diff options
Diffstat (limited to 'src/partialator.c')
| -rw-r--r-- | src/partialator.c | 69 |
1 files changed, 18 insertions, 51 deletions
diff --git a/src/partialator.c b/src/partialator.c index b5f24b1d..7c3a481c 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -1221,22 +1221,21 @@ int main(int argc, char *argv[]) STATUS("Checking patterns.\n"); //early_rejection(crystals, n_crystals); - /* Initial rejection, figures of merit etc */ + /* Create reference data set if we don't already have one */ if ( reference == NULL ) { - if ( !no_scale ) { - scale_all(crystals, n_crystals, nthreads, pmodel); - } full = merge_intensities(crystals, n_crystals, nthreads, pmodel, min_measurements, push_res, 1); } else { full = reference; } - check_rejection(crystals, n_crystals, full, max_B); + /* Scale everything to the reference */ if ( !no_scale ) { - scale_all_to_reference(crystals, n_crystals, full); + scale_all_to_reference(crystals, n_crystals, full, nthreads); } + /* Check rejection and write figures of merit */ + check_rejection(crystals, n_crystals, full, max_B); show_all_residuals(crystals, n_crystals, full); write_pgraph(full, crystals, n_crystals, 0); write_specgraph(full, crystals[0], 0); @@ -1248,41 +1247,19 @@ int main(int argc, char *argv[]) if ( !no_pr ) { refine_all(crystals, n_crystals, full, nthreads, pmodel); + } else if ( !no_scale ) { + scale_all_to_reference(crystals, n_crystals, full, nthreads); } - if ( !no_scale ) { - - if ( reference == NULL ) { - - /* No reference -> XSCALE-like algorithm */ - full = merge_intensities(crystals, n_crystals, - nthreads, pmodel, - min_measurements, - push_res, 1); - - } else { - - /* Reference -> Ginn-style linear algorithm */ - if ( !no_scale ) { - scale_all_to_reference(crystals, n_crystals, - reference); - } - - } - } - - check_rejection(crystals, n_crystals, full, max_B); - + /* Create new reference if needed */ if ( reference == NULL ) { - if ( !no_scale ) { - scale_all(crystals, n_crystals, nthreads, pmodel); - } reflist_free(full); full = merge_intensities(crystals, n_crystals, nthreads, pmodel, min_measurements, push_res, 1); } /* else full still equals reference */ + check_rejection(crystals, n_crystals, full, max_B); show_all_residuals(crystals, n_crystals, full); write_pgraph(full, crystals, n_crystals, i+1); write_specgraph(full, crystals[0], i+1); @@ -1319,34 +1296,24 @@ int main(int argc, char *argv[]) } } - + /* Final merge */ + STATUS("Final merge...\n"); if ( reference == NULL ) { - if ( !no_scale ) { - scale_all(crystals, n_crystals, nthreads, pmodel); - } reflist_free(full); full = merge_intensities(crystals, n_crystals, nthreads, pmodel, min_measurements, push_res, 1); - } /* else full still equals reference */ - if ( !no_scale ) { - scale_all_to_reference(crystals, n_crystals, full); + } else { + scale_all_to_reference(crystals, n_crystals, reference, nthreads); + full = merge_intensities(crystals, n_crystals, nthreads, + pmodel, min_measurements, push_res, 1); } + + /* Write final figures of merit (no rejection any more) */ show_all_residuals(crystals, n_crystals, full); write_pgraph(full, crystals, n_crystals, n_iter+1); write_specgraph(full, crystals[0], n_iter+1); - //STATUS("Final profile radius: %e\n", crystal_get_profile_radius(crystals[0])); - - /* If we've been using a reference up to now, it's time to actually - * scale and merge the final version */ - if ( reference != NULL ) { - STATUS("Starting final reference-free merge\n"); - scale_all_to_reference(crystals, n_crystals, reference); - STATUS("Scaling done\n"); - full = merge_intensities(crystals, n_crystals, nthreads, - pmodel, min_measurements, push_res, 1); - STATUS("Done\n"); - } /* else we just did it */ + STATUS("Final profile radius: %e\n", crystal_get_profile_radius(crystals[0])); /* Output results */ STATUS("Writing overall results to %s\n", outfile); |