/* * powder_plot.c * * Plot powder patterns * * (c) 2011 Andrew Aquila * (c) 2006-2011 Thomas White * * Part of CrystFEL - crystallography with a FEL * */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include "stream.h" #include "reflist.h" #include "utils.h" #include "image.h" #include "detector.h" #include "index.h" #include "hdf5-file.h" #include "beam-parameters.h" #include "reflist-utils.h" #include "symmetry.h" struct bin_stats { unsigned int N; double total; double mean; double std_dev; double q_min; double q_max; double q_value; double fract; }; struct histogram_info { double q_max; double q_min; double q_delta; unsigned int histsize; int spacing; //linear, q^2, & equal volume }; enum { PLOT_PEAKS, PLOT_HKL, PLOT_REFL, PLOT_H5, PLOT_D }; enum { FILE_STREAM, FILE_HKL, FILE_H5 }; enum { LINEAR, q2, VOLUME }; static int find_q_bin_index(double q, struct histogram_info *info, struct bin_stats *hist) { /* bisection search alg. find q_bin index of order Log(n) time */ int mid; int min = 0; int max = info->histsize-1; if (q < hist[min].q_max) {return min;} if (q > hist[max].q_min) {return max;} do { mid = (min + max) / 2; if (q < hist[mid].q_min) { max = mid; } else if (q > hist[mid].q_max){ min = mid ; } else { return mid; } } while(max - min > 1); return mid; } /* Used for HDF5 files, peak list and stream positions */ static int add_peak_to_histogram(double fs, double ss, double intensity, struct image *image, struct histogram_info *info, struct bin_stats *hist) { struct rvec r; double q, delta; int i; r = get_q(image, fs, ss, NULL, 1.0/ image->lambda); q = modulus(r.u, r.v, r.w); /* Ignore q value if outside of range */ if ( (qq_min) || (q>info->q_max) ) { return 1; } i = find_q_bin_index(q, info, hist); /* See Knuth TAOCP vol 2, 3rd ed, pg 232 for running variance */ delta = intensity - hist[i].mean; hist[i].N++; hist[i].total += intensity; hist[i].mean = hist[i].mean + delta /hist[i].N; hist[i].std_dev = hist[i].std_dev + (delta *(intensity - hist[i].mean)); return 0; } /* Used for d and hkl of stream files where redundancy = 1 */ static int add_d_to_histogram(double q, double intensity, struct histogram_info *info, struct bin_stats *hist) { double delta; int i; /* Ignore q value if outside of range */ if ( (qq_min) || (q>info->q_max) ) { return 1; } i = find_q_bin_index(q, info, hist); delta = intensity - hist[i].mean; hist[i].N++; hist[i].total += intensity; hist[i].mean = hist[i].mean + delta /hist[i].N; hist[i].std_dev = hist[i].std_dev + (delta *(intensity - hist[i].mean)); return 0; } static int add_hkl_to_histogram(double q, double intensity, int redundancy, int q_scaling, struct histogram_info *info, struct bin_stats *hist) { int i = 0; /* Ignore q value if outside of range */ if ( (qq_min) || (q>info->q_max) ) { return 1; } /* The accounting is the intensity of the reflection times the * number of occurance of that reflection smeared out over the * surface area which is 4*pi*q^2 the 4*pi is left out since it is a * common constant and the total is in arbitrary units. */ for ( i=0; ispacing == LINEAR ) { x = 1.0; } else if ( info->spacing == q2 ) { x = 2.0; } else { x = 3.0; } for ( i=0; ihistsize; i++ ) { double qd, qm; histdata[i].N = 0; histdata[i].total = 0.0; histdata[i].mean = 0.0; histdata[i].std_dev = 0.0; histdata[i].fract = 0.0; qd = info->q_delta; qm = info->q_min; histdata[i].q_min = pow( (i*qd) + pow(qm, x), 1.0/x); histdata[i].q_max = pow( ((i+1.0)*qd) + pow(qm, x), 1.0/x); histdata[i].q_value= pow( ((i+0.5)*qd) + pow(qm, x), 1.0/x); } return 0; } static int ring_fraction_calc(struct histogram_info *info, struct bin_stats *hist, struct image *image) { int fs,ss; int bin; /* Check that detector geometry is present and wavelength is valid */ if ( (image->det == NULL) || (image->lambda < 0.0) ) return 1; /* Loop over all pixels */ for ( ss=0; ssheight; ss++ ) { for ( fs=0; fswidth; fs++ ) { struct panel *p; struct rvec r; int i; double q, q_fs, q_ss; r = get_q(image, fs, ss, NULL, 1.0/image->lambda); q = modulus(r.u, r.v, r.w); /* If pixel is valid (not a bad pixel and not out of range) */ if ( (q>info->q_min) && (qq_max) && (in_bad_region(image->det,fs,ss) == 0) ) { /* Select the panel, then (sometimes) ask for the q * of the (corner of the) pixel one step beyond the * edge, to get the exact size of the required pixel. */ p = find_panel(image->det, fs, ss); r = get_q_for_panel(p, (fs+1)-(double)p->min_fs, ss-(double)p->min_ss, NULL, 1.0/image->lambda); q_fs = modulus(r.u, r.v, r.w); r = get_q_for_panel(p, fs-(double)p->min_fs, (ss+1) -(double)p->min_ss, NULL, 1.0/image->lambda); q_ss = modulus(r.u, r.v, r.w); i = find_q_bin_index(q, info, hist); hist[i].fract = hist[i].fract + fabs((q_fs-q)*(q_ss-q)); } } } /* Divide measured area by ring area */ for ( bin=0; binhistsize; bin++ ) { double inner_area, outer_area, ring_area; outer_area = pow(hist[bin].q_max, 2.0); inner_area = pow(hist[bin].q_min, 2.0); ring_area = M_PI*(outer_area - inner_area); hist[bin].fract = hist[bin].fract / ring_area; } return 0; } static unsigned int process_h5(struct image *image, struct histogram_info *info, struct bin_stats *histdata) { int fs, ss; double intensity; for ( ss=0; ssheight; ss++ ) { for ( fs=0; fswidth; fs++ ) { intensity = image->data[fs + image->width*ss]; if ( !in_bad_region(image->det,fs,ss) ) { add_peak_to_histogram(fs, ss, intensity, image, info, histdata); } } progress_bar(ss, image->height, "Processing"); } return 0; } static unsigned int process_hkl(struct image *image, const SymOpList *sym, UnitCell *cell, struct histogram_info *info, struct bin_stats *histdata, int q_scaling, int use_redundancy) { Reflection *refl; RefListIterator *iter; unsigned int i = 0; unsigned int n_peaks = 0; int h, k, l, redundancy; double q, intensity; unsigned int nref; SymOpMask *m; m = new_symopmask(sym); nref = num_reflections(image->reflections); for ( refl = first_refl(image->reflections, &iter); refl != NULL; refl = next_refl(refl, iter) ) { get_indices(refl, &h, &k, &l); intensity = get_intensity(refl); if ( use_redundancy ) { redundancy = get_redundancy(refl); } else { special_position(sym, m, h, k, l); redundancy = num_equivs(sym, m); } /* Multiply by 2 to get 1/d (in m^-1) */ q = 2.0 * resolution(cell, h, k, l); add_hkl_to_histogram(q, intensity, redundancy, q_scaling, info, histdata); n_peaks += redundancy; i++; progress_bar(i, nref, "Processing"); } free_symopmask(m); return n_peaks; } static unsigned int process_stream_reflection(FILE *fh, struct image *image, struct histogram_info *info, struct bin_stats *histdata, unsigned int *n_patterns) { int rval; unsigned int i = 0; unsigned int n_peaks = 0; Reflection *refl; RefListIterator *iter; double intensity, fs_double, ss_double; unsigned int processing_total; processing_total = count_patterns(fh); rewind(fh); do { /* Get data from next chunk */ rval = read_chunk(fh, image); if ( rval ) continue; /* Check if the pattern indexed, if so use those peaks */ if ( image->reflections != NULL ) { (*n_patterns)++; for ( refl = first_refl(image->reflections, &iter); refl != NULL; refl = next_refl(refl, iter) ) { /* note added fs_double as fs is an int */ intensity = get_intensity(refl); get_detector_pos(refl, &fs_double, &ss_double); if ( !add_peak_to_histogram(fs_double, ss_double, intensity, image, info, histdata) ) { n_peaks++; } } } free(image->filename); reflist_free(image->reflections); image_feature_list_free(image->features); cell_free(image->indexed_cell); i++; progress_bar(i, processing_total, "Processing"); } while ( rval == 0 ); return n_peaks; } static unsigned int process_stream_d(FILE *fh, struct image *image, struct histogram_info *info, struct bin_stats *histdata, unsigned int *n_patterns) { int h, k, l, rval; unsigned int i = 0; unsigned