/* * indexamajig.c * * Index patterns, output hkl+intensity etc. * * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * Copyright © 2012 Richard Kirian * Copyright © 2012 Lorenzo Galli * * Authors: * 2010-2014 Thomas White * 2011 Richard Kirian * 2012 Lorenzo Galli * 2012 Chunhong Yoon * * This file is part of CrystFEL. * * CrystFEL is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 3 of the License, or * (at your option) any later version. * * CrystFEL is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with CrystFEL. If not, see . * */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include #include #include #include #include #ifdef HAVE_CLOCK_GETTIME #include #else #include #endif #include "version.h" #include "utils.h" #include "hdf5-file.h" #include "index.h" #include "peaks.h" #include "detector.h" #include "filters.h" #include "thread-pool.h" #include "beam-parameters.h" #include "geometry.h" #include "stream.h" #include "reflist-utils.h" #include "cell-utils.h" #include "integration.h" #include "im-sandbox.h" 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" " --version Print CrystFEL version number and exit.\n" "\n" " -i, --input= Specify file containing list of images to process.\n" " '-' means stdin, which is the default.\n" " -o, --output= Write output stream to this file. '-' for stdout.\n" " Default: indexamajig.stream\n" "\n" " --indexing= Use 'methods' for indexing. Provide one or more\n" " methods separated by commas.\n" " See 'man indexamajig' for details.\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 a table in HDF5 file.\n" " --hdf5-peaks=

Find peaks table in HDF5 file here.\n" " Default: /processing/hitfinder/peakinfo\n" " --integration= Perform final pattern integration using .\n" "\n\n" "For more control over the process, you might need:\n\n" " --tolerance= Set the tolerances for cell comparison.\n" " Default: 5,5,5,1.5.\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" " --median-filter= Apply a median filter to the image data. Intensity\n" " measurement will be performed on the image as it\n" " was before this. The side length of the median\n" " filter box will be 2+1. Default: 0 (no filter).\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 squared gradient for Zaefferer peak search.\n" " Default: 100,000.\n" " --min-snr= Minimum signal-to-noise ratio for peaks.\n" " Default: 5.\n" " --check-hdf5-snr Check SNR for peaks from --peaks=hdf5.\n" " --int-radius= Set the integration radii. Default: 4,5,7.\n" "-e, --image= Use this image from the HDF5 file.\n" " Example: /data/data0.\n" " Default: The first one found.\n" " --push-res= Integrate higher than apparent resolution cutoff.\n" "\n" "\nFor time-resolved stuff, you might want to use:\n\n" " --copy-hdf5-field Copy the value of field into the stream. You\n" " can use this option as many times as you need.\n" "\n" "\nOptions for greater performance:\n\n" " -j Run analyses in parallel. Default 1.\n" " --temp-dir= Put the temporary folder under .\n" "\n" "\nOptions you probably won't need:\n\n" " --no-check-prefix Don't attempt to correct the --prefix.\n" " --no-use-saturated During the initial peak search, reject\n" " peaks which contain pixels above max_adu.