/* * indexamajig.c * * Index patterns, output hkl+intensity etc. * * (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 #include #include "utils.h" #include "hdf5-file.h" #include "index.h" #include "peaks.h" #include "detector.h" #include "sfac.h" #include "filters.h" #include "reflections.h" #include "thread-pool.h" #include "beam-parameters.h" #include "geometry.h" enum { PEAK_ZAEF, PEAK_HDF5, }; /* Information about the indexing process which is common to all patterns */ struct static_index_args { UnitCell *cell; int config_cmfilter; int config_noisefilter; int config_dumpfound; int config_verbose; int config_nearbragg; int config_polar; int config_satcorr; int config_closer; int config_insane; float threshold; float min_gradient; struct detector *det; IndexingMethod *indm; IndexingPrivate **ipriv; int peaks; int cellr; struct beam_params *beam; const char *element; /* Output stream */ pthread_mutex_t *output_mutex; /* Protects the output stream */ FILE *ofh; }; /* Information about the indexing process for one pattern */ struct index_args { /* "Input" */ char *filename; struct static_index_args static_args; /* "Output" */ int indexable; }; /* Information needed to choose the next task and dispatch it */ struct queue_args { FILE *fh; char *prefix; int config_basename; struct static_index_args static_args; int n_indexable; char *use_this_one_instead; }; static void show_help(const char *s) { printf("Syntax: %s [options]\n\n", s); printf( "Process and index FEL diffraction images.\n" "\n" " -h, --help Display this help message.\n" "\n" " -i, --input= Specify file containing list of images to process.\n" " '-' means stdin, which is the default.\n" " -o, --output= Write indexed stream to this file. '-' for stdout.\n" "\n" " --indexing= Use 'methods' for indexing. Provide one or more\n" " methods separated by commas. Choose from:\n" " none : no indexing (default)\n" " dirax : invoke DirAx\n" " mosflm : invoke MOSFLM (DPS)\n" " -g. --geometry= Get detector geometry from file.\n" " -b, --beam= Get beam parameters from file (provides nominal\n" " wavelength value if no per-shot value is found in\n" " the HDF5 files.\n" " -p, --pdb= PDB file from which to get the unit cell to match.\n" " Default: 'molecule.pdb'.\n" " --basename Remove the directory parts of the filenames.\n" " -x, --prefix=

Prefix filenames from input file with

.\n" " --peaks= Use 'method' for finding peaks. Choose from:\n" " zaef : Use Zaefferer (2000) gradient detection.\n" " This is the default method.\n" " hdf5 : Get from /processing/hitfinder/peakinfo\n" " in the HDF5 file.\n" "\n" "\nWith just the above options, this program does not do much of practical use." "\nYou should also enable some of the following:\n\n" " --near-bragg Output a list of reflection intensities to stdout.\n" " When pixels with fractional indices within 0.1 of\n" " integer values (the Bragg condition) are found,\n" " the integral of pixels within a ten pixel radius\n" " of the nearest-to-Bragg pixel will be reported as\n" " the intensity. The centroid of the pixels will\n" " be given as the coordinates, as well as the h,k,l\n" " (integer) indices of the reflection. If a peak\n" " was located by the initial peak search close to\n" " the \"near Bragg\" location, its coordinates will\n" " be taken as the centre instead.\n" " --dump-peaks Write the results of the peak search to stdout.\n" " The intensities in this list are from the\n" " centroid/integration procedure.