diff options
Diffstat (limited to 'src/partialator.c')
| -rw-r--r-- | src/partialator.c | 11 |
1 files changed, 11 insertions, 0 deletions
diff --git a/src/partialator.c b/src/partialator.c index 39e8f8a3..9b1803b0 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -332,6 +332,7 @@ static void show_help(const char *s) " -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" +" --unmerged-output=<f> Write unmerged (but scaled and corrected) intensities.\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" @@ -1068,6 +1069,7 @@ int main(int argc, char *argv[]) .streams = NULL}; char *outfile = NULL; char *sym_str = NULL; + char *unmerged_filename = NULL; SymOpList *sym; SymOpList *amb; SymOpList *w_sym; @@ -1151,6 +1153,7 @@ int main(int argc, char *argv[]) {"no-polarization", 0, NULL, 15}, /* compat */ {"harvest-file", 1, NULL, 16}, {"log-folder", 1, NULL, 17}, + {"unmerged-output", 1, NULL, 18}, {"no-scale", 0, &no_scale, 1}, {"no-Bscale", 0, &no_Bscale, 1}, @@ -1344,6 +1347,10 @@ int main(int argc, char *argv[]) log_folder = strdup(optarg); break; + case 18 : + unmerged_filename = strdup(optarg); + break; + case 0 : break; @@ -1790,6 +1797,10 @@ int main(int argc, char *argv[]) min_measurements, push_res, 1, 0); } + if ( unmerged_filename != NULL ) { + write_unmerged(unmerged_filename, crystals, n_crystals); + } + /* Write final figures of merit (no rejection any more) */ show_all_residuals(crystals, n_crystals, full, no_free); if ( do_write_logs ) { |