diff options
Diffstat (limited to 'src/partial_sim.c')
| -rw-r--r-- | src/partial_sim.c | 79 |
1 files changed, 77 insertions, 2 deletions
diff --git a/src/partial_sim.c b/src/partial_sim.c index 16e2bb7f..260938a3 100644 --- a/src/partial_sim.c +++ b/src/partial_sim.c @@ -32,6 +32,9 @@ #include <stream.h> #include <thread-pool.h> +/* Number of bins for partiality graph */ +#define NBINS 50 + static void mess_up_cell(UnitCell *cell, double cnoise) { @@ -64,7 +67,9 @@ static void mess_up_cell(UnitCell *cell, double cnoise) static void calculate_partials(RefList *partial, double osf, RefList *full, const SymOpList *sym, int random_intensities, - pthread_mutex_t *full_lock) + pthread_mutex_t *full_lock, + unsigned long int *n_ref, double *p_hist, + double max_q, UnitCell *cell) { Reflection *refl; RefListIterator *iter; @@ -76,6 +81,7 @@ static void calculate_partials(RefList *partial, double osf, signed int h, k, l; Reflection *rfull; double p, Ip, If; + int bin; get_indices(refl, &h, &k, &l); get_asymm(sym, h, k, l, &h, &k, &l); @@ -113,6 +119,12 @@ static void calculate_partials(RefList *partial, double osf, Ip = osf * p * If; + bin = NBINS*2.0*resolution(cell, h, k, l) / max_q; + if ( (bin < NBINS) && (bin>=0) ) { + p_hist[bin] += p; + n_ref[bin]++; + } + Ip = gaussian_noise(Ip, 100.0); set_int(refl, Ip); @@ -162,6 +174,11 @@ struct queue_args double cnoise; struct image *template_image; + double max_q; + + /* The overall histogram */ + double p_hist[NBINS]; + unsigned long int n_ref[NBINS]; FILE *stream; }; @@ -171,6 +188,10 @@ struct worker_args { struct queue_args *qargs; struct image image; + + /* Histogram for this image */ + double p_hist[NBINS]; + unsigned long int n_ref[NBINS]; }; @@ -194,6 +215,7 @@ static void run_job(void *vwargs, int cookie) struct quaternion orientation; struct worker_args *wargs = vwargs; struct queue_args *qargs = wargs->qargs; + int i; osf = gaussian_noise(1.0, 0.3); @@ -204,9 +226,17 @@ static void run_job(void *vwargs, int cookie) snprintf(wargs->image.filename, 255, "dummy.h5"); wargs->image.reflections = find_intersections(&wargs->image, wargs->image.indexed_cell); + + for ( i=0; i<NBINS; i++ ) { + wargs->n_ref[i] = 0; + wargs->p_hist[i] = 0.0; + } + calculate_partials(wargs->image.reflections, osf, qargs->full, qargs->sym, qargs->random_intensities, - &qargs->full_lock); + &qargs->full_lock, + wargs->n_ref, wargs->p_hist, qargs->max_q, + wargs->image.indexed_cell); /* Give a slightly incorrect cell in the stream */ mess_up_cell(wargs->image.indexed_cell, qargs->cnoise); @@ -217,6 +247,7 @@ static void finalise_job(void *vqargs, void *vwargs) { struct worker_args *wargs = vwargs; struct queue_args *qargs = vqargs; + int i; write_chunk(qargs->stream, &wargs->image, NULL, STREAM_INTEGRATED); @@ -224,6 +255,11 @@ static void finalise_job(void *vqargs, void *vwargs) cell_free(wargs->image.indexed_cell); free(wargs); + for ( i=0; i<NBINS; i++ ) { + qargs->n_ref[i] += wargs->n_ref[i]; + qargs->p_hist[i] += wargs->p_hist[i]; + } + qargs->n_done++; progress_bar(qargs->n_done, qargs->n_to_do, "Simulating"); } @@ -252,6 +288,9 @@ int main(int argc, char *argv[]) int n_threads = 1; double cnoise = 0.0; char *rval; + int i; + FILE *fh; + char *phist_file = NULL; /* Long options */ const struct option longopts[] = { @@ -263,6 +302,7 @@ int main(int argc, char *argv[]) {"geometry", 1, NULL, 'g'}, {"symmetry", 1, NULL, 'y'}, {"save-random", 1, NULL, 'r'}, + {"pgraph", 1, NULL, 2}, {"cnoise", 1, NULL, 'c'}, {0, 0, NULL, 0} }; @@ -320,6 +360,10 @@ int main(int argc, char *argv[]) } break; + case 2 : + phist_file = strdup(optarg); + break; + case 0 : break; @@ -444,6 +488,12 @@ int main(int argc, char *argv[]) qargs.template_image = ℑ qargs.stream = ofh; qargs.cnoise = cnoise; + qargs.max_q = largest_q(&image); + + for ( i=0; i<NBINS; i++ ) { + qargs.n_ref[i] = 0; + qargs.p_hist[i] = 0.0; + } run_threads(n_threads, run_job, create_job, finalise_job, &qargs, n, 0, 0, 0); @@ -453,6 +503,31 @@ int main(int argc, char *argv[]) write_reflist(save_file, full, cell); } + if ( phist_file != NULL ) { + fh = fopen(phist_file, "w"); + } else { + fh = NULL; + } + if ( fh != NULL ) { + + for ( i=0; i<NBINS; i++ ) { + + double rcen; + + rcen = i/(double)NBINS*qargs.max_q + + qargs.max_q/(2.0*NBINS); + fprintf(fh, "%.2f %7li %.3f\n", rcen/1.0e9, + qargs.n_ref[i], + qargs.p_hist[i]/qargs.n_ref[i]); + + } + + fclose(fh); + + } else { + ERROR("Failed to open file '%s' for writing.\n", phist_file); + } + fclose(ofh); cell_free(cell); free_detector_geometry(det); |