\n" "\n" "\nFor more control over the process, you might need:\n\n" " --cell-reduction= Use as the cell reduction method. Choose from:\n" " none : no matching, just use the raw cell.\n" " reduce : full cell reduction.\n" " compare : match by at most changing the order of\n" " the indices.\n" " --filter-cm Perform common-mode noise subtraction on images\n" " before proceeding. Intensities will be extracted\n" " from the image as it is after this processing.\n" " --filter-noise Apply an aggressive noise filter which sets all\n" " pixels in each 3x3 region to zero if any of them\n" " have negative values. Intensity measurement will\n" " be performed on the image as it was before this.\n" " --unpolarized Don't correct for the polarisation of the X-rays.\n" " --no-sat-corr Don't correct values of saturated peaks using a\n" " table included in the HDF5 file.\n" " --threshold= Only accept peaks above ADU. Default: 800.\n" " --min-gradient= Minimum gradient for Zaefferer peak search.\n" " Default: 100,000.\n" " -e, --image= Use this image from the HDF5 file.\n" " Example: /data/data0." " Default: The first one found.\n" "\n" "\nOptions for greater performance or verbosity:\n\n" " --verbose Be verbose about indexing.\n" " -j Run analyses in parallel. Default 1.\n" "\n" "\nOptions you probably won't need:\n\n" " --no-check-prefix Don't attempt to correct the --prefix.\n" " --no-closer-peak Don't integrate from the location of a nearby peak\n" " instead of the position closest to the reciprocal\n" " lattice point.\n" " --insane Don't check that the reduced cell accounts for at\n" " least 10%% of the located peaks.\n" ); } static void process_image(void *pp, int cookie) { struct index_args *pargs = pp; struct hdfile *hdfile; struct image image; float *data_for_measurement; size_t data_size; char *filename = pargs->filename; UnitCell *cell = pargs->static_args.cell; int config_cmfilter = pargs->static_args.config_cmfilter; int config_noisefilter = pargs->static_args.config_noisefilter; int config_dumpfound = pargs->static_args.config_dumpfound; int config_verbose = pargs->static_args.config_verbose; int config_nearbragg = pargs->static_args.config_nearbragg; int config_polar = pargs->static_args.config_polar; IndexingMethod *indm = pargs->static_args.indm; const struct beam_params *beam = pargs->static_args.beam; image.features = NULL; image.data = NULL; image.indexed_cell = NULL; image.id = cookie; image.filename = filename; image.det = pargs->static_args.det; STATUS("Processing '%s'\n", image.filename); pargs->indexable = 0; hdfile = hdfile_open(filename); if ( hdfile == NULL ) return; if ( pargs->static_args.element != NULL ) { int r; r = hdfile_set_image(hdfile, pargs->static_args.element); if ( r ) { ERROR("Couldn't select path '%s'\n", pargs->static_args.element); hdfile_close(hdfile); return; } } else { int r; r = hdfile_set_first_image(hdfile, "/"); if ( r ) { ERROR("Couldn't select first path\n"); hdfile_close(hdfile); return; } } hdf5_read(hdfile, &image, pargs->static_args.config_satcorr); if ( image.lambda < 0.0 ) { if ( beam != NULL ) { image.lambda = beam->photon_energy; } else { ERROR("No wavelength in file, so you need to give " "a beam parameters file with -b.\n"); hdfile_close(hdfile); return; } } if ( config_cmfilter ) { filter_cm(&image); } /* Take snapshot of image after CM subtraction but before * the aggressive noise filter. */ data_size = image.width*image.height*sizeof(float); data_for_measurement = malloc(data_size); if ( config_noisefilter ) { filter_noise(&image, data_for_measurement); } else { memcpy(data_for_measurement, image.data, data_size); } switch ( pargs->static_args.peaks ) { case PEAK_HDF5 : /* Get peaks from HDF5 */ if ( get_peaks(&image, hdfile) ) { ERROR("Failed to get peaks from HDF5 file.