int n_peaks = 0; Reflection *refl; RefListIterator *iter; double intensity, q; unsigned int processing_total; processing_total = count_patterns(fh); rewind(fh); do { /* Get data from next chunk */ rval = read_chunk(fh, image); if ( rval ) continue; if ( image->reflections != NULL ) { (*n_patterns)++; for ( refl = first_refl(image->reflections, &iter); refl != NULL; refl = next_refl(refl, iter) ) { get_indices(refl, &h, &k, &l); intensity = get_intensity(refl); q = 2.0 * resolution(image->indexed_cell, h, k, l); if ( !add_d_to_histogram(q, intensity, info, histdata)) n_peaks++; } } free(image->filename); reflist_free(image->reflections); image_feature_list_free(image->features); cell_free(image->indexed_cell); i++; progress_bar(i, processing_total, "Processing"); } while ( rval == 0 ); return n_peaks; } static unsigned int process_stream_hkl(FILE *fh, struct image *image, struct histogram_info *info, struct bin_stats *histdata, UnitCell *cell, unsigned int *n_patterns) { int rval; unsigned int i = 0; unsigned int n_peaks = 0; Reflection *refl; RefListIterator *iter; double intensity, q; unsigned int processing_total; processing_total = count_patterns(fh); rewind(fh); do { /* Get data from next chunk */ rval = read_chunk(fh, image); if ( rval ) continue; if ( image->reflections != NULL ) { (*n_patterns)++; for ( refl = first_refl(image->reflections, &iter); refl != NULL; refl = next_refl(refl, iter) ) { int h, k, l; get_indices(refl, &h, &k, &l); intensity = get_intensity(refl); q = 2.0 * resolution(cell, h, k, l); if ( !add_d_to_histogram(q, intensity, info, histdata) ) n_peaks++; } } free(image->filename); reflist_free(image->reflections); image_feature_list_free(image->features); cell_free(image->indexed_cell); i++; progress_bar(i, processing_total, "Processing"); } while ( rval == 0 ); return n_peaks; } static int add_features_to_histogram(struct image *image, struct histogram_info *info, struct bin_stats *histdata) { int j; int n_peaks; n_peaks = 0; for ( j=0; jfeatures); j++) { struct imagefeature *f; f = image_get_feature(image->features, j); if ( !f->valid ) continue; if ( !in_bad_region(image->det, f->fs,f->ss) ) { int r; r = add_peak_to_histogram(f->fs, f->ss, f->intensity, image, info, histdata); if ( !r ) n_peaks++; } } return n_peaks; } static unsigned int process_stream_peaks(FILE *fh, struct image *image, struct histogram_info *info, struct bin_stats *histdata, unsigned int *n_patterns, int only_indexed) { int rval; unsigned int i = 0; unsigned int n_peaks = 0; unsigned int processing_total; processing_total = count_patterns(fh); rewind(fh); do { /* Get data from next chunk */ rval = read_chunk(fh, image); if ( rval ) continue; if ( image->features != NULL ) { if ( (!only_indexed) || ( only_indexed && (image->reflections != NULL)) ) { (*n_patterns)++; n_peaks += add_features_to_histogram(image, info, histdata); } } free(image->filename); reflist_free(image->reflections); image_feature_list_free(image->features); cell_free(image->indexed_cell); i++; progress_bar(i, processing_total, "Processing"); } while ( rval == 0 ); return n_peaks; } static unsigned int process_stream_h5(FILE *fh, struct image *image, struct histogram_info *info, struct bin_stats *histdata, int config_satcorr, int only_indexed, unsigned int *n_patterns, const char *element) { int fs, ss, rval; double intensity; unsigned int i = 0; unsigned int n_peaks = 0; struct hdfile *hdfile = NULL; unsigned int processing_total; processing_total = count_patterns(fh); rewind(fh); do { /* Get data from next chunk */ rval = read_chunk(fh, image); if ( rval ) continue; if ( !only_indexed || ( only_indexed && (image->reflections != NULL) ) ) { hdfile = hdfile_open(image->filename); if ( element != NULL ) { int r; r = hdfile_set_image(hdfile, element); if ( r ) { ERROR("Couldn't select path '%s'\n", element); hdfile_close(hdfile); return 