/* * stream.c * * Stream tools * * Copyright © 2013 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * Copyright © 2012 Richard Kirian * * Authors: * 2010-2013 Thomas White * 2011 Richard Kirian * 2011 Andrew Aquila * * 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 "cell.h" #include "cell-utils.h" #include "utils.h" #include "image.h" #include "stream.h" #include "reflist.h" #include "reflist-utils.h" #define LATEST_MAJOR_VERSION (2) #define LATEST_MINOR_VERSION (1) struct _stream { FILE *fh; int major_version; int minor_version; }; static int read_peaks(FILE *fh, struct image *image) { char *rval = NULL; int first = 1; image->features = image_feature_list_new(); do { char line[1024]; float x, y, d, intensity; int r; rval = fgets(line, 1023, fh); if ( rval == NULL ) continue; chomp(line); if ( strcmp(line, PEAK_LIST_END_MARKER) == 0 ) return 0; r = sscanf(line, "%f %f %f %f", &x, &y, &d, &intensity); if ( (r != 4) && (!first) ) { ERROR("Failed to parse peak list line.\n"); ERROR("The failed line was: '%s'\n", line); return 1; } first = 0; if ( r == 4 ) { image_add_feature(image->features, x, y, image, intensity, NULL); } } while ( rval != NULL ); /* Got read error of some kind before finding PEAK_LIST_END_MARKER */ return 1; } static void write_peaks(struct image *image, FILE *ofh) { int i; fprintf(ofh, PEAK_LIST_START_MARKER"\n"); fprintf(ofh, " fs/px ss/px (1/d)/nm^-1 Intensity\n"); for ( i=0; ifeatures); i++ ) { struct imagefeature *f; struct rvec r; double q; f = image_get_feature(image->features, i); if ( f == NULL ) continue; r = get_q(image, f->fs, f->ss, NULL, 1.0/image->lambda); q = modulus(r.u, r.v, r.w); fprintf(ofh, "%7.2f %7.2f %10.2f %10.2f\n", f->fs, f->ss, q/1.0e9, f->intensity); } fprintf(ofh, PEAK_LIST_END_MARKER"\n"); } static void write_crystal(Stream *st, Crystal *cr, int include_reflections) { UnitCell *cell; RefList *reflist; double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; double a, b, c, al, be, ga; fprintf(st->fh, CRYSTAL_START_MARKER"\n"); cell = crystal_get_cell(cr); assert(cell != NULL); cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga); fprintf(st->fh, "Cell parameters %7.5f %7.5f %7.5f nm," " %7.5f %7.5f %7.5f deg\n", a*1.0e9, b*1.0e9, c*1.0e9, rad2deg(al), rad2deg(be), rad2deg(ga)); cell_get_reciprocal(cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); fprintf(st->fh, "astar = %+9.7f %+9.7f %+9.7f nm^-1\n", asx/1e9, asy/1e9, asz/1e9); fprintf(st->fh, "bstar = %+9.7f %+9.7f %+9.7f nm^-1\n", bsx/1e9, bsy/1e9, bsz/1e9); fprintf(st->fh, "cstar = %+9.7f %+9.7f %+9.7f nm^-1\n", csx/1e9, csy/1e9, csz/1e9); fprintf(st->fh, "lattice_type = %s\n", str_lattice(cell_get_lattice_type(cell))); fprintf(st->fh, "centering = %c\n", cell_get_centering(cell)); fprintf(st->fh, "unique_axis = %c\n", cell_get_unique_axis(cell)); reflist = crystal_get_reflections(cr); if ( reflist != NULL ) { fprintf(st->fh, "diffraction_resolution_limit" " = %.2f nm^-1 or %.2f A\n", crystal_get_resolution_limit(cr)/1e9, 1e9 / crystal_get_resolution_limit(cr)); fprintf(st->fh, "num_reflections = %i\n", num_reflections(reflist)); fprintf(st->fh, "num_saturated_reflections = %lli\n", crystal_get_num_saturated_reflections(cr)); } if ( include_reflections ) { if ( reflist != NULL ) { fprintf(st->fh, REFLECTION_START_MARKER"\n"); write_reflections_to_file(st->fh, reflist); fprintf(st->fh, REFLECTION_END_MARKER"\n"); } else { fprintf(st->fh, "No integrated reflections.