\n" " --no-revalidate Don't re-integrate and check HDF5 peaks for\n" " validity.\n" " --no-peaks-in-stream Do not record peak search results in the stream.\n" " --no-refls-in-stream Do not record integrated reflections in the stream.\n" " --int-diag= Show debugging information about reflections.\n" ); } static void add_geom_beam_stuff_to_copy_hdf5(struct copy_hdf5_field *copyme, struct detector *det, struct beam_params *beam) { int i; for ( i=0; in_panels; i++ ) { struct panel *p = &det->panels[i]; if ( p->clen_from != NULL ) { add_copy_hdf5_field(copyme, p->clen_from); } } if ( beam->photon_energy_from != NULL ) { add_copy_hdf5_field(copyme, beam->photon_energy_from); } } int main(int argc, char *argv[]) { int c; char *filename = NULL; char *outfile = NULL; FILE *fh; int ofd; int config_checkprefix = 1; int config_basename = 0; int integrate_saturated = 0; IndexingMethod *indm; IndexingPrivate **ipriv; char *indm_str = NULL; char *pdb = NULL; char *prefix = NULL; char *speaks = NULL; char *toler = NULL; int n_proc = 1; struct index_args iargs; char *intrad = NULL; char *int_str = NULL; char *tempdir = NULL; char *int_diag = NULL; /* Defaults */ iargs.cell = NULL; iargs.noisefilter = 0; iargs.median_filter = 0; iargs.satcorr = 1; iargs.tols[0] = 5.0; iargs.tols[1] = 5.0; iargs.tols[2] = 5.0; iargs.tols[3] = 1.5; iargs.threshold = 800.0; iargs.min_gradient = 100000.0; iargs.min_snr = 5.0; iargs.check_hdf5_snr = 0; iargs.det = NULL; iargs.peaks = PEAK_ZAEF; iargs.beam = NULL; iargs.element = NULL; iargs.hdf5_peak_path = strdup("/processing/hitfinder/peakinfo"); iargs.copyme = NULL; iargs.ir_inn = 4.0; iargs.ir_mid = 5.0; iargs.ir_out = 7.0; iargs.use_saturated = 1; iargs.no_revalidate = 0; iargs.stream_peaks = 1; iargs.stream_refls = 1; iargs.int_diag = INTDIAG_NONE; iargs.copyme = new_copy_hdf5_field_list(); if ( iargs.copyme == NULL ) { ERROR("Couldn't allocate HDF5 field list.\n"); return 1; } iargs.indm = NULL; /* No default */ iargs.ipriv = NULL; /* No default */ iargs.int_meth = integration_method("rings-nocen", NULL); iargs.push_res = 0.0; /* Long options */ const struct option longopts[] = { /* Options with long and short versions */ {"help", 0, NULL, 'h'}, {"input", 1, NULL, 'i'}, {"output", 1, NULL, 'o'}, {"indexing", 1, NULL, 'z'}, {"geometry", 1, NULL, 'g'}, {"beam", 1, NULL, 'b'}, {"pdb", 1, NULL, 'p'}, {"prefix", 1, NULL, 'x'}, {"threshold", 1, NULL, 't'}, {"image", 1, NULL, 'e'}, /* Long-only options with no arguments */ {"version", 0, NULL, 20}, {"filter-noise", 0, &iargs.noisefilter, 1}, {"no-check-prefix", 0, &config_checkprefix, 0}, {"basename", 0, &config_basename, 1}, {"no-peaks-in-stream", 0, &iargs.stream_peaks, 0}, {"no-refls-in-stream", 0, &iargs.stream_refls, 0}, {"integrate-saturated",0, &integrate_saturated, 1}, {"no-use-saturated", 0, &iargs.use_saturated, 0}, {"no-revalidate", 0, &iargs.no_revalidate, 1}, {"check-hdf5-snr", 0, &iargs.check_hdf5_snr, 1}, /* Long-only options which don't actually do anything */ {"no-sat-corr", 0, &iargs.satcorr, 0}, {"sat-corr", 0, &iargs.satcorr, 1}, {"no-check-hdf5-snr", 0, &iargs.check_hdf5_snr, 0}, {"use-saturated", 0, &iargs.use_saturated, 1}, /* Long-only options with arguments */ {"peaks", 1, NULL, 2}, {"cell-reduction", 1, NULL, 