\n"); return; } break; case PEAK_ZAEF : search_peaks(&image, pargs->static_args.threshold, pargs->static_args.min_gradient); break; } /* Get rid of noise-filtered version at this point * - it was strictly for the purposes of peak detection. */ free(image.data); image.data = data_for_measurement; if ( config_dumpfound ) { dump_peaks(&image, pargs->static_args.ofh, pargs->static_args.output_mutex); } /* Not indexing? Then there's nothing left to do. */ if ( indm == NULL ) goto done; /* Calculate orientation matrix (by magic) */ index_pattern(&image, cell, indm, pargs->static_args.cellr, config_verbose, pargs->static_args.ipriv, pargs->static_args.config_insane); /* No cell at this point? Then we're done. */ if ( image.indexed_cell == NULL ) goto done; pargs->indexable = 1; /* Measure intensities if requested */ if ( config_nearbragg ) { RefList *reflections; image.div = beam->divergence; image.bw = beam->bandwidth; image.profile_radius = 0.0001e9; //reflections = find_intersections(&image, image.indexed_cell, // 0); reflections = find_projected_peaks(&image, image.indexed_cell, 0, 0.1); output_intensities(&image, image.indexed_cell, reflections, pargs->static_args.output_mutex, config_polar, pargs->static_args.config_closer, pargs->static_args.ofh); reflist_free(reflections); } /* Only free cell if found */ cell_free(image.indexed_cell); done: free(image.data); free(image.flags); image_feature_list_free(image.features); hdfile_close(hdfile); } static void *get_image(void *qp) { char *line; struct index_args *pargs; char *rval; struct queue_args *qargs = qp; /* Initialise new task arguments */ pargs = malloc(sizeof(struct index_args)); memcpy(&pargs->static_args, &qargs->static_args, sizeof(struct static_index_args)); /* Get the next filename */ if ( qargs->use_this_one_instead != NULL ) { line = qargs->use_this_one_instead; qargs->use_this_one_instead = NULL; } else { line = malloc(1024*sizeof(char)); rval = fgets(line, 1023, qargs->fh); if ( rval == NULL ) { free(pargs); return NULL; } chomp(line); } if ( qargs->config_basename ) { char *tmp; tmp = safe_basename(line); free(line); line = tmp; } pargs->filename = malloc(strlen(qargs->prefix)+strlen(line)+1); snprintf(pargs->filename, 1023, "%s%s", qargs->prefix, line); free(line); return pargs; } static void finalise_image(void *qp, void *pp) { struct queue_args *qargs = qp; struct index_args *pargs = pp; qargs->n_indexable += pargs->indexable; free(pargs->filename); free(pargs); } int main(int argc, char *argv[]) { int c; char *filename = NULL; char *outfile = NULL; FILE *fh; FILE *ofh; char *rval = NULL; int n_images; int config_noindex = 0; int config_dumpfound = 0; int config_nearbragg = 0; int config_cmfilter = 0; int config_noisefilter = 0; int config_verbose = 0; int config_polar = 1; int config_satcorr = 1; int config_checkprefix = 1; int config_closer = 1; int config_insane = 0; int config_basename = 0; float threshold = 800.0; float min_gradient = 100000.0; struct detector *det; char *geometry = NULL; IndexingMethod *indm; IndexingPrivate **ipriv; int indexer_needs_cell; int reduction_needs_cell; char *indm_str = NULL; UnitCell *cell; char *pdb = NULL; char *prefix = NULL; char *speaks = NULL; char *scellr = NULL; int cellr; int peaks; int nthreads = 1; int i; pthread_mutex_t output_mutex = PTHREAD_MUTEX_INITIALIZER; char *prepare_line; char prepare_filename[1024]; struct queue_args