/* * detector.c * * Detector properties * * (c) 2006-2010 Thomas White * * Part of CrystFEL - crystallography with a FEL * */ #include #include #include #include #include #include "image.h" #include "utils.h" #include "diffraction.h" #include "detector.h" #include "beam-parameters.h" #include "hdf5-file.h" static int atob(const char *a) { if ( strcasecmp(a, "true") == 0 ) return 1; if ( strcasecmp(a, "false") == 0 ) return 0; return atoi(a); } static int dir_conv(const char *a, double *sx, double *sy) { if ( strcmp(a, "-x") == 0 ) { *sx = -1; *sy = 0; return 0; } if ( strcmp(a, "x") == 0 ) { *sx = 1; *sy = 0; return 0; } if ( strcmp(a, "+x") == 0 ) { *sx = 1; *sy = 0; return 0; } if ( strcmp(a, "-y") == 0 ) { *sx = 0; *sy = -1; return 0; } if ( strcmp(a, "y") == 0 ) { *sx = 0; *sy = 1; return 0; } if ( strcmp(a, "+y") == 0 ) { *sx = 0; *sy = 1; return 0; } return 1; } struct rvec get_q(struct image *image, double fs, double ss, double *ttp, double k) { struct rvec q; double twotheta, r, az; double rx, ry; struct panel *p; double xs, ys; /* Determine which panel to use */ const unsigned int x = fs; const unsigned int y = ss; p = find_panel(image->det, x, y); assert(p != NULL); /* Convert xs and ys, which are in fast scan/slow scan coordinates, * to x and y */ xs = (fs-(double)p->min_fs)*p->fsx + (ss-(double)p->min_ss)*p->ssx; ys = (fs-(double)p->min_fs)*p->fsy + (ss-(double)p->min_ss)*p->ssy; rx = (xs + p->cnx) / p->res; ry = (ys + p->cny) / p->res; /* Calculate q-vector for this sub-pixel */ r = sqrt(pow(rx, 2.0) + pow(ry, 2.0)); twotheta = atan2(r, p->clen); az = atan2(ry, rx); if ( ttp != NULL ) *ttp = twotheta; q.u = k * sin(twotheta)*cos(az); q.v = k * sin(twotheta)*sin(az); q.w = k * (cos(twotheta) - 1.0); return q; } double get_tt(struct image *image, double fs, double ss) { double r, rx, ry; struct panel *p; double xs, ys; p = find_panel(image->det, fs, ss); /* Convert xs and ys, which are in fast scan/slow scan coordinates, * to x and y */ xs = (fs-p->min_fs)*p->fsx + (ss-p->min_ss)*p->ssx; ys = (fs-p->min_fs)*p->fsy + (ss-p->min_ss)*p->ssy; rx = (xs + p->cnx) / p->res; ry = (ys + p->cny) / p->res; r = sqrt(pow(rx, 2.0) + pow(ry, 2.0)); return atan2(r, p->clen); } void record_image(struct image *image, int do_poisson) { int x, y; double total_energy, energy_density; double ph_per_e; double area; double max_tt = 0.0; int n_inf1 = 0; int n_neg1 = 0; int n_nan1 = 0; int n_inf2 = 0; int n_neg2 = 0; int n_nan2 = 0; /* How many photons are scattered per electron? */ area = M_PI*pow(image->beam->beam_radius, 2.0); total_energy = image->beam->fluence * ph_lambda_to_en(image->lambda); energy_density = total_energy / area; ph_per_e = (image->beam->fluence /area) * pow(THOMSON_LENGTH, 2.0); STATUS("Fluence = %8.2e photons, " "Energy density = %5.3f kJ/cm^2, " "Total energy = %5.3f microJ\n", image->beam->fluence, energy_density/1e7, total_energy*1e6); for ( x=0; xwidth; x++ ) { for ( y=0; yheight; y++ ) { double counts; double cf; double intensity, sa; double pix_area, Lsq; double xs, ys, rx, ry; double dsq, proj_area; struct panel *p; intensity = (double)image->data[x + image->width*y]; if ( isinf(intensity) ) n_inf1++; if ( intensity < 0.0 ) n_neg1++; if ( isnan(intensity) ) n_nan1++; p = find_panel(image->det, x, y); /* 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) */ proj_area = pix_area * cos(image->twotheta[x + image->width*y]); /* Calculate distance from crystal to pixel */ xs = (x-p->min_fs)*p->fsx + (y-p->min_ss)*p->ssx; ys = (x-p->min_fs)*p->fsy + (y-p->min_ss)*p->ssy; rx = (xs + p->cnx) / p->res; ry = (ys + p->cny) / p->res; dsq = sqrt(pow(rx, 2.0) + pow(ry, 2.0)); /* Projected area of pixel divided by distance squared */ sa = proj_area / (dsq + Lsq); if ( do_poisson ) { counts = poisson_noise(intensity * ph_per_e * sa * image->beam->dqe ); } else { cf = intensity * ph_per_e * sa * image->beam->dqe; counts = cf; } image->data[x + image->width*y] = counts * image->beam->adu_per_photon; /* Sanity checks */ if ( isinf(image->data[x+image->width*y]) ) n_inf2++; if ( isnan(image->data[x+image->width*y]) ) n_nan2++; if ( image->data[x+image->width*y] < 0.0 ) n_neg2++; if ( image->twotheta[x + image->width*y] > max_tt ) { max_tt = image->twotheta[x + image->width*y]; } } progress_bar(x, image->width-1, "Post-processing"); } STATUS("Max 2theta = %.2f deg, min d = %.2f nm\n", rad2deg(max_tt), (image->lambda/(2.0*sin(max_tt/2.0)))/1e-9); double tt_side = image->twotheta[(image->width/2)+image->width*0]; STATUS("At middle of bottom edge: %.2f deg, min d = %.2f nm\n", rad2deg(tt_side), (image->lambda/(2.0*sin(tt_side/2.0)))/1e-9); tt_side = image->twotheta[0+image->width*(image->height/2)]; STATUS("At middle of left edge: %.2f deg, min d = %.2f nm\n", rad2deg(tt_side), (image->lambda/(2.0*sin(tt_side/2.0)))/1e-9); STATUS("Halve the d values to get the voxel size for a synthesis.\n"); if ( n_neg1 + n_inf1 + n_nan1 + n_neg2 + n_inf2 + n_nan2 ) { ERROR("WARNING: The raw calculation produced %i negative" " values, %i infinities and %i NaNs.\n", n_neg1, n_inf1, n_nan1); ERROR("WARNING: After processing, there were %i negative" " values, %i infinities and %i NaNs.\n", n_neg2, n_inf2, n_nan2); } } struct panel *find_panel(struct detector *det, int x, int y) { int p; for ( p=0; pn_panels; p++ ) { if ( (x >= det->panels[p].min_fs) && (x <= det->panels[p].max_fs) && (y >= det->panels[p].min_ss) && (y <= det->panels[p].max_ss) ) { return &det->panels[p]; } } return NULL; } void fill_in_values(struct detector *det, struct hdfile *f) { int i; for ( i=0; in_panels; i++ ) { struct panel *p = &det->panels[i]; if ( p->clen_from != NULL ) { p->clen = get_value(f, p->clen_from) * 1.0e-3; free(p->clen_from); p->clen_from = NULL; } } } struct detector *get_detector_geometry(const char *filename) { FILE *fh; struct detector *det; char *rval; char **bits; int i; int reject = 0; int x, y, max_fs, max_ss; fh = fopen(filename, "r"); if ( fh == NULL ) return NULL; det = malloc(sizeof(struct detector)); if ( det == NULL ) { fclose(fh); return NULL; } det->n_panels = -1; det->panels = NULL; do { int n1, n2; char **path; char line[1024]; int np; rval = fgets(line, 1023, fh); if ( rval == NULL ) break; chomp(line); n1 = assplode(line, " \t", &bits, ASSPLODE_NONE); if ( n1 < 3 ) { for ( i=0; in_panels != -1 ) { ERROR("Duplicate n_panels statement.\n"); fclose(fh); free(det); for ( i=0; in_panels = atoi(bits[2]); det->panels = malloc(det->n_panels * sizeof(struct panel)); for ( i=0; in_panels; i++ ) { det->panels[i].min_fs = -1; det->panels[i].min_ss = -1; det->panels[i].max_fs = -1; det->panels[i].max_ss = -1; det->panels[i].cnx = -1; det->panels[i].cny = -1; det->panels[i].clen = -1; det->panels[i].res = -1; det->panels[i].badrow = '-'; det->panels[i].no_index = 0; det->panels[i].peak_sep = 50.0; det->panels[i].fsx = 1; det->panels[i].fsy = 0; det->panels[i].ssx = 0; det->panels[i].ssy = 1; } continue; } n2 = assplode(bits[0], "/\\.", &path, ASSPLODE_NONE); if ( n2 < 2 ) { /* This was a top-level option, but not handled above. */ for ( i=0; in_panels == -1 ) { ERROR("n_panels statement must come first in " "detector geometry file.