3}, {"min-gradient", 1, NULL, 4}, {"record", 1, NULL, 5}, {"cpus", 1, NULL, 6}, {"cpugroup", 1, NULL, 7}, {"cpuoffset", 1, NULL, 8}, {"hdf5-peaks", 1, NULL, 9}, {"copy-hdf5-field", 1, NULL, 10}, {"min-snr", 1, NULL, 11}, {"tolerance", 1, NULL, 13}, {"int-radius", 1, NULL, 14}, {"median-filter", 1, NULL, 15}, {"integration", 1, NULL, 16}, {"temp-dir", 1, NULL, 17}, {"int-diag", 1, NULL, 18}, {"push-res", 1, NULL, 19}, {"res-push", 1, NULL, 19}, /* compat */ {0, 0, NULL, 0} }; /* Short options */ while ((c = getopt_long(argc, argv, "hi:o:z:p:x:j:g:t:b:e:", longopts, NULL)) != -1) { switch (c) { case 'h' : show_help(argv[0]); return 0; case 20 : printf("CrystFEL: " CRYSTFEL_VERSIONSTRING "\n"); printf(CRYSTFEL_BOILERPLATE"\n"); 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' : n_proc = atoi(optarg); break; case 'g' : iargs.det = get_detector_geometry(optarg); if ( iargs.det == NULL ) { ERROR("Failed to read detector geometry from " "'%s'\n", optarg); return 1; } break; case 't' : iargs.threshold = strtof(optarg, NULL); break; case 'b' : iargs.beam = get_beam_parameters(optarg); if ( iargs.beam == NULL ) { ERROR("Failed to load beam parameters" " from '%s'\n", optarg); return 1; } break; case 'e' : iargs.element = strdup(optarg); break; case 2 : speaks = strdup(optarg); break; case 3 : ERROR("The option '--cell-reduction' is no longer " "used.\n" "The complete indexing behaviour is now " "controlled using '--indexing'.\n" "See 'man indexamajig' for details of the " "available methods.\n"); return 1; case 4 : iargs.min_gradient = strtof(optarg, NULL); break; case 5 : ERROR("The option '--record' is no longer used.\n" "Use '--no-peaks-in-stream' and" "'--no-refls-in-stream' if you need to control" "the contents of the stream.\n"); return 1; case 6 : case 7 : case 8 : ERROR("The options --cpus, --cpugroup and --cpuoffset" " are no longer used by indexamajig.\n"); break; case 9 : free(iargs.hdf5_peak_path); iargs.hdf5_peak_path = strdup(optarg); break; case 10 : add_copy_hdf5_field(iargs.copyme, optarg); break; case 11 : iargs.min_snr = strtof(optarg, NULL); break; case 13 : toler = strdup(optarg); break; case 14 : intrad = strdup(optarg); break; case 15 : iargs.median_filter = atoi(optarg); break; case 16 : int_str = strdup(optarg); break; case 17 : tempdir = strdup(optarg); break; case 18 : int_diag = strdup(optarg); break; case 19 : if ( sscanf(optarg, "%f", &iargs.push_res) != 1 ) { ERROR("Invalid value for --push-res\n"); return 1; } iargs.push_res *= 1e9; /* nm^-1 -> m^-1 */ break; case 0 : break; case '?' : break; default : ERROR("Unhandled option '%c'\n", c); break; } } if ( tempdir == NULL ) { tempdir = strdup("."); } 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 ( 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 ) { iargs.peaks = PEAK_ZAEF; } else if ( strcmp(speaks, "hdf5") == 0 ) { iargs.peaks = PEAK_HDF5; } else { ERROR("Unrecognised peak detection method '%s'\n", speaks); return 1; } free(speaks); if ( prefix == NULL ) { prefix = strdup(""); } else { if ( config_checkprefix ) { prefix = check_prefix(prefix); } } if ( n_proc == 0 ) { ERROR("Invalid number of processes.