/* * cubeit.c * * "Full integration" of diffraction data * * (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 "image.h" #include "cell.h" #include "hdf5-file.h" #define MAX_HITS (1024) static void show_help(const char *s) { printf("Syntax: %s [options]\n\n", s); printf( "'Full integration' of diffraction data.\n" "\n" " -h, --help Display this help message.\n" "\n" " -i, --input= Specify the name of the input stream.\n" " Can be '-' for stdin.\n" ); } 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; } int main(int argc, char *argv[]) { int c; char *infile = NULL; FILE *fh; UnitCell *cell; char *filename; unsigned int angles[180]; int i; /* Long options */ const struct option longopts[] = { {"help", 0, NULL, 'h'}, {"input", 1, NULL, 'i'}, {0, 0, NULL, 0} }; /* Short options */ while ((c = getopt_long(argc, argv, "hi:", longopts, NULL)) != -1) { switch (c) { case 'h' : show_help(argv[0]); return 0; case 'i' : infile = strdup(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("Couldn't open input stream '%s'\n", infile); return ENOENT; } /* Initialise histogram */ for ( i=0; i<180; i++ ) angles[i] = 0; /* Loop over all successfully indexed patterns */ while ( find_chunk(fh, &cell, &filename) == 0 ) { struct image image; struct hdfile *hdfile; double ang; double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; unsigned int bin; //STATUS("Processing '%s'\n", filename); #if 0 hdfile = hdfile_open(filename); if ( hdfile == NULL ) { return ENOENT; } else if ( hdfile_set_image(hdfile, "/data/data0") ) { ERROR("Couldn't select path\n"); return ENOENT; } hdf5_read(hdfile, &image, 0); #endif cell_get_reciprocal(cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); ang = angle_between(csx, csy, csz, 0.0, 0.0, 1.0); /* 0->pi */ ang = rad2deg(ang); /* 0->180 deg */ bin = rint(ang); angles[bin]++; } for ( i=0; i<180; i++ ) { STATUS("%i %i\n", i, angles[i]); } return 0; }