\n"); } } fprintf(st->fh, CRYSTAL_END_MARKER"\n"); } void write_chunk(Stream *st, struct image *i, struct hdfile *hdfile, int include_peaks, int include_reflections) { int j; char *indexer; fprintf(st->fh, CHUNK_START_MARKER"\n"); fprintf(st->fh, "Image filename: %s\n", i->filename); indexer = indexer_str(i->indexed_by); fprintf(st->fh, "indexed_by = %s\n", indexer); free(indexer); if ( i->det != NULL ) { int j; for ( j=0; jdet->n_panels; j++ ) { fprintf(st->fh, "camera_length_%s = %f\n", i->det->panels[j].name, i->det->panels[j].clen); } for ( j=0; jdet->n_rigid_groups; j++ ) { struct rigid_group *rg = i->det->rigid_groups[j]; if ( !rg->have_deltas ) continue; fprintf(st->fh, "rg_delta_%s_fsx = %f\n", rg->name, rg->d_fsx); fprintf(st->fh, "rg_delta_%s_ssx = %f\n", rg->name, rg->d_ssx); fprintf(st->fh, "rg_delta_%s_cnx = %f\n", rg->name, rg->d_cnx); fprintf(st->fh, "rg_delta_%s_fsy = %f\n", rg->name, rg->d_fsy); fprintf(st->fh, "rg_delta_%s_ssy = %f\n", rg->name, rg->d_ssy); fprintf(st->fh, "rg_delta_%s_cny = %f\n", rg->name, rg->d_cny); } } copy_hdf5_fields(hdfile, i->copyme, st->fh); fprintf(st->fh, "num_peaks = %lli\n", i->num_peaks); fprintf(st->fh, "num_saturated_peaks = %lli\n", i->num_saturated_peaks); if ( include_peaks ) { write_peaks(i, st->fh); } fprintf(st->fh, "photon_energy_eV = %f\n", J_to_eV(ph_lambda_to_en(i->lambda))); for ( j=0; jn_crystals; j++ ) { write_crystal(st, i->crystals[j], include_reflections); } fprintf(st->fh, CHUNK_END_MARKER"\n"); fflush(st->fh); } static int find_start_of_chunk(FILE *fh) { char *rval = NULL; char line[1024]; do { rval = fgets(line, 1023, fh); /* Trouble? */ if ( rval == NULL ) return 1; chomp(line); } while ( strcmp(line, CHUNK_START_MARKER) != 0 ); return 0; } void read_crystal(Stream *st, struct image *image) { char line[1024]; char *rval = NULL; struct rvec as, bs, cs; int have_as = 0; int have_bs = 0; int have_cs = 0; int have_latt = 0; int have_cen = 0; int have_ua = 0; char centering = 'P'; char unique_axis = '*'; LatticeType lattice_type = L_TRICLINIC; Crystal *cr; int n; Crystal **crystals_new; cr = crystal_new(); if ( cr == NULL ) { ERROR("Failed to allocate crystal!\n"); return; } do { float u, v, w; char c; rval = fgets(line, 1023, st->fh); /* Trouble? */ if ( rval == NULL ) break; chomp(line); if ( sscanf(line, "astar = %f %f %f", &u, &v, &w) == 3 ) { as.u = u*1e9; as.v = v*1e9; as.w = w*1e9; have_as = 1; } if ( sscanf(line, "bstar = %f %f %f", &u, &v, &w) == 3 ) { bs.u = u*1e9; bs.v = v*1e9; bs.w = w*1e9; have_bs = 1; } if ( sscanf(line, "cstar = %f %f %f", &u, &v, &w) == 3 ) { cs.u = u*1e9; cs.v = v*1e9; cs.w = w*1e9; have_cs = 1; } if ( sscanf(line, "centering = %c", &c) == 1 ) { if ( !have_cen ) { centering = c; have_cen = 1; } else { ERROR("Duplicate centering ignored.\n"); } } if ( sscanf(line, "unique_axis = %c", &c) == 1 ) { if ( !have_ua ) { unique_axis = c; have_ua = 1; } else { ERROR("Duplicate unique axis ignored.\n"); } } if ( strncmp(line, "lattice_type = ", 15) == 0 ) { if ( !have_latt ) { lattice_type = lattice_from_str(line+15); have_latt = 1; } else { ERROR("Duplicate lattice type ignored.\n"); } } if ( strncmp(line, "num_saturated_reflections = ", 28) == 0 ) { int n = atoi(line+28); crystal_set_num_saturated_reflections(cr, n); } if ( strcmp(line, REFLECTION_START_MARKER) == 0 ) { RefList *reflections; reflections = read_reflections_from_file(st->fh); if ( reflections == NULL ) { ERROR("Failed while reading reflections\n"); break; } crystal_set_reflections(cr, reflections); } if ( strcmp(line, CRYSTAL_END_MARKER) == 0 ) break; } while ( 1 ); if ( have_as && have_bs && have_cs ) { UnitCell *cell; cell = crystal_get_cell(cr); if ( cell != NULL ) { ERROR("Duplicate cell found in stream!\n"); ERROR("I'll use the most recent one.\n"); cell_free(cell); } cell = cell_new_from_reciprocal_axes(as, bs, cs); if ( have_cen && have_ua && have_latt ) { cell_set_centering(cell, centering); cell_set_unique_axis(cell, unique_axis); cell_set_lattice_type(cell, lattice_type); } /* else keep default triclinic P */ crystal_set_cell(cr, cell); have_as = 0; have_bs = 0; have_cs = 0; have_latt = 0; have_ua = 0; have_cen = 0; } /* Add crystal to the list for this image */ n = image->n_crystals+1; crystals_new = realloc(image->crystals, n*sizeof(Crystal *)); if ( crystals_new == NULL ) { ERROR("Failed to expand crystal list!