/* * reintegrate.c * * Like "indexamajig", but skip the indexing step * * (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 "utils.h" #include "hdf5-file.h" #include "symmetry.h" #include "peaks.h" #include "stream.h" #include "index.h" #include "thread-pool.h" struct static_integration_args { struct detector *det; pthread_mutex_t *output_mutex; /* Protects the output stream */ int config_cmfilter; int config_polar; int config_satcorr; int config_sa; int config_closer; int config_sanity; FILE *ofh; }; struct integration_args { char *filename; UnitCell *cell; struct static_integration_args static_args; }; struct queue_args { FILE *fh; const char *prefix; int config_basename; struct static_integration_args static_args; }; static void show_help(const char *s) { printf("Syntax: %s [options]\n\n", s); printf( "Like 'indexamajig', but skip the indexing step.\n" "\n" " -h, --help Display this help message.\n" "\n" " -i, --input= Specify the name of the input 'stream'.\n" " (must be a file, not e.g. stdin)\n" " -o, --output= Write out stream to this file. '-' for stdout.\n" " -g. --geometry= Get detector geometry from file.\n" " -x, --prefix=

Prefix filenames from input file with

.\n" " --basename Remove the directory parts of the filenames.\n" " --no-check-prefix Don't attempt to correct the --prefix.\n" " --check-sanity Check that indexed locations approximately correspond\n" " with detected peaks.\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" " --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" " --no-sa Don't correct for the differing solid angles of\n" " the pixels.\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" " -j Run analyses in parallel.\n"); } static void process_image(void *pg, int cookie) { struct integration_args *apargs = pg; struct static_integration_args *pargs = &apargs->static_args; struct hdfile *hdfile; struct image image; image.features = NULL; image.data = NULL; image.flags = NULL; image.indexed_cell = NULL; image.filename = apargs->filename; image.reflections = NULL; image.det = pargs->det; STATUS("Processing '%s'\n", apargs->filename); hdfile = hdfile_open(apargs->filename); if ( hdfile == NULL ) { return; } else if ( hdfile_set_first_image(hdfile, "/") ) { ERROR("Couldn't select path\n"); hdfile_close(hdfile); return; } /* FIXME: Nominal photon energy */ hdf5_read(hdfile, &image, pargs->config_satcorr, 2000.0); map_all_peaks(&image); /* Sanity check */ if ( pargs->config_sanity && !peak_sanity_check(&image, image.indexed_cell, 1, 0.006e9) ) { STATUS("Failed peak sanity check.\n"); } else { output_intensities(&image, apargs->cell, pargs->output_mutex, pargs->config_polar, pargs->config_closer, pargs->ofh, 0, 0.1); } free(image.data); if ( image.flags != NULL ) free(image.flags); hdfile_close(hdfile); free(apargs->filename); cell_free(apargs->cell); free(apargs); } static void *get_image(void *qp) { struct integration_args *pargs; struct queue_args *qargs = qp; UnitCell *cell; char *filename; /* Get the next filename */ if ( find_chunk(qargs->fh, &cell, &filename) ) { return NULL; } pargs = malloc(sizeof(struct integration_args)); if ( qargs->config_basename ) { char *tmp; tmp = safe_basename(filename); free(filename); filename = tmp; } memcpy(&pargs->static_args, &qargs->static_args, sizeof(struct static_integration_args)); pargs->cell = cell; pargs->filename = malloc(1024); snprintf(pargs->filename, 1023, "%s%s", qargs->prefix, filename); free(filename); return pargs; } static void integrate_all(int nthreads, struct detector *det, FILE *fh, int config_basename, const char *prefix, int config_cmfilter, int config_polar, int config_satcorr, int config_sa, int config_closer, int config_sanity, FILE *ofh) { struct queue_args qargs; pthread_mutex_t output_mutex = PTHREAD_MUTEX_INITIALIZER; /* Information required to choose the next image */ qargs.fh = fh; qargs.prefix = prefix; qargs.config_basename = config_basename; /* Information for the task which does not vary */ qargs.static_args.det = det; qargs.static_args.config_cmfilter = config_cmfilter; qargs.static_args.config_polar = config_polar; qargs.static_args.config_satcorr = config_satcorr; qargs.static_args.config_sa = config_sa; qargs.static_args.config_closer = config_closer; qargs.static_args.config_sanity = qargs.static_args.config_sanity; qargs.static_args.output_mutex = &output_mutex; qargs.static_args.ofh = ofh; run_threads(nthreads, process_image, get_image, NULL, &qargs, 0); } int main(int argc, char *argv[]) { int c; char *infile = NULL; char *outfile = NULL; char *geomfile = NULL; FILE *fh; FILE *ofh; char *prefix = NULL; int nthreads = 1; int config_basename = 0; int config_checkprefix = 1; int config_closer = 1; int config_polar = 1; int config_sanity = 0; int config_satcorr = 1; int config_sa = 1; int config_cmfilter = 0; struct detector *det; /* Long options */ const struct option longopts[] = { {"help", 0, NULL, 'h'}, {"input", 1, NULL, 'i'}, {"output", 1, NULL, 'o'}, {"geometry", 1, NULL, 'g'}, {"prefix", 1, NULL, 'x'}, {"basename", 0, &config_basename, 1}, {"no-check-prefix", 0, &config_checkprefix, 0}, {"no-closer-peak", 0, &config_closer, 0}, {"unpolarized", 0, &config_polar, 0}, {"check-sanity", 0, &config_sanity, 1}, {"sat-corr", 0, &config_satcorr, 1}, {"no-sat-corr", 0, &config_satcorr, 0}, {"no-sa", 0, &config_sa, 0}, {"filter-cm", 0, &config_cmfilter, 1}, {0, 0, NULL, 0} }; /* Short options */ while ((c = getopt_long(argc, argv, "hi:g:x:j:o:", longopts, NULL)) != -1) { switch (c) { case 'h' : show_help(argv[0]); return 0; case 'i' : infile = strdup(optarg); break; case 'o' : outfile = strdup(optarg); break; case 'g' : geomfile = strdup(optarg); break; case 'x' : prefix = strdup(optarg); break; case 'j' : nthreads = atoi(optarg); break; case 0 : break; default : return 1; } } if ( infile == NULL ) { infile = strdup("-"); } if ( strcmp(infile, "-") == 0 ) { fh = stdin; } else { fh = fopen(infile, "r"); } if ( fh == NULL ) { ERROR("Failed to open input file '%s'\n", infile); return 1; } free(infile); 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 ( prefix == NULL ) { prefix = strdup(""); } else { if ( config_checkprefix ) { prefix = check_prefix(prefix); } } det = get_detector_geometry(geomfile); if ( det == NULL ) { ERROR("Failed to read detector geometry from '%s'\n", geomfile); return 1; } free(geomfile); rewind(fh); integrate_all(nthreads, det, fh, config_basename, prefix, config_cmfilter, config_polar, config_satcorr, config_sa, config_closer, config_sanity, ofh); fclose(fh); free(prefix); return 0; }