\n"); return NULL; } if ( np > det->n_panels ) { ERROR("The detector geometry file said there were %i " "panels, but then tried to specify number %i\n", det->n_panels, np); ERROR("Note: panel indices are counted from zero.\n"); return NULL; } if ( strcmp(path[1], "min_fs") == 0 ) { det->panels[np].min_fs = atof(bits[2]); } else if ( strcmp(path[1], "max_fs") == 0 ) { det->panels[np].max_fs = atof(bits[2]); } else if ( strcmp(path[1], "min_ss") == 0 ) { det->panels[np].min_ss = atof(bits[2]); } else if ( strcmp(path[1], "max_ss") == 0 ) { det->panels[np].max_ss = atof(bits[2]); } else if ( strcmp(path[1], "corner_x") == 0 ) { det->panels[np].cnx = atof(bits[2]); } else if ( strcmp(path[1], "corner_y") == 0 ) { det->panels[np].cny = atof(bits[2]); } else if ( strcmp(path[1], "clen") == 0 ) { char *end; double v = strtod(bits[2], &end); if ( end == bits[2] ) { /* This means "fill in later" */ det->panels[np].clen = -1.0; det->panels[np].clen_from = strdup(bits[2]); } else { det->panels[np].clen = v; det->panels[np].clen_from = NULL; } } else if ( strcmp(path[1], "res") == 0 ) { det->panels[np].res = atof(bits[2]); } else if ( strcmp(path[1], "peak_sep") == 0 ) { det->panels[np].peak_sep = atof(bits[2]); } else if ( strcmp(path[1], "badrow_direction") == 0 ) { det->panels[np].badrow = bits[2][0]; if ( (det->panels[np].badrow != 'x') && (det->panels[np].badrow != 'y') && (det->panels[np].badrow != '-') ) { ERROR("badrow_direction must be x, y or '-'\n"); ERROR("Assuming '-'\n."); det->panels[np].badrow = '-'; } } else if ( strcmp(path[1], "no_index") == 0 ) { det->panels[np].no_index = atob(bits[2]); } else if ( strcmp(path[1], "fs") == 0 ) { if ( dir_conv(bits[2], &det->panels[np].fsx, &det->panels[np].fsy) != 0 ) { ERROR("Invalid fast scan direction '%s'\n", bits[2]); reject = 1; } } else if ( strcmp(path[1], "ss") == 0 ) { if ( dir_conv(bits[2], &det->panels[np].ssx, &det->panels[np].ssy) != 0 ) { ERROR("Invalid slow scan direction '%s'\n", bits[2]); reject = 1; } } else { ERROR("Unrecognised field '%s'\n", path[1]); } for ( i=0; in_panels == -1 ) { ERROR("No panel descriptions in geometry file.\n"); fclose(fh); if ( det->panels != NULL ) free(det->panels); free(det); return NULL; } max_fs = 0; max_ss = 0; for ( i=0; in_panels; i++ ) { if ( det->panels[i].min_fs == -1 ) { ERROR("Please specify the minimum FS coordinate for" " panel %i\n", i); reject = 1; } if ( det->panels[i].max_fs == -1 ) { ERROR("Please specify the maximum FS coordinate for" " panel %i\n", i); reject = 1; } if ( det->panels[i].min_ss == -1 ) { ERROR("Please specify the minimum SS coordinate for" " panel %i\n", i); reject = 1; } if ( det->panels[i].max_ss == -1 ) { ERROR("Please specify the maximum SS coordinate for" " panel %i\n", i); reject = 1; } if ( det->panels[i].cnx == -1 ) { ERROR("Please specify the corner X coordinate for" " panel %i\n", i); reject = 1; } if ( det->panels[i].cny == -1 ) { ERROR("Please specify the corner Y coordinate for" " panel %i\n", i); reject = 1; } if ( (det->panels[i].clen < 0.0) && (det->panels[i].clen_from == NULL) ) { ERROR("Please specify the camera length for" " panel %i\n", i); reject = 1; } if ( det->panels[i].res == -1 ) { ERROR("Please specify the resolution for" " panel %i\n", i); reject = 1; } /* It's OK if the badrow direction is '0' */ /* It's not a problem if "no_index" is still zero */ /* The default peak_sep is OK (maybe) */ if ( det->panels[i].max_fs > max_fs ) { max_fs = det->panels[i].max_fs; } if ( det->panels[i].max_ss > max_ss ) { max_ss = det->panels[i].max_ss; } } for ( x=0; x<=max_fs; x++ ) { for ( y=0; y<=max_ss; y++ ) { if ( find_panel(det, x, y) == NULL ) { ERROR("Detector geometry invalid: contains gaps.