qargs; struct beam_params *beam = NULL; char *element = NULL; double nominal_photon_energy; /* Long options */ const struct option longopts[] = { {"help", 0, NULL, 'h'}, {"input", 1, NULL, 'i'}, {"output", 1, NULL, 'o'}, {"no-index", 0, &config_noindex, 1}, {"dump-peaks", 0, &config_dumpfound, 1}, {"peaks", 1, NULL, 2}, {"cell-reduction", 1, NULL, 3}, {"near-bragg", 0, &config_nearbragg, 1}, {"indexing", 1, NULL, 'z'}, {"geometry", 1, NULL, 'g'}, {"beam", 1, NULL, 'b'}, {"filter-cm", 0, &config_cmfilter, 1}, {"filter-noise", 0, &config_noisefilter, 1}, {"verbose", 0, &config_verbose, 1}, {"pdb", 1, NULL, 'p'}, {"prefix", 1, NULL, 'x'}, {"unpolarized", 0, &config_polar, 0}, {"no-sat-corr", 0, &config_satcorr, 0}, {"sat-corr", 0, &config_satcorr, 1}, /* Compat */ {"threshold", 1, NULL, 't'}, {"min-gradient", 1, NULL, 4}, {"no-check-prefix", 0, &config_checkprefix, 0}, {"no-closer-peak", 0, &config_closer, 0}, {"insane", 0, &config_insane, 1}, {"image", 1, NULL, 'e'}, {"basename", 0, &config_basename, 1}, {0, 0, NULL, 0} }; /* Short options */ while ((c = getopt_long(argc, argv, "hi:wp:j:x:g:t:o:b:e:", longopts, NULL)) != -1) { switch (c) { case 'h' : show_help(argv[0]); return 0; case 'i' : filename = strdup(optarg); break; case 'o' : outfile = strdup(optarg); break; case 'z' : indm_str = strdup(optarg); break; case 'p' : pdb = strdup(optarg); break; case 'x' : prefix = strdup(optarg); break; case 'j' : nthreads = atoi(optarg); break; case 'g' : geometry = strdup(optarg); break; case 't' : threshold = strtof(optarg, NULL); break; case 'b' : beam = get_beam_parameters(optarg); if ( beam == NULL ) { ERROR("Failed to load beam parameters" " from '%s'\n", optarg); return 1; } break; case 2 : speaks = strdup(optarg); break; case 3 : scellr = strdup(optarg); break; case 4 : min_gradient = strtof(optarg, NULL); break; case 'e' : element = strdup(optarg); break; case 0 : break; default : return 1; } } if ( filename == NULL ) { filename = strdup("-"); } if ( strcmp(filename, "-") == 0 ) { fh = stdin; } else { fh = fopen(filename, "r"); } if ( fh == NULL ) { ERROR("Failed to open input file '%s'\n", filename); return 1; } free(filename); if ( outfile == NULL ) { outfile = strdup("-"); } if ( strcmp(outfile, "-") == 0 ) { ofh = stdout; } else { ofh = fopen(outfile, "w"); } if ( ofh == NULL ) { ERROR("Failed to open output file '%s'\n", outfile); return 1; } free(outfile); if ( speaks == NULL ) { speaks = strdup("zaef"); STATUS("You didn't specify a peak detection method.\n"); STATUS("I'm using 'zaef' for you.\n"); } if ( strcmp(speaks, "zaef") == 0 ) { peaks = PEAK_ZAEF; } else if ( strcmp(speaks, "hdf5") == 0 ) { peaks = PEAK_HDF5; } else { ERROR("Unrecognised peak detection method '%s'\n", speaks); return 1; } free(speaks); if ( pdb == NULL ) { pdb = strdup("molecule.pdb"); } if ( prefix == NULL ) { prefix = strdup(""); } else { if ( config_checkprefix ) { prefix = check_prefix(prefix); } } if ( nthreads == 0 ) { ERROR("Invalid number of threads.\n"); return 1; } if ( strcmp(indm_str, "none") == 0 ) { STATUS("Not indexing anything.\n"); indexer_needs_cell = 0; reduction_needs_cell = 0; indm = NULL; cellr = CELLR_NONE; } else { if ( indm_str == NULL ) { STATUS("You didn't specify an indexing method, so I " " won't try to index anything.\n" "If that isn't what you wanted, re-run with" " --indexing=.\n"); indm = NULL; indexer_needs_cell = 0; } else { indm = build_indexer_list(indm_str, &indexer_needs_cell); if ( indm == NULL ) { ERROR("Invalid indexer list '%s'\n", indm_str); return 1; } free(indm_str); } reduction_needs_cell = 0; if ( scellr == NULL ) { STATUS("You didn't specify a cell reduction method, so" " I'm going to use 'reduce'.