\n"); } else { image->crystals = crystals_new; image->crystals[image->n_crystals++] = cr; } } /* Read the next chunk from a stream and fill in 'image' */ int read_chunk(Stream *st, struct image *image) { char line[1024]; char *rval = NULL; int have_filename = 0; int have_ev = 0; if ( find_start_of_chunk(st->fh) ) return 1; image->lambda = -1.0; image->features = NULL; image->crystals = NULL; image->n_crystals = 0; do { rval = fgets(line, 1023, st->fh); /* Trouble? */ if ( rval == NULL ) break; chomp(line); if ( strncmp(line, "Image filename: ", 16) == 0 ) { image->filename = strdup(line+16); have_filename = 1; } if ( strncmp(line, "photon_energy_eV = ", 19) == 0 ) { image->lambda = ph_en_to_lambda(eV_to_J(atof(line+19))); have_ev = 1; } if ( strncmp(line, "camera_length_", 14) == 0 ) { if ( image->det != NULL ) { int k; char name[1024]; struct panel *p; for ( k=0; kdet, name); if ( p == NULL ) { ERROR("No panel '%s'\n", name); } else { p->clen = atof(line+14+k+3); } } } if ( strcmp(line, PEAK_LIST_START_MARKER) == 0 ) { if ( read_peaks(st->fh, image) ) { ERROR("Failed while reading peaks\n"); return 1; } } if ( strcmp(line, CRYSTAL_START_MARKER) == 0 ) { read_crystal(st, image); } /* A chunk must have at least a filename and a wavelength, * otherwise it's incomplete */ if ( strcmp(line, CHUNK_END_MARKER) == 0 ) { if ( have_filename && have_ev ) return 0; ERROR("Incomplete chunk found in input file.\n"); return 1; } } while ( 1 ); if ( !feof(st->fh) ) { ERROR("Error reading stream.\n"); } return 1; /* Either error or EOF, don't care because we will complain * on the terminal if it was an error. */ } void write_stream_header(FILE *ofh, int argc, char *argv[]) { int i; fprintf(ofh, "Command line:"); for ( i=0; ifh = fopen(filename, "r"); if ( st->fh == NULL ) { free(st); return NULL; } char line[1024]; char *rval; rval = fgets(line, 1023, st->fh); if ( rval == NULL ) { ERROR("Failed to read stream version.\n"); close_stream(st); return NULL; } if ( strncmp(line, "CrystFEL stream format 2.0", 26) == 0 ) { st->major_version = 2; st->minor_version = 0; } else if ( strncmp(line, "CrystFEL stream format 2.1", 26) == 0 ) { st->major_version = 2; st->minor_version = 1; } else { ERROR("Invalid stream, or stream format is too new.\n"); close_stream(st); return NULL; } return st; } Stream *open_stream_fd_for_write(int fd) { Stream *st; st = malloc(sizeof(struct _stream)); if ( st == NULL ) return NULL; st->fh = fdopen(fd, "w"); if ( st->fh == NULL ) { free(st); return NULL; } st->major_version = LATEST_MAJOR_VERSION; st->minor_version = LATEST_MINOR_VERSION; fprintf(st->fh, "CrystFEL stream format %i.%i\n", st->major_version, st->minor_version); return st; } Stream *open_stream_for_write(const char *filename) { int fd; fd = open(filename, O_CREAT | O_TRUNC | O_WRONLY, S_IRUSR | S_IWUSR); if ( fd == -1 ) { ERROR("Failed to open stream.\n"); return NULL; } return open_stream_fd_for_write(fd); } void close_stream(Stream *st) { fclose(st->fh); free(st); } int is_stream(const char *filename) { FILE *fh; char line[1024]; char *rval; fh = fopen(filename, "r"); if ( fh == NULL ) return 0; rval = fgets(line, 1023, fh); fclose(fh); if ( rval == NULL ) return 0; if ( strncmp(line, "CrystFEL stream format 2.0", 26) == 0 ) return 1; if ( strncmp(line, "CrystFEL stream format 2.1", 26) == 0 ) return 1; return 0; } void write_line(Stream *st, const char *line) { fprintf(st->fh, "%s\n", line); fflush(st->fh); } void write_command(Stream *st, int argc, char *argv[]) { int i; if ( argc == 0 ) return; for ( i=0; i 0 ) fprintf(st->fh, " "); fprintf(st->fh, "%s", argv[i]); } fprintf(st->fh, "\n"); } /** * rewind_stream: * @st: A %Stream * * Attempts to set the file pointer for @st to the start of the stream, so that * later calls to read_chunk() will repeat the sequence of chunks from the * start. * * Programs must not assume that this operation always succeeds! * * Returns: non-zero if the stream could not be rewound. */ int rewind_stream(Stream *st) { return fseek(st->fh, 0, SEEK_SET); }