diff options
| -rw-r--r-- | src/partialator.c | 78 |
1 files changed, 56 insertions, 22 deletions
diff --git a/src/partialator.c b/src/partialator.c index e22f4f7a..8066ef69 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -298,6 +298,7 @@ static void show_help(const char *s) "\n" " -i, --input=<filename> Specify the name of the input 'stream'.\n" " -o, --output=<filename> Output filename. Default: partialator.hkl.\n" +" --output-every-cycle Write .hkl* and .params files in every cycle.\n" " -y, --symmetry=<sym> Merge according to symmetry <sym>.\n" " --start-after=<n> Skip <n> crystals at the start of the stream.\n" " --stop-after=<n> Stop after merging <n> crystals.\n" @@ -611,6 +612,33 @@ static void show_all_residuals(Crystal **crystals, int n_crystals, STATUS("%15e %15e %15e %15e\n", dev, free_dev, log_dev, free_log_dev); } +static void dump_parameters(const char *filename, Crystal **crystals, int n_crystals) +{ + /* Dump parameters */ + FILE *fh; + fh = fopen(filename, "w"); + if ( fh == NULL ) { + ERROR("Couldn't open partialator.params!\n"); + } else { + fprintf(fh, " cr OSF relB div" + " flag filename event\n"); + int i; + for ( i=0; i<n_crystals; i++ ) { + struct image *img; + char *evt_str; + img = crystal_get_image(crystals[i]); + evt_str = get_event_string(img->event); + fprintf(fh, "%4i %10.5f %10.2f %8.5e %-25s %s %s\n", + i, crystal_get_osf(crystals[i]), + crystal_get_Bfac(crystals[i])*1e20, + crystal_get_image(crystals[i])->div, + str_prflag(crystal_get_user_flag(crystals[i])), + img->filename, evt_str); + free(evt_str); + } + fclose(fh); + } +} int main(int argc, char *argv[]) { @@ -646,6 +674,7 @@ int main(int argc, char *argv[]) double push_res = +INFINITY; gsl_rng *rng; int no_free = 0; + int output_everycycle = 0; char *csplit_fn = NULL; struct custom_split *csplit = NULL; double max_B = 1e-18; @@ -679,6 +708,7 @@ int main(int argc, char *argv[]) {"polarisation", 0, &polarisation, 1}, {"polarization", 0, &polarisation, 1}, /* compat */ {"no-free", 0, &no_free, 1}, + {"output-every-cycle", 0, &output_everycycle, 1}, {0, 0, NULL, 0} }; @@ -1043,6 +1073,31 @@ int main(int argc, char *argv[]) show_all_residuals(crystals, n_crystals, full); write_pgraph(full, crystals, n_crystals, i+1); + if ( output_everycycle ) { + char tmp[1024]; + snprintf(tmp, 1024, "iter%.2d_%s", i+1, outfile); + /* Output results */ + STATUS("Writing overall results to %s\n", tmp); + write_reflist_2(tmp, full, sym); + + /* Output split results */ + write_split(crystals, n_crystals, tmp, nthreads, pmodel, + min_measurements, sym, push_res); + + /* Output custom split results */ + if ( csplit != NULL ) { + int j; + for ( j=0; j<csplit->n_datasets; j++ ) { + write_custom_split(csplit, j, crystals, n_crystals, + pmodel, min_measurements, push_res, + sym, nthreads, tmp); + } + } + + /* Dump parameters */ + snprintf(tmp, 1024, "iter%.2d_partialator.params", i+1); + dump_parameters(tmp, crystals, n_crystals); + } } full = merge_intensities(crystals, n_crystals, nthreads, pmodel, @@ -1068,28 +1123,7 @@ int main(int argc, char *argv[]) } /* Dump parameters */ - FILE *fh; - fh = fopen("partialator.params", "w"); - if ( fh == NULL ) { - ERROR("Couldn't open partialator.params!\n"); - } else { - fprintf(fh, " cr OSF relB div" - " flag filename event\n"); - for ( i=0; i<n_crystals; i++ ) { - struct image *img; - char *evt_str; - img = crystal_get_image(crystals[i]); - evt_str = get_event_string(img->event); - fprintf(fh, "%4i %10.5f %10.2f %8.5e %-25s %s %s\n", - i, crystal_get_osf(crystals[i]), - crystal_get_Bfac(crystals[i])*1e20, - crystal_get_image(crystals[i])->div, - str_prflag(crystal_get_user_flag(crystals[i])), - img->filename, evt_str); - free(evt_str); - } - fclose(fh); - } + dump_parameters("partialator.params", crystals, n_crystals); /* Clean up */ gsl_rng_free(rng); |