diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/process_hkl.c | 84 |
1 files changed, 59 insertions, 25 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index f94ad4b8..ac2e567e 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -32,8 +32,7 @@ #include "image.h" -/* Number of divisions for intensity histograms */ -#define NBINS (50) + static void show_help(const char *s) @@ -63,6 +62,8 @@ static void show_help(const char *s) " the default.\n" " -g, --histogram=<h,k,l> Calculate the histogram of measurements for this\n" " reflection.\n" +" -z, --hist-parameters Set the range for the histogram and the number of\n" +" =<min,max,nbins> bins. \n" "\n" " --scale Scale each pattern for best fit with the current\n" " model.\n" @@ -75,13 +76,13 @@ static void show_help(const char *s) } -static void plot_histogram(double *vals, int n) +static void plot_histogram(double *vals, int n, float hist_min, float hist_max, int nbins) { int i; double max = -INFINITY; double min = +INFINITY; double step; - int histo[NBINS]; + int histo[nbins]; FILE *fh; fh = fopen("histogram.dat", "w"); @@ -90,26 +91,33 @@ static void plot_histogram(double *vals, int n) return; } - for ( i=0; i<n; i++ ) { - if ( vals[i] > max ) max = vals[i]; - if ( vals[i] < min ) min = vals[i]; + if ( hist_min == hist_max ) { + for ( i=0; i<n; i++ ) { + if ( vals[i] > max ) max = vals[i]; + if ( vals[i] < min ) min = vals[i]; + } + } else { + min = hist_min; + max = hist_max; } - STATUS("%f %f\n", min, max); + STATUS("min max nbins: \n %f %f %i\n", min, max, nbins); min--; max++; - for ( i=0; i<NBINS; i++ ) { + for ( i=0; i<nbins; i++ ) { histo[i] = 0; } - step = (max-min)/NBINS; + step = (max-min)/nbins; for ( i=0; i<n; i++ ) { int bin; - bin = (vals[i]-min)/step; - histo[bin]++; + if ( (vals[i] > min) && (vals[i] < max) ) { + bin = (vals[i]-min)/step; + histo[bin]++; + } } - for ( i=0; i<NBINS; i++ ) { + for ( i=0; i<nbins; i++ ) { fprintf(fh, "%f %i\n", min+step*i, histo[i]); } @@ -167,6 +175,7 @@ static void merge_pattern(RefList *model, RefList *new, int max_only, int cur_redundancy = get_redundancy(model_version); set_redundancy(model_version, cur_redundancy+1); + } else if ( pass == 2 ) { double dev = get_temp1(model_version); @@ -420,10 +429,13 @@ int main(int argc, char *argv[]) char *pdb = NULL; char *histo = NULL; signed int hist_h, hist_k, hist_l; + signed int hist_nbins=50; + float hist_min=0.0, hist_max=0.0; double *hist_vals = NULL; int hist_i; struct beam_params *beam = NULL; int space_for_hist = 0; + char *histo_params = NULL; /* Long options */ const struct option longopts[] = { @@ -439,12 +451,13 @@ int main(int argc, char *argv[]) {"symmetry", 1, NULL, 'y'}, {"pdb", 1, NULL, 'p'}, {"histogram", 1, NULL, 'g'}, + {"hist-parameters", 1, NULL, 'z'}, {"beam", 1, NULL, 'b'}, {0, 0, NULL, 0} }; /* Short options */ - while ((c = getopt_long(argc, argv, "hi:e:o:p:y:g:f:b:", + while ((c = getopt_long(argc, argv, "hi:e:o:p:y:g:f:b:z:", longopts, NULL)) != -1) { switch (c) { @@ -480,6 +493,10 @@ int main(int argc, char *argv[]) histo = strdup(optarg); break; + case 'z' : + histo_params = strdup(optarg); + break; + case 'b' : beam = get_beam_parameters(optarg); if ( beam == NULL ) { @@ -562,39 +579,56 @@ int main(int argc, char *argv[]) STATUS("%i %i %i\n", hist_h, hist_k, hist_l); } + if ( histo_params != NULL ) { + int rr; + rr = sscanf(histo_params, "%f,%f,%i", &hist_min, &hist_max, &hist_nbins); + if ( rr != 3 ) { + ERROR("Invalid parameters for '--hist-parameters'\n"); + return 1; + } + free(histo_params); + if ( (hist_max - hist_min) <=0 ) { + ERROR("Invalid range for '--hist-parameters' : check if min<max \n"); + return 1; + } + } + hist_i = 0; merge_all(fh, model, config_maxonly, config_scale, config_sum, config_startafter, config_stopafter, sym, n_total_patterns, - hist_vals, hist_h, hist_k, hist_l, &hist_i, 1); + NULL, 0, 0, 0, NULL, 1); if ( ferror(fh) ) { ERROR("Stream read error.\n"); return 1; } rewind(fh); - if ( space_for_hist && (hist_i >= space_for_hist) ) { - ERROR("Histogram array was too small!\n"); - } - - if ( hist_vals != NULL ) { - STATUS("%i %i %i was seen %i times.\n", hist_h, hist_k, hist_l, - hist_i); - plot_histogram(hist_vals, hist_i); - } STATUS("Extra pass to calculate ESDs...\n"); rewind(fh); merge_all(fh, model, config_maxonly, config_scale, 0, config_startafter, config_stopafter, sym, n_total_patterns, - NULL, 0, 0, 0, NULL, 2); + hist_vals, hist_h, hist_k, hist_l, &hist_i, 2); if ( ferror(fh) ) { ERROR("Stream read error.\n"); return 1; } + if ( space_for_hist && (hist_i >= space_for_hist) ) { + ERROR("Histogram array was too small!\n"); + } + + if ( hist_vals != NULL ) { + STATUS("%i %i %i was seen %i times.\n", hist_h, hist_k, hist_l, + hist_i); + plot_histogram(hist_vals, hist_i, hist_min, hist_max, + hist_nbins); + } + write_reflist(output, model, cell); fclose(fh); + free(sym); reflist_free(model); free(output); |