\n"); return 1; } 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; } else { indm = build_indexer_list(indm_str); if ( indm == NULL ) { ERROR("Invalid indexer list '%s'\n", indm_str); return 1; } free(indm_str); } if ( int_str != NULL ) { int err; iargs.int_meth = integration_method(int_str, &err); if ( err ) { ERROR("Invalid integration method '%s'\n", int_str); return 1; } free(int_str); } if ( integrate_saturated ) { /* Option provided for backwards compatibility */ iargs.int_meth |= INTEGRATION_SATURATED; } if ( toler != NULL ) { int ttt; ttt = sscanf(toler, "%f,%f,%f,%f", &iargs.tols[0], &iargs.tols[1], &iargs.tols[2], &iargs.tols[3]); if ( ttt != 4 ) { ERROR("Invalid parameters for '--tolerance'\n"); return 1; } free(toler); } if ( intrad != NULL ) { int r; r = sscanf(intrad, "%f,%f,%f", &iargs.ir_inn, &iargs.ir_mid, &iargs.ir_out); if ( r != 3 ) { ERROR("Invalid parameters for '--int-radius'\n"); return 1; } free(intrad); } else { STATUS("WARNING: You did not specify --int-radius.\n"); STATUS("WARNING: I will use the default values, which are" " probably not appropriate for your patterns.\n"); } if ( iargs.det == NULL ) { ERROR("You need to provide a geometry file (please read the" " manual for more details).\n"); return 1; } if ( iargs.beam == NULL ) { ERROR("You need to provide a beam parameters file (please read" " the manual for more details).\n"); return 1; } add_geom_beam_stuff_to_copy_hdf5(iargs.copyme, iargs.det, iargs.beam); if ( pdb != NULL ) { iargs.cell = load_cell_from_pdb(pdb); if ( iargs.cell == NULL ) { ERROR("Couldn't read unit cell (from %s)\n", pdb); return 1; } free(pdb); STATUS("This is what I understood your unit cell to be:\n"); cell_print(iargs.cell); } else { STATUS("No unit cell given.\n"); iargs.cell = NULL; } if ( int_diag != NULL ) { int r; signed int h, k, l; if ( strcmp(int_diag, "random") == 0 ) { iargs.int_diag = INTDIAG_RANDOM; } if ( strcmp(int_diag, "all") == 0 ) { iargs.int_diag = INTDIAG_ALL; } if ( strcmp(int_diag, "negative") == 0 ) { iargs.int_diag = INTDIAG_NEGATIVE; } if ( strcmp(int_diag, "implausible") == 0 ) { iargs.int_diag = INTDIAG_IMPLAUSIBLE; } if ( strcmp(int_diag, "strong") == 0 ) { iargs.int_diag = INTDIAG_STRONG; } r = sscanf(int_diag, "%i,%i,%i", &h, &k, &l); if ( r == 3 ) { iargs.int_diag = INTDIAG_INDICES; iargs.int_diag_h = h; iargs.int_diag_k = k; iargs.int_diag_l = l; } if ( (iargs.int_diag == INTDIAG_NONE) && (strcmp(int_diag, "none") != 0) ) { ERROR("Invalid value for --int-diag.\n"); return 1; } free(int_diag); if ( (n_proc > 1) && (iargs.int_diag != INTDIAG_NONE) ) { n_proc = 1; STATUS("Ignored \"-j\" because you used --int-diag.\n"); } } ofd = open(outfile, O_CREAT | O_TRUNC | O_WRONLY, S_IRUSR | S_IWUSR | S_IRGRP | S_IWGRP | S_IROTH | S_IWOTH); if ( ofd == -1 ) { ERROR("Failed to open stream '%s'\n", outfile); return 1; } free(outfile); /* Prepare the indexer */ if ( indm != NULL ) { ipriv = prepare_indexing(indm, iargs.cell, iargs.det, iargs.beam, iargs.tols); if ( ipriv == NULL ) { ERROR("Failed to prepare indexing.\n"); return 1; } } else { ipriv = NULL; } gsl_set_error_handler_off(); iargs.indm = indm; iargs.ipriv = ipriv; create_sandbox(&iargs, n_proc, prefix, config_basename, fh, ofd, argc, argv, tempdir); free(prefix); free(tempdir); free_detector_geometry(iargs.det); return 0; }