/* * 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 #include #include "utils.h" #include "hdf5-file.h" #include "symmetry.h" #define MAX_THREADS (256) struct process_args { char *filename; int id; /* Thread control */ pthread_mutex_t control_mutex; /* Protects the scary stuff below */ int start; int finish; int done; UnitCell *cell; struct detector *det; char *sym; }; static void show_help(const char *s) { printf("Syntax: %s [options]\n\n", s); printf( "Post-refinement and 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" " (must be a file, not e.g. stdin)\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" " -j Run analyses in parallel.\n"); } static void process_image(struct process_args *pargs) { struct hdfile *hdfile; struct image image; image.features = NULL; image.data = NULL; image.flags = NULL; image.indexed_cell = NULL; image.id = pargs->id; image.filename = pargs->filename; image.hits = NULL; image.n_hits = 0; image.det = pargs->det; /* View head-on (unit cell is tilted) */ image.orientation.w = 1.0; image.orientation.x = 0.0; image.orientation.y = 0.0; image.orientation.z = 0.0; STATUS("Processing '%s'\n", pargs->filename); hdfile = hdfile_open(pargs->filename); if ( hdfile == NULL ) { return; } else if ( hdfile_set_first_image(hdfile, "/") ) { ERROR("Couldn't select path\n"); hdfile_close(hdfile); return; } hdf5_read(hdfile, &image, 1); free(image.data); cell_free(pargs->cell); if ( image.flags != NULL ) free(image.flags); hdfile_close(hdfile); } static void *worker_thread(void *pargsv) { struct process_args *pargs = pargsv; int finish; do { int wakeup; process_image(pargs); pthread_mutex_lock(&pargs->control_mutex); pargs->done = 1; pargs->start = 0; pthread_mutex_unlock(&pargs->control_mutex); /* Go to sleep until told to exit or process next image */ do { pthread_mutex_lock(&pargs->control_mutex); /* Either of these can result in the thread waking up */ wakeup = pargs->start || pargs->finish; finish = pargs->finish; pthread_mutex_unlock(&pargs->control_mutex); usleep(20000); } while ( !wakeup ); } while ( !pargs->finish ); return NULL; } 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; } static void add_to_mean(UnitCell *cell, double *ast, double *bst, double *cst, double *alst, double *best, double *gast) { double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; cell_get_reciprocal(cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); *ast += modulus(asx, asy, asz); *bst += modulus(bsx, bsy, bsz); *cst += modulus(csx, csy, csz); *alst += angle_between(bsx, bsy, bsz, csx, csy, csz); *best += angle_between(asx, asy, asz, csx, csy, csz); *gast += angle_between(asx, asy, asz, bsx, bsy, bsz); } int main(int argc, char *argv[]) { int c; char *infile = NULL; char *geomfile = NULL; FILE *fh; int rval; int n_images; char *prefix = NULL; int nthreads = 1; pthread_t workers[MAX_THREADS]; struct process_args *worker_args[MAX_THREADS]; int worker_active[MAX_THREADS]; int config_basename = 0; int config_checkprefix = 1; struct detector *det; int i; char *sym = NULL; double as, bs, cs, als, bes, gas; /* Long options */ const struct option longopts[] = { {"help", 0, NULL, 'h'}, {"input", 1, NULL, 'i'}, {"geometry", 1, NULL, 'g'}, {"prefix", 1, NULL, 'x'}, {"basename", 0, &config_basename, 1}, {"no-check-prefix", 0, &config_checkprefix, 0}, {0, 0, NULL, 0} }; /* Short options */ while ((c = getopt_long(argc, argv, "hi:g:x:j:", longopts, NULL)) != -1) { switch (c) { case 'h' : show_help(argv[0]); return 0; case 'i' : infile = 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 ( 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); sym = strdup("6/mmm"); /* FIXME: Should be on command line */ as = 0.0; bs = 0.0; cs = 0.0; als = 0.0; bes = 0.0; gas = 0.0; /* Initialise worker arguments */ for ( i=0; ifilename = malloc(1024); worker_active[i] = 0; worker_args[i]->det = det; pthread_mutex_init(&worker_args[i]->control_mutex, NULL); worker_args[i]->sym = sym; } n_images = 0; /* Start threads off */ for ( i=0; ifilename, 1023, "%s%s", prefix, filename); pargs->cell = cell; free(filename); n_images++; pthread_mutex_lock(&pargs->control_mutex); pargs->done = 0; pargs->start = 1; pargs->finish = 0; pthread_mutex_unlock(&pargs->control_mutex); worker_active[i] = 1; r = pthread_create(&workers[i], NULL, worker_thread, pargs); if ( r != 0 ) { worker_active[i] = 0; ERROR("Couldn't start thread %i\n", i); } } /* Keep threads busy until the end of the data */ do { int i; rval = 0; for ( i=0; icontrol_mutex); done = pargs->done; pthread_mutex_unlock(&pargs->control_mutex); if ( !done ) continue; /* Get the next filename */ rval = find_chunk(fh, &cell, &filename); if ( rval == 1 ) break; add_to_mean(cell, &as, &bs, &cs, &als, &bes, &gas); if ( config_basename ) { char *tmp; tmp = basename(filename); free(filename); filename = tmp; } snprintf(pargs->filename, 1023, "%s%s", prefix, filename); pargs->cell = cell; free(filename); n_images++; STATUS("Done %i images\n", n_images); /* Wake the thread up ... */ pthread_mutex_lock(&pargs->control_mutex); pargs->done = 0; pargs->start = 1; pthread_mutex_unlock(&pargs->control_mutex); } } while ( rval == 0 ); /* Join threads */ for ( i=0; icontrol_mutex); pargs->finish = 1; pthread_mutex_unlock(&pargs->control_mutex); /* Wait for it to join */ pthread_join(workers[i], NULL); free: if ( worker_args[i]->filename != NULL ) { free(worker_args[i]->filename); } } fclose(fh); STATUS("There were %i images.\n", n_images); return 0; }