\n"); cellr = CELLR_REDUCE; reduction_needs_cell = 1; } else if ( strcmp(scellr, "none") == 0 ) { cellr = CELLR_NONE; } else if ( strcmp(scellr, "reduce") == 0) { cellr = CELLR_REDUCE; reduction_needs_cell = 1; } else if ( strcmp(scellr, "compare") == 0) { cellr = CELLR_COMPARE; reduction_needs_cell = 1; } else { ERROR("Unrecognised cell reduction method '%s'\n", scellr); return 1; } free(scellr); /* free(NULL) is OK. */ } /* No indexing -> no reduction */ if ( indm == NULL ) reduction_needs_cell = 0; if ( geometry == NULL ) { ERROR("You need to specify a geometry file with --geometry\n"); return 1; } det = get_detector_geometry(geometry); if ( det == NULL ) { ERROR("Failed to read detector geometry from '%s'\n", geometry); return 1; } free(geometry); if ( reduction_needs_cell || indexer_needs_cell ) { cell = load_cell_from_pdb(pdb); if ( cell == NULL ) { ERROR("Couldn't read unit cell (from %s)\n", pdb); return 1; } } else { STATUS("No cell needed for these choices of indexing" " and reduction.\n"); cell = NULL; } free(pdb); /* Start by writing the entire command line to stdout */ fprintf(ofh, "Command line:"); for ( i=0; iphoton_energy; } else { STATUS("No beam parameters file was given, so I'm taking the" " nominal photon energy to be 2 keV.\n"); nominal_photon_energy = 2000.0; } /* Get first filename and use it to set up the indexing */ prepare_line = malloc(1024*sizeof(char)); rval = fgets(prepare_line, 1023, fh); if ( rval == NULL ) { ERROR("Failed to get filename to prepare indexing.\n"); return 1; } chomp(prepare_line); if ( config_basename ) { char *tmp; tmp = safe_basename(prepare_line); free(prepare_line); prepare_line = tmp; } snprintf(prepare_filename, 1023, "%s%s", prefix, prepare_line); qargs.use_this_one_instead = prepare_line; /* Prepare the indexer */ if ( indm != NULL ) { ipriv = prepare_indexing(indm, cell, prepare_filename, det, nominal_photon_energy); if ( ipriv == NULL ) { ERROR("Failed to prepare indexing.\n"); return 1; } } else { ipriv = NULL; } gsl_set_error_handler_off(); qargs.static_args.cell = cell; qargs.static_args.config_cmfilter = config_cmfilter; qargs.static_args.config_noisefilter = config_noisefilter; qargs.static_args.config_dumpfound = config_dumpfound; qargs.static_args.config_verbose = config_verbose; qargs.static_args.config_nearbragg = config_nearbragg; qargs.static_args.config_polar = config_polar; qargs.static_args.config_satcorr = config_satcorr; qargs.static_args.config_closer = config_closer; qargs.static_args.config_insane = config_insane; qargs.static_args.cellr = cellr; qargs.static_args.threshold = threshold; qargs.static_args.min_gradient = min_gradient; qargs.static_args.det = det; qargs.static_args.indm = indm; qargs.static_args.ipriv = ipriv; qargs.static_args.peaks = peaks; qargs.static_args.output_mutex = &output_mutex; qargs.static_args.ofh = ofh; qargs.static_args.beam = beam; qargs.static_args.element = element; qargs.fh = fh; qargs.prefix = prefix; qargs.config_basename = config_basename; qargs.n_indexable = 0; n_images = run_threads(nthreads, process_image, get_image, finalise_image, &qargs, 0); cleanup_indexing(ipriv); free(indm); free(ipriv); free(prefix); free(det->panels); free(det); free(element); cell_free(cell); if ( fh != stdin ) fclose(fh); if ( ofh != stdout ) fclose(ofh); STATUS("There were %i images, of which %i could be indexed.\n", n_images, qargs.n_indexable); return 0; }