\n"); reject = 1; goto out; } } } out: det->max_fs = max_fs; det->max_ss = max_ss; /* Calculate matrix inverse */ for ( i=0; in_panels; i++ ) { struct panel *p; double d; p = &det->panels[i]; if ( p->fsx*p->ssy == p->ssx*p->fsy ) { ERROR("Panel %i transformation singular.\n", i); reject = 1; } d = (double)p->fsx*p->ssy - p->ssx*p->fsy; p->xfs = p->ssy / d; p->yfs = -p->ssx / d; p->xss = -p->fsy / d; p->yss = p->fsx / d; } if ( reject ) return NULL; fclose(fh); return det; } void free_detector_geometry(struct detector *det) { free(det->panels); free(det); } struct detector *simple_geometry(const struct image *image) { struct detector *geom; geom = calloc(1, sizeof(struct detector)); geom->n_panels = 1; geom->panels = calloc(1, sizeof(struct panel)); geom->panels[0].min_fs = 0; geom->panels[0].max_fs = image->width-1; geom->panels[0].min_ss = 0; geom->panels[0].max_ss = image->height-1; geom->panels[0].cnx = -image->width / 2.0; geom->panels[0].cny = -image->height / 2.0; geom->panels[0].fsx = 1; geom->panels[0].fsy = 0; geom->panels[0].ssx = 0; geom->panels[0].ssy = 1; geom->panels[0].xfs = 1; geom->panels[0].xss = 0; geom->panels[0].yfs = 0; geom->panels[0].yss = 1; return geom; } int reverse_2d_mapping(double x, double y, double *pfs, double *pss, struct detector *det) { int i; for ( i=0; in_panels; i++ ) { struct panel *p = &det->panels[i]; double cx, cy, fs, ss; /* Get position relative to corner */ cx = x - p->cnx; cy = y - p->cny; /* Reverse the transformation matrix */ fs = cx*p->xfs + cy*p->yfs; ss = cx*p->xss + cy*p->yss; /* In range? */ if ( fs < 0 ) continue; if ( ss < 0 ) continue; if ( fs > (p->max_fs-p->min_fs+1) ) continue; if ( ss > (p->max_ss-p->min_ss+1) ) continue; *pfs = fs + p->min_fs; *pss = ss + p->min_ss; return 0; } return 1; } static void check_extents(struct panel p, double *min_x, double *min_y, double *max_x, double *max_y, double fs, double ss) { double xs, ys, rx, ry; xs = fs*p.fsx + ss*p.ssx; ys = fs*p.fsy + ss*p.ssy; rx = xs + p.cnx; ry = ys + p.cny; if ( rx > *max_x ) *max_x = rx; if ( ry > *max_y ) *max_y = ry; if ( rx < *min_x ) *min_x = rx; if ( ry < *min_y ) *min_y = ry; } void get_pixel_extents(struct detector *det, double *min_x, double *min_y, double *max_x, double *max_y) { int i; *min_x = 0.0; *max_x = 0.0; *min_y = 0.0; *max_y = 0.0; /* To determine the maximum extents of the detector, put all four * corners of each panel through the transformations and watch for the * biggest */ for ( i=0; in_panels; i++ ) { check_extents(det->panels[i], min_x, min_y, max_x, max_y, 0.0, 0.0); check_extents(det->panels[i], min_x, min_y, max_x, max_y, 0.0, det->panels[i].max_ss-det->panels[i].min_ss+1); check_extents(det->panels[i], min_x, min_y, max_x, max_y, det->panels[i].max_fs-det->panels[i].min_fs+1, 0.0); check_extents(det->panels[i], min_x, min_y, max_x, max_y, det->panels[i].max_fs-det->panels[i].min_fs+1, det->panels[i].max_ss-det->panels[i].min_ss+1); } }