/* * 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 "image.h" #include "utils.h" #include "index.h" #include "peaks.h" #include "detector.h" #include "filters.h" #include "diffraction.h" #define MAX_HITS (1024) /* 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) #define PEAK_WINDOW_SIZE (10) #define MAX_PEAKS (2048) #define INTEGRATION_RADIUS (10) 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; } /* Post-processing of the peak list to remove noise */ static void cull_peaks(struct image *image) { int i, n; int nelim = 0; n = image_feature_count(image->features); for ( i=0; ifeatures, i); if ( f == NULL ) continue; /* How many peaks are in exactly the same column? */ ncol = 0; for ( j=0; jfeatures, j); if ( g == NULL ) continue; if ( f->x == g->x ) ncol++; } /* More than three? */ if ( ncol <= 3 ) continue; /* Yes? Delete them all... */ nelim = 0; for ( j=0; jfeatures, j); if ( g == NULL ) continue; if ( f->x == g->x ) { image_remove_feature(image->features, j); nelim++; } } } //STATUS("%i peaks eliminated\n", nelim); } static void integrate_peak(struct image *image, int xp, int yp, float *xc, float *yc, float *intensity, int do_polar) { signed int x, y; const int lim = INTEGRATION_RADIUS * INTEGRATION_RADIUS; double total = 0; int xct = 0; int yct = 0; for ( x=-INTEGRATION_RADIUS; x<+INTEGRATION_RADIUS; x++ ) { for ( y=-INTEGRATION_RADIUS; y<+INTEGRATION_RADIUS; y++ ) { struct panel *p; double val, sa, pix_area, Lsq, dsq, proj_area; float tt; double phi, pa, pb, pol; /* Circular mask */ if ( x*x + y*y > lim ) continue; if ( ((x+xp)>=image->width) || ((x+xp)<0) ) continue; if ( ((y+yp)>=image->height) || ((y+yp)<0) ) continue; p = find_panel(&image->det, x+xp, y+yp); /* 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) */ get_q(image, x+xp, y+yp, 1, &tt, 1.0 / image->lambda); 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); if ( do_polar ) { 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); } else { pol = 1.0; } val = image->data[(x+xp)+image->width*(y+yp)] / (sa*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; } } void search_peaks(struct image *image) { 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 nacc = 0; 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; /* Overall threshold */ if ( data[x+width*y] < 800 ) 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) > 50.0 ) break; } while ( did_something ); /* Too far from foot point? */ if ( distance(mask_x, mask_y, x, y) > 50.0 ) { 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 correction, because the * intensity of this peak is only an estimate at this stage. */ integrate_peak(image, mask_x, mask_y, &fx, &fy, &intensity, 0); /* 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 < 15.0 ) { nrej_pro++; continue; } /* Add using "better" coordinates */ image_add_feature(image->features, fx, fy, image, intensity, NULL); nacc++; } } STATUS("%i accepted, %i box, %i hot, %i proximity, %i outside frame\n", nacc, nrej_dis, nrej_hot, nrej_pro, nrej_fra); cull_peaks(image); } void dump_peaks(struct image *image, pthread_mutex_t *mutex) { int i; /* Get exclusive access to the output stream if necessary */ if ( mutex != NULL ) pthread_mutex_lock(mutex); printf("Peaks from peak search in %s\n", image->filename); printf(" x/px y/px (1/d)/nm^-1 Intensity\n"); for ( i=0; ifeatures); i++ ) { double q, rx, ry, rz; struct imagefeature *f; f = image_get_feature(image->features, i); if ( f == NULL ) continue; map_position(image, f->x, f->y, &rx, &ry, &rz); q = modulus(rx, ry, rz); printf("%8.3f %8.3f %8.3f %12.3f\n", f->x, f->y, q/1.0e9, f->intensity); } printf("\n"); if ( mutex != NULL ) pthread_mutex_unlock(mutex); } static int find_projected_peaks(struct image *image, UnitCell *cell) { int x, y; double ax, ay, az; double bx, by, bz; double cx, cy, cz; struct reflhit *hits; int n_hits = 0; hits = malloc(sizeof(struct reflhit)*MAX_HITS); if ( hits == NULL ) return 0; cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); 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 = (signed int)rint(hd); k = (signed int)rint(kd); l = (signed int)rint(ld); dh = hd - h; dk = kd - k; dl = ld - l; dist = sqrt(pow(dh, 2.0) + pow(dk, 2.0) + pow(dl, 2.0)); if ( dist > 0.1 ) continue; for ( j=0; jhits = hits; image->n_hits = n_hits; return n_hits; } int peak_sanity_check(struct image *image, UnitCell *cell) { int i; int n_sane = 0; find_projected_peaks(image, cell); if ( image->n_hits == 0 ) return 0; /* Failed sanity check: no peaks */ for ( i=0; in_hits; i++ ) { double d; int idx; struct imagefeature *f; f = image_feature_closest(image->features, image->hits[i].x, image->hits[i].y, &d, &idx); if ( (f != NULL) && (d < PEAK_CLOSE) ) { n_sane++; } } STATUS("Sanity factor: %f / %f = %f\n", (float)n_sane, (float)image->n_hits, (float)n_sane / (float)image->n_hits); if ( (float)n_sane / (float)image->n_hits < 0.8 ) return 0; return 1; } void output_intensities(struct image *image, UnitCell *cell, pthread_mutex_t *mutex, int unpolar) { int i; int n_found; int n_indclose = 0; int n_foundclose = 0; double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; double a, b, c, al, be, ga; int n_hits = image->n_hits; struct reflhit *hits = image->hits; if ( image->n_hits == 0 ) return; /* Get exclusive access to the output stream if necessary */ if ( mutex != NULL ) pthread_mutex_lock(mutex); /* Explicit printf() used here (not normally allowed) because * we really want to output to stdout */ printf("Reflections from indexing in %s\n", image->filename); printf("Orientation (wxyz): %7.5f %7.5f %7.5f %7.5f\n", image->orientation.w, image->orientation.x, image->orientation.y, image->orientation.z); cell_get_parameters(image->indexed_cell, &a, &b, &c, &al, &be, &ga); printf("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); printf("astar = %+9.7f %+9.7f %+9.7f nm^-1\n", asx/1e9, asy/1e9, asz/1e9); printf("bstar = %+9.7f %+9.7f %+9.7f nm^-1\n", bsx/1e9, bsy/1e9, bsz/1e9); printf("cstar = %+9.7f %+9.7f %+9.7f nm^-1\n", csx/1e9, csy/1e9, csz/1e9); printf("f0 = %7.5f (arbitrary gas detector units)\n", image->f0); for ( i=0; ifeatures, hits[i].x, hits[i].y, &d, &idx); if ( (f != NULL) && (d < PEAK_REALLY_CLOSE) ) { /* f->intensity was measured on the filtered pattern, * so instead re-integrate using old coordinates. * This will produce further revised coordinates. */ integrate_peak(image, f->x, f->y, &x, &y, &intensity, !unpolar); intensity = f->intensity; } else { integrate_peak(image, hits[i].x, hits[i].y, &x, &y, &intensity, !unpolar); } if ( (f != NULL) && (d < PEAK_CLOSE) ) { n_indclose++; } /* Write h,k,l, integrated intensity and centroid coordinates */ printf("%3i %3i %3i %6f (at %5.2f,%5.2f)\n", hits[i].h, hits[i].k, hits[i].l, intensity, x, y); hits[i].x = x; hits[i].y = y; } n_found = image_feature_count(image->features); for ( i=0; ifeatures, i); for ( j=0; jx, 2.0) + pow(hits[j].y-f->y, 2.0); if ( d < PEAK_CLOSE ) n_foundclose++; } } printf("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, n_hits); /* Blank line at end */ printf("\n"); if ( mutex != NULL ) pthread_mutex_unlock(mutex); }