/* * stream.c * * Stream tools * * (c) 2006-2011 Thomas White * * Part of CrystFEL - crystallography with a FEL * */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "cell.h" #include "utils.h" #include "image.h" #include "stream.h" #define CHUNK_START_MARKER "----- Begin chunk -----" #define CHUNK_END_MARKER "----- End chunk -----" static void exclusive(const char *a, const char *b) { ERROR("The stream options '%s' and '%s' are mutually exclusive.\n", a, b); } int parse_stream_flags(const char *a) { int n, i; int ret = STREAM_NONE; char **flags; n = assplode(a, ",", &flags, ASSPLODE_NONE); for ( i=0; ireflections, &iter); refl != NULL; refl = next_refl(refl, iter) ) { signed int h, k, l; double intensity, esd_i, s; get_indices(refl, &h, &k, &l); intensity = get_intensity(refl); esd_i = 0.0; /* FIXME! */ s = 0.0; /* FIXME! */ /* h, k, l, I, sigma(I), s */ fprintf(ofh, "%3i %3i %3i %10.2f %s %10.2f %10.2f %7i\n", h, k, l, intensity, " -", esd_i, s/1.0e9, 1); } } static void write_peaks(struct image *image, FILE *ofh) { int i; fprintf(ofh, "Peaks from peak search\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, "%8.3f %8.3f %8.3f %12.3f\n", f->fs, f->ss, q/1.0e9, f->intensity); } } void write_chunk(FILE *ofh, struct image *i, int f) { double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; double a, b, c, al, be, ga; fprintf(ofh, CHUNK_START_MARKER"\n"); fprintf(ofh, "Image filename: %s\n", i->filename); if ( i->indexed_cell != NULL ) { cell_get_parameters(i->indexed_cell, &a, &b, &c, &al, &be, &ga); fprintf(ofh, "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(i->indexed_cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); fprintf(ofh, "astar = %+9.7f %+9.7f %+9.7f nm^-1\n", asx/1e9, asy/1e9, asz/1e9); fprintf(ofh, "bstar = %+9.7f %+9.7f %+9.7f nm^-1\n", bsx/1e9, bsy/1e9, bsz/1e9); fprintf(ofh, "cstar = %+9.7f %+9.7f %+9.7f nm^-1\n", csx/1e9, csy/1e9, csz/1e9); } else { fprintf(ofh, "No unit cell from indexing.\n"); } if ( i->i0_available ) { fprintf(ofh, "I0 = %7.5f (arbitrary units)\n", i->i0); } else { fprintf(ofh, "I0 = invalid\n"); } fprintf(ofh, "photon_energy_eV = %f\n", J_to_eV(ph_lambda_to_en(i->lambda))); if ( (f & STREAM_PEAKS) || ((f & STREAM_PEAKS_IF_INDEXED) && (i->indexed_cell != NULL)) ) { fprintf(ofh, "\n"); write_peaks(i, ofh); } if ( (f & STREAM_PIXELS) || (f & STREAM_INTEGRATED) ) { fprintf(ofh, "\n"); write_reflections(i, ofh); } fprintf(ofh, CHUNK_END_MARKER"\n\n"); } 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; } /* Read the next chunk from a stream and fill in 'image' */ int read_chunk(FILE *fh, 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_filename = 0; int have_cell = 0; int have_ev = 0; if ( find_start_of_chunk(fh) ) return 1; image->i0_available = 0; do { float u, v, w; rval = fgets(line, 1023, fh); /* Trouble? */ if ( rval == NULL ) return 1; chomp(line); if ( strncmp(line, "Image filename: ", 16) == 0 ) { image->filename = strdup(line+16); have_filename = 1; } if ( strncmp(line, "I0 = ", 5) == 0 ) { image->i0 = atof(line+5); image->i0_available = 1; } 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 ( have_as && have_bs && have_cs ) { image->indexed_cell = cell_new_from_axes(as, bs, cs); have_cell = 1; } if ( strncmp(line, "photon_energy_eV = ", 19) == 0 ) { image->lambda = ph_en_to_lambda(eV_to_J(atof(line+19))); have_ev = 1; } } while ( strcmp(line, CHUNK_END_MARKER) != 0 ); if ( have_filename && have_cell && have_ev ) return 0; ERROR("Incomplete chunk found in input file.\n"); return 1; } int find_chunk(FILE *fh, UnitCell **cell, char **filename, double *ev) { char line[1024]; char *rval = NULL; int have_ev = 0; int have_cell = 0; int have_filename = 0; long start_of_chunk = 0; do { const long start_of_line = ftell(fh); rval = fgets(line, 1023, fh); if ( rval == NULL ) continue; chomp(line); if ( strncmp(line, "Reflections from indexing", 25) == 0 ) { *filename = strdup(line+29); *cell = NULL; *ev = 0.0; have_cell = 0; have_ev = 0; have_filename = 1; start_of_chunk = ftell(fh); } if ( !have_filename ) continue; if ( strncmp(line, "astar = ", 8) == 0 ) { fseek(fh, start_of_line, 0); *cell = read_orientation_matrix(fh); have_cell = 1; } if ( strncmp(line, "photon_energy_eV = ", 19) == 0 ) { *ev = atof(line+19); have_ev = 1; } if ( strlen(line) == 0 ) { if ( have_filename && have_cell && have_ev ) { fseek(fh, start_of_chunk, 0); return 0; } } } while ( rval != NULL ); return 1; }