0; } } else { int r; r = hdfile_set_first_image(hdfile, "/"); if ( r ) { ERROR("Couldn't select first path\n"); hdfile_close(hdfile); return 0; } } hdf5_read(hdfile, image, config_satcorr); hdfile_close(hdfile); n_patterns++; for ( ss=0; ssheight; ss++ ) { for ( fs=0; fswidth; fs++ ) { intensity = image->data[fs + image->width*ss]; if ( !in_bad_region(image->det,fs,ss) ) { add_peak_to_histogram(fs, ss, intensity, image, info, histdata); } } } } free(image->data); free(image->filename); reflist_free(image->reflections); image_feature_list_free(image->features); cell_free(image->indexed_cell); i++; progress_bar(i, processing_total, "Processing"); } while ( rval == 0 ); return n_peaks; } static void show_help(const char *s) { printf("Syntax: %s [options]\n\n", s); printf( "Plot a powder pattern as a 1D graph using the detector geometry.\n" "\n" " -h, --help Display this help message.\n" " -i, --input= Input filename. (*.stream, *.hkl, or *.h5)\n" " -o, --output= Output filename. Default: stdout.\n" " -g. --geometry= Get detector geometry from .\n" " -b, --beam= Get beam parameters (wavelength) from .\n" " -p, --pdb= Get unit cell from PDB file. (.hkl files only)\n" " -y, --symmetry= The symmetry of crystal (.hkl files only)\n" " -s, --bins=n Makes histogram with n bins (default is 100).\n" " --spacing= Use 'type' to select the q spacing.\n" " Choose from:\n" " linear : linear (default)\n" " q2 : even spacing in Wilson plots\n" " volume : constant volume\n" " --q-max=n The maximum q to be considered in plot.\n" " --q-min=n The minimum q to be considered in plot.\n" " -d, --data= Use to select the kind of stream data in histogram.\n" " Choose from:\n" " reflection : uses peak positons from indexed\n" " reflection \n" " hkl : uses the hkl list from indexed\n" " reflections (requires pdb file)\n" " d : uses the 1/d list from indexed\n" " reflections (default)\n" " peaks : uses all peaks found from peak\n" " search\n" " h5 : all points in h5, excluding bad\n" " regions\n" " --no-sat-corr Don't correct values of saturated peaks using a\n" " table included in the HDF5 file.\n" " --only-indexed Use with -data=peaks or h5 if you want to use the\n" " peak list of only indexed patterns\n" " --no-q-scaling Use with .hkl files if you want to not scale the\n" " powder by 1/q^2\n" " --ring-corr Use if you want to scale the powder plot to\n" " correct for the fractional area sampled of the\n" " powder ring\n" " --use-redundancy Use with .hkl files if you want to use the number\n" " of measurements and not the number of symetrical\n" " equivelent reflections as the number of time a\n" " reflection occurs in the powder\n" " -e, --image= Use this image when reading an HDF5 file.\n" " Example: /data/data0.\n" " Default: The first one found.\n" "\n"); } int main(int argc, char *argv[]) { FILE *fh = NULL; UnitCell *cell = NULL; struct image image; struct hdfile *hdfile = NULL; struct bin_stats *histdata = NULL; struct histogram_info hist_info; SymOpList *sym; /* Default settings */ hist_info.histsize = 100; hist_info.q_min = -1.0; hist_info.q_max = -1.0; hist_info.spacing = LINEAR; image.lambda = -1.0; image.beam = NULL; image.det = NULL; char *element = NULL; unsigned int n_patterns = 0; unsigned int n_peaks = 0; int c, rval, file_type, data_type; int config_satcorr = 1; int need_geometry = 0; int need_beam = 0; int need_pdb = 0; int only_indexed = 0; int q_scaling = 1; int ring_corr = 0; int use_redundancy = 0; unsigned int i; char *filename = NULL; char *geometry = NULL; char *beamf = NULL; char *pdb = NULL; char *output = NULL; char *datatype = NULL; char *sym_str = NULL; /* Long options */ const struct option longopts[] = { {"help", 0, NULL, 'h'}, {"input", 1, NULL, 'i'}, {"output", 1, NULL, 'o'}, {"geometry", 1, NULL, 'g'}, {"beam", 1, NULL, 'b'}, {"pdb", 1, NULL, 'p'}, {"symmetry", 1, NULL, 'y'}, {"bins", 1, NULL, 's'}, {"q-max", 