j; q = get_q(image, x, y, 1, NULL, 1.0/image->lambda); 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); dh = hd - h; dk = kd - k; dl = ld - l; if ( circular_domain ) { /* Circular integration domain */ dist = sqrt(pow(dh*alen, 2.0) + pow(dk*blen, 2.0) + pow(dl*clen, 2.0)); if ( dist > domain_r ) continue; } else { /* "Crystallographic" integration domain */ dist = sqrt(pow(dh, 2.0) + pow(dk, 2.0) + pow(dl, 2.0)); if ( dist > domain_r ) continue; } for ( j=0; jcpeaks = cpeaks; image->n_cpeaks = n_cpeaks; return n_cpeaks; } int peak_sanity_check(struct image *image, UnitCell *cell, int circular_domain, double domain_r) { int i; int n_feat = 0; int n_sane = 0; double ax, ay, az; double bx, by, bz; double cx, cy, cz; double aslen, bslen, cslen; /* "Borrow" direction values to get reciprocal lengths */ cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); aslen = modulus(ax, ay, az); bslen = modulus(bx, by, bz); cslen = modulus(cx, cy, cz); cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); fesetround(1); /* Round towards nearest */ for ( i=0; ifeatures); i++ ) { double dist; struct rvec q; struct imagefeature *f; double hd, kd, ld; signed int h, k, l; double dh, dk, dl; f = image_get_feature(image->features, i); if ( f == NULL ) continue; n_feat++; /* Get closest hkl */ q = get_q(image, f->x, f->y, 1, NULL, 1.0/image->lambda); 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); dh = hd - h; dk = kd - k; dl = ld - l; if ( circular_domain ) { /* Circular integration domain */ dist = sqrt(pow(dh*aslen, 2.0) + pow(dk*bslen, 2.0) + pow(dl*cslen, 2.0)); if ( dist <= domain_r ) n_sane++; } else { /* "Crystallographic" integration domain */ dist = sqrt(pow(dh, 2.0) + pow(dk, 2.0) + pow(dl, 2.0)); if ( dist <= domain_r ) n_sane++; } } STATUS("Sanity factor: %f / %f = %f\n", (float)n_sane, (float)n_feat, (float)n_sane / (float)n_feat); if ( (float)n_sane / (float)n_feat < 0.1 ) return 0; return 1; } static void output_header(FILE *ofh, UnitCell *cell, struct image *image) { double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; double a, b, c, al, be, ga; fprintf(ofh, "Reflections from indexing in %s\n", image->filename); cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga); fprintf(ofh, "Cell parameters %7.5f %7.5f %7.5f nm, %7.5f %7.5f %7.5f deg\n", a*1.0e9, b*1.0e9, c*1.0e9, rad2deg(al), rad2deg(be), rad2deg(ga)); cell_get_reciprocal(cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); fprintf(ofh, "astar = %+9.7f %+9.7f %+9.7f nm^-1\n", asx/1e9, asy/1e9, asz/1e9); fprintf(ofh, "bstar = %+9.7f %+9.7f %+9.7f nm^-1\n", bsx/1e9, bsy/1e9, bsz/1e9); fprintf(ofh, "cstar = %+9.7f %+9.7f %+9.7f nm^-1\n", csx/1e9, csy/1e9, csz/1e9); if ( image->f0_available ) { fprintf(ofh, "f0 = %7.5f (arbitrary gas detector units)\n", image->f0); } else { fprintf(ofh, "f0 = invalid\n"); } } void output_intensities(struct image *image, UnitCell *cell, pthread_mutex_t *mutex, int polar, int sa, int use_closer, FILE *ofh, int circular_domain, double domain_r) { int i; int n_found; int n_indclose = 0; int n_foundclose = 0; int n_veto = 0; int n_veto_second = 0; double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; if ( image->n_cpeaks == 0 ) { find_projected_peaks(image, cell, circular_domain, domain_r); } if ( image->n_cpeaks == 0 ) return; /* Get exclusive access to the output stream if necessary */ if ( mutex != NULL ) pthread_mutex_lock(mutex); output_header(ofh, cell, image); cell_get_reciprocal(cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); for ( i=0; in_cpeaks; i++ ) { float x, y, intensity; double d; int idx; double bg, max; struct panel *p; p = find_panel(image->det, image->cpeaks[i].x, image->cpeaks[i].y); if ( p == NULL ) continue; if ( p->no_index ) continue; /* Wait.. is there a really close feature which was detected? */ if ( use_closer ) { struct imagefeature *f; if ( image->features != NULL ) { f = image_feature_closest(image->features, image->cpeaks[i].x, image->cpeaks[i].y, &d, &idx); } else { f = NULL; } if ( (f != NULL) && (d < PEAK_REALLY_CLOSE) ) { int r; /* f->intensity was measured on the filtered * pattern, so instead re-integrate using old * coordinates. This will produce further * revised coordinates. */ r = integrate_peak(image, f->x, f->y, &x, &y, &intensity, &bg, &max, polar, sa); if ( r ) { /* The original peak (which also went * through integrate_peak(), but with * the mangled image data) would have * been rejected if it was in a bad * region. Integration of the same * peak included a bad region this time. */ n_veto_second++; continue; } intensity = f->intensity; } else { int r; r = integrate_peak(image, image->cpeaks[i].x, image->cpeaks[i].y, &x, &y, &intensity, &bg, &max, polar, sa); if ( r ) { /* Plain old ordinary peak veto */ n_veto++; continue; } } if ( (f != NULL) && (d < PEAK_CLOSE) ) { n_indclose++; } } else { int r; r = integrate_peak(image, image->cpeaks[i].x, image->cpeaks[i].y, &x, &y, &intensity, &bg, &max, polar, sa); if ( r ) { /* Plain old ordinary peak veto */ n_veto++; continue; } } /* Write h,k,l, integrated intensity and centroid coordinates */ fprintf(ofh, "%3i %3i %3i %6f (at %5.2f,%5.2f) max=%6f bg=%6f\n", image->cpeaks[i].h, image->cpeaks[i].k, image->cpeaks[i].l, intensity, x, y, max, bg); image->cpeaks[i].x = x; image->cpeaks[i].y = y; } n_found = image_feature_count(image->features); for ( i=0; ifeatures, i); if ( f == NULL ) continue; for ( j=0; jn_cpeaks; j++ ) { double d; d = pow(image->cpeaks[j].x-f->x, 2.0) + pow(image->cpeaks[j].y-f->y, 2.0); if ( d < PEAK_CLOSE ) n_foundclose++; } } fprintf(ofh, "Peak statistics: %i peaks found by the peak search out of " "%i were close to indexed positions. " "%i indexed positions out of %i were close to detected peaks.\n", n_foundclose, n_found, n_indclose, image->n_cpeaks); fprintf(ofh, "%i integrations using indexed locations were aborted because " "they hit one or more bad pixels.\n", n_veto); fprintf(ofh, "%i integrations using peak search locations were aborted " "because they hit one or more bad pixels.\n", n_veto_second); /* Blank line at end */ fprintf(ofh, "\n"); if ( mutex != NULL ) pthread_mutex_unlock(mutex); } void output_pixels(struct image *image, UnitCell *cell, pthread_mutex_t *mutex, int do_polar, int do_sa, FILE *ofh, int circular_domain, double domain_r) { int i; double ax, ay, az; double bx, by, bz; double cx, cy, cz; int x, y; double aslen, bslen, cslen; double *intensities; double *xmom; double *ymom; ReflItemList *obs; /* Get exclusive access to the output stream if necessary */ if ( mutex != NULL ) pthread_mutex_lock(mutex); output_header(ofh, cell, image); obs = new_items(); intensities = new_list_intensity(); xmom = new_list_intensity(); ymom = new_list_intensity(); /* "Borrow" direction values to get reciprocal lengths */ cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); aslen = modulus(ax, ay, az); bslen = modulus(bx, by, bz); cslen = modulus(cx, cy, cz); cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); /* For each pixel */ fesetround(1); /* Round towards nearest */ for ( x=0; xwidth; x++ ) { for ( y=0; yheight; y++ ) { double hd, kd, ld; /* Indices with decimal places */ double dh, dk, dl; /* Distances in h,k,l directions */ signed int h, k, l; struct rvec q; double dist; struct panel *p; p = find_panel(image->det, x, y); if ( p == NULL ) continue; if ( p->no_index ) continue; q = get_q(image, x, y, 1, NULL, 1.0/image->lambda); 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); dh = hd - h; dk = kd - k; dl = ld - l; if ( circular_domain ) { /* Circular integration domain */ dist = sqrt(pow(dh*aslen, 2.0) + pow(dk*bslen, 2.0) + pow(dl*cslen, 2.0)); } else { /* "Crystallographic" integration domain */ dist = sqrt(pow(dh, 2.0) + pow(dk, 2.0) + pow(dl, 2.0)); } if ( dist < domain_r ) { double val; struct panel *p; double pix_area, Lsq, proj_area, dsq, sa; double phi, pa, pb, pol; float tt = 0.0; /* Veto if we want to integrate a bad region */ if ( image->flags != NULL ) { int flags; flags = image->flags[x+image->width*y]; if ( !(flags & 0x01) ) continue; } val = image->data[x+image->width*y]; p = find_panel(image->det, x, y); if ( p == NULL ) continue; if ( p->no_index ) continue; if ( do_sa ) { /* Area of one pixel */ pix_area = pow(1.0/p->res, 2.0); Lsq = pow(p->clen, 2.0); /* Area of pixel as seen from crystal */ tt = get_tt(image, x, y); proj_area = pix_area * cos(tt); /* Calculate distance from crystal to pixel */ dsq = pow(((double)x - p->cx) / p->res, 2.0); dsq += pow(((double)y - p->cy) / p->res, 2.0); /* Projected area of pixel / distance squared */ sa = 1.0e7 * proj_area / (dsq + Lsq); val /= sa; } if ( do_polar ) { if ( !do_sa ) tt = get_tt(image, x, y); phi = atan2(y, x); pa = pow(sin(phi)*sin(tt), 2.0); pb = pow(cos(tt), 2.0); pol = 1.0 - 2.0*POL*(1-pa) + POL*(1.0+pb); val /= pol; } /* Add value to sum */ integrate_intensity(intensities, h, k, l, val); integrate_intensity(xmom, h, k, l, val*x); integrate_intensity(ymom, h, k, l, val*y); if ( !find_item(obs, h, k, l) ) { add_item(obs, h, k, l); } } } } for ( i=0; ih, it->k, it->l); xmomv = lookup_intensity(xmom, it->h, it->k, it->l); ymomv = lookup_intensity(ymom, it->h, it->k, it->l); xp = xmomv / (double)intensity; yp = ymomv / (double)intensity; fprintf(ofh, "%3i %3i %3i %6f (at %5.2f,%5.2f)\n", it->h, it->k, it->l, intensity, xp, yp); } fprintf(ofh, "No peak statistics, because output_pixels() was used.\n"); /* Blank line at end */ fprintf(ofh, "\n"); free(xmom); free(ymom); free(intensities); delete_items(obs); if ( mutex != NULL ) pthread_mutex_unlock(mutex); }