/* * facetron.c * * Profile fitting for coherent nanocrystallography * * (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 "cell.h" #include "hdf5-file.h" #include "detector.h" #define MAX_HITS (1024) static void show_help(const char *s) { printf("Syntax: %s [options]\n\n", s); printf( "Profile fitting for coherent nanocrystallography.\n" "\n" " -h, --help Display this help message.\n" "\n" " -i, --input= Specify the name of the input stream.\n" " Can be '-' for stdin.\n" " -g. --geometry= Get detector geometry from file.\n" ); } /* Predict peaks */ static int find_intersections(struct image *image, UnitCell *cell, double divergence, double bandwidth) { double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; struct reflhit *hits; int np = 0; int hmax, kmax, lmax; double mres; signed int h, k, l; hits = malloc(sizeof(struct reflhit)*MAX_HITS); if ( hits == NULL ) return 0; cell_get_reciprocal(cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); mres = 1.0 / 8.0e-10; /* 8 Angstroms */ hmax = mres / modulus(asx, asy, asz); kmax = mres / modulus(bsx, bsy, bsz); lmax = mres / modulus(csx, csy, csz); for ( h=-hmax; hlambda - image->lambda*bandwidth/2.0; lhigh = image->lambda + image->lambda*bandwidth/2.0; /* Get the coordinates of the reciprocal lattice point */ zl = h*asz + k*bsz + l*csz; if ( zl < 0.0 ) continue; /* Do this check very early */ xl = h*asx + k*bsx + l*csx; yl = h*asy + k*bsy + l*csy; ds_sq = modulus_squared(xl, yl, zl); /* d*^2 */ delta = divergence/image->lambda; dps_sq = ds_sq + pow(delta, 2.0); /* d'*^2 */ /* In range? */ divfact = 2.0 * delta * sqrt(xl*xl + yl*yl); if ( ds_sq - 2.0*zl/llow > 0.0 ) continue; if ( ds_sq - 2.0*zl/lhigh < 0.0 ) continue; /* Work out which panel this peak would fall on */ for ( p=0; pdet->n_panels; p++ ) { /* Camera length for this panel */ cl = image->det->panels[p].clen; /* Coordinates of peak relative to central beam, in m */ xd = cl*xl / (ds_sq/(2.0*zl) - zl); yd = cl*yl / (ds_sq/(2.0*zl) - zl); /* Convert to pixels */ xd *= image->det->panels[p].res; yd *= image->det->panels[p].res; /* Add the coordinates of the central beam */ xda = xd + image->det->panels[p].cx; yda = yd + image->det->panels[p].cy; /* Now, is this on this panel? */ if ( xda < image->det->panels[p].min_x ) continue; if ( xda > image->det->panels[p].max_x ) continue; if ( yda < image->det->panels[p].min_y ) continue; if ( yda > image->det->panels[p].max_y ) continue; /* Woohoo! */ found = 1; break; } if ( !found ) continue; hits[np].h = h; hits[np].k = k; hits[np].l = l; np++; printf("%i %i %i 0.0 (at %f,%f) %i\n", h, k, l, xda, yda, p); } } } free(hits); /* FIXME! */ return np; } static UnitCell *read_orientation_matrix(FILE *fh) { float u, v, w; struct rvec as, bs, cs; UnitCell *cell; char line[1024]; if ( fgets(line, 1023, fh) == NULL ) return NULL; if ( sscanf(line, "astar = %f %f %f", &u, &v, &w) != 3 ) { ERROR("Couldn't read a-star\n"); return NULL; } as.u = u*1e9; as.v = v*1e9; as.w = w*1e9; if ( fgets(line, 1023, fh) == NULL ) return NULL; if ( sscanf(line, "bstar = %f %f %f", &u, &v, &w) != 3 ) { ERROR("Couldn't read b-star\n"); return NULL; } bs.u = u*1e9; bs.v = v*1e9; bs.w = w*1e9; if ( fgets(line, 1023, fh) == NULL ) return NULL; if ( sscanf(line, "cstar = %f %f %f", &u, &v, &w) != 3 ) { ERROR("Couldn't read c-star\n"); return NULL; } cs.u = u*1e9; cs.v = v*1e9; cs.w = w*1e9; cell = cell_new_from_axes(as, bs, cs); return cell; } static int find_chunk(FILE *fh, UnitCell **cell, char **filename) { char line[1024]; char *rval = NULL; do { rval = fgets(line, 1023, fh); if ( rval == NULL ) continue; chomp(line); if ( strncmp(line, "Reflections from indexing", 25) != 0 ) { continue; } *filename = strdup(line+29); /* Skip two lines (while checking for errors) */ rval = fgets(line, 1023, fh); if ( rval == NULL ) continue; rval = fgets(line, 1023, fh); if ( rval == NULL ) continue; *cell = read_orientation_matrix(fh); if ( *cell == NULL ) { STATUS("Got filename but no cell for %s\n", *filename); continue; } return 0; } while ( rval != NULL ); return 1; } int main(int argc, char *argv[]) { int c; char *infile = NULL; FILE *fh; UnitCell *cell; char *filename; struct detector *det; char *geometry = NULL; /* Long options */ const struct option longopts[] = { {"help", 0, NULL, 'h'}, {"input", 1, NULL, 'i'}, {"geometry", 1, NULL, 'g'}, {0, 0, NULL, 0} }; /* Short options */ while ((c = getopt_long(argc, argv, "hi:g:", longopts, NULL)) != -1) { switch (c) { case 'h' : show_help(argv[0]); return 0; case 'i' : infile = strdup(optarg); break; case 'g' : geometry = strdup(optarg); break; case 0 : break; default : return 1; } } if ( infile == NULL ) infile = strdup("-"); if ( strcmp(infile, "-") == 0 ) { fh = stdin; } else { fh = fopen(infile, "r"); } free(infile); if ( fh == NULL ) { ERROR("Couldn't open input stream '%s'\n", infile); return ENOENT; } det = get_detector_geometry(geometry); if ( det == NULL ) { ERROR("Failed to read detector geometry from '%s'\n", geometry); return 1; } free(geometry); /* Loop over all successfully indexed patterns */ while ( find_chunk(fh, &cell, &filename) == 0 ) { struct image image; struct hdfile *hdfile; STATUS("Integrating intensities from '%s'\n", filename); image.det = det; hdfile = hdfile_open(filename); if ( hdfile == NULL ) { return ENOENT; } else if ( hdfile_set_image(hdfile, "/data/data0") ) { ERROR("Couldn't select path\n"); return ENOENT; } hdf5_read(hdfile, &image, 0); find_intersections(&image, cell, 5.0e-3, 3.0/100.0); hdfile_close(hdfile); free(cell); free(filename); free(image.data); free(image.flags); } free(det->panels); free(det); fclose(fh); return 0; }