1, NULL, 1 }, {"q-min", 1, NULL, 2 }, {"spacing", 1, NULL, 3 }, {"no-sat-corr", 0, &config_satcorr, 0 }, {"sat-corr", 0, &config_satcorr, 1 }, {"only-indexed", 0, &only_indexed, 1 }, {"no-q-scaling", 0, &q_scaling, 0 }, {"ring-corr", 0, &ring_corr, 1 }, {"use-redundancy", 0, &use_redundancy, 1 }, {"data", 1, NULL, 'd'}, {"image", 1, NULL, 'e'}, {0, 0, NULL, 0} }; /* Short options */ while ((c = getopt_long(argc, argv, "hi:o:g:b:p:s:d:y:", longopts, NULL)) != -1) { switch (c) { case 'h' : show_help(argv[0]); return 0; case 'i' : filename = strdup(optarg); break; case 'o' : output = strdup(optarg); break; case 'g' : geometry = strdup(optarg); break; case 'b' : beamf = strdup(optarg); break; case 'p' : pdb = strdup(optarg); break; case 'y' : sym_str = strdup(optarg); break; case 's' : hist_info.histsize = atoi(optarg); break; case 'e' : element = strdup(optarg); break; case 1 : hist_info.q_max = atof(optarg); break; case 2 : hist_info.q_min = atof(optarg); break; case 3 : if (strcmp(optarg, "linear") == 0 ) { hist_info.spacing = LINEAR; } else if (strcmp(optarg, "q2") == 0 ) { hist_info.spacing = q2; } else if (strcmp(optarg, "volume") == 0) { hist_info.spacing = VOLUME; } else { ERROR("Invalid spacing type: '%s'\n", optarg); return 1; } break; case 'd' : datatype = strdup(optarg); break; case 0 : break; default : return 1; } } /* Process input file type */ if ( filename == NULL ) { ERROR("You must specify the input filename with -i\n"); return 1; } if ( is_stream(filename) == 1 ) { file_type = FILE_STREAM; } else if ( H5Fis_hdf5(filename) > 0 ) { file_type = FILE_H5; need_geometry = 1; } else { image.reflections = read_reflections(filename); if ( image.reflections != NULL ) { file_type = FILE_HKL; need_pdb = 1; need_geometry = 0; need_beam = 0; image.lambda = 0.0; } else { ERROR("Couldn't recognise %s as reflection list," " stream or image.\n", filename); return 1; } } if ( datatype == NULL ) { data_type = PLOT_D; if ((hist_info.q_min < 0.0) || (hist_info.q_max < 0.0)) { need_geometry = 1; } } else if ( strcmp(datatype, "reflection") == 0 ) { data_type = PLOT_REFL; need_geometry = 1; } else if ( strcmp(datatype, "hkl") == 0 ) { data_type = PLOT_HKL; need_pdb = 1; } else if ( strcmp(datatype, "d") == 0 ) { data_type = PLOT_D; if ((hist_info.q_min < 0.0) || (hist_info.q_max < 0.0)) { need_geometry = 1; } } else if ( strcmp(datatype, "peaks") == 0 ) { data_type = PLOT_PEAKS; need_geometry = 1; } else if ( strcmp(datatype, "h5") == 0 ) { data_type = PLOT_H5; need_geometry = 1; } else { ERROR("Failed to read data plot type: '%s'\n", datatype); return 1; } /* doubt this is needed, but double check just in case */ if ( file_type == FILE_HKL ) { need_geometry = 0; need_beam = 0; /* Logic checks */ if ( need_geometry && (image.lambda < 0.0) ) { need_beam = 1; } if ( hist_info.histsize <= 0 ) { ERROR("You need to specify a histogram with more then 0 " "bins\n"); return 1; } /* Get geometry, beam and pdb files and parameters as needed */ if ( need_geometry ) { if ( geometry == NULL ) { ERROR("You need to specify a geometry file with " "--geometry\n"); return 1; } else { image.det = get_detector_geometry(geometry); if ( image.det == NULL ) { ERROR("Failed to read detector geometry " "from '%s'\n", geometry); return 1; } image.width = image.det->max_fs; image.height = image.det->max_ss; } } free(geometry); /* Open files to get wavelength if it exists & camera length if they are not found in the geometry file */ if (file_type == FILE_STREAM) { fh = fopen(filename, "r"); if ( fh == NULL ) { ERROR("Failed to open input file\n"); return 1; } /* Use wavelength from first chunk */ rval = read_chunk(fh, &image); rewind(fh); } else if (file_type == FILE_H5) { hdfile = hdfile_open(filename); if ( element != NULL ) { int r; r = hdfile_set_image(hdfile, element); if ( r ) { ERROR("Couldn't select path '%s'\n", element); hdfile_close(hdfile); return 0; } } else { int r; r = hdfile_set_first_image(hdfile, "/"); if ( r ) { ERROR("Couldn't select first path\n"); hdfile_close(hdfile); return 0; } } hdf5_read(hdfile, &image, config_satcorr); hdfile_close(hdfile); } free(filename); /* Logic checks */ if ( need_geometry && (image.lambda < 0.0) ) { need_beam = 1; } if ( hist_info.histsize <= 0 ) { ERROR("You need to specify a histogram with more then 0 " "bins\n"); return 1; } if ( need_beam ) { if ( beamf == NULL ) { ERROR("No wavelength in file, so you need to specify " "a beam parameters file with --beam\n"); return 1; } else { image.beam = get_beam_parameters(beamf); if ( image.beam == NULL ) { ERROR("Failed to read beam from '%s'\n", beamf); return 1; } image.lambda = ph_en_to_lambda(eV_to_J( image.beam->photon_energy)); } } free(beamf); if ( need_pdb ) { if (pdb == NULL) { ERROR("You need to specify a pdb file with --pdb.\n"); return 1; } else { cell = load_cell_from_pdb(pdb); if ( cell == NULL ) { ERROR("Couldn't read unit cell (from %s)\n", pdb); return 1; } } } free(pdb); if ( sym_str == NULL ) { sym_str = strdup("1"); } sym = get_pointgroup(sym_str); free(sym_str); /* Set up histogram info*/ if ( file_type == FILE_HKL || data_type == PLOT_HKL) { /* get q range from Miller indices in hkl file. */ if ((hist_info.q_min < 0.0) && (hist_info.q_max < 0.0)) { resolution_limits(image.reflections, cell, &hist_info.q_min, &hist_info.q_max); } else if (hist_info.q_min < 0.0) { double dummy; resolution_limits(image.reflections, cell, &hist_info.q_min, &dummy); } else if (hist_info.q_max < 0.0) { double dummy; resolution_limits(image.reflections, cell, &dummy, &hist_info.q_max); } } else { if ( hist_info.q_min < 0.0 ) { hist_info.q_min = smallest_q(&image); } if ( hist_info.q_max < 0.0 ) { hist_info.q_max = largest_q(&image); } } if ( hist_info.q_min >= hist_info.q_max ) { ERROR("the minimum q value of: %e " "is greator then your max q value of: %e\n", hist_info.q_min, hist_info.q_max); return 1; } if ( hist_info.spacing == LINEAR) { hist_info.q_delta = (hist_info.q_max - hist_info.q_min)/ hist_info.histsize; } else if ( hist_info.spacing == q2) { hist_info.q_delta = (pow(hist_info.q_max, 2.0) - pow(hist_info.q_min, 2.0)) / hist_info.histsize; } else { //by default must be in VOLUME hist_info.q_delta = (pow(hist_info.q_max, 3.0) - pow(hist_info.q_min, 3.0)) / hist_info.histsize; } /* Set up histogram data */ histdata = malloc((hist_info.histsize) * sizeof(struct bin_stats)); histogram_setup(&hist_info, histdata); /* Set up ring scaling */ if ( ring_corr ) { if ( ring_fraction_calc(&hist_info, histdata, &image) ) { ERROR("Detector geometry is required to correct for" " finite ring area.\n"); return 1; } } /* Process reflections based on file type and data type */ switch (file_type) { case FILE_H5 : n_patterns++; n_peaks = process_h5(&image, &hist_info, histdata); free(image.data); break; case FILE_HKL : n_patterns++; //inc number of patterns used n_peaks = process_hkl(&image, sym, cell, &hist_info, histdata, q_scaling, use_redundancy); break; case FILE_STREAM : switch (data_type) { case PLOT_REFL : n_peaks = process_stream_reflection(fh, &image, &hist_info, histdata, &n_patterns); break; case PLOT_D : n_peaks = process_stream_d(fh, &image, &hist_info, histdata, &n_patterns); break; case PLOT_HKL : n_peaks = process_stream_hkl(fh, &image, &hist_info, histdata, cell, &n_patterns); break; case PLOT_PEAKS : n_peaks = process_stream_peaks(fh, &image, &hist_info, histdata, &n_patterns, only_indexed); break; case PLOT_H5 : n_peaks = process_stream_h5(fh, &image, &hist_info, histdata, config_satcorr, only_indexed, &n_patterns, element); break; default : break; } fclose(fh); break; default : break; } /* Sqrt the variance to get the std_dev */ for( i=0; i 1) { histdata[i].std_dev = sqrt(histdata[i].std_dev/ (histdata[i].N-1)); } } if ( ring_corr ) { for( i=0; i