diff options
Diffstat (limited to 'src/partialator.c')
| -rw-r--r-- | src/partialator.c | 91 |
1 files changed, 60 insertions, 31 deletions
diff --git a/src/partialator.c b/src/partialator.c index 46a5a25f..124ce2e4 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -637,7 +637,7 @@ static void write_to_pgraph(FILE *fh, RefList *list, RefList *full, Crystal *cr, pcalc = get_partiality(refl); /* Observed partiality */ - corr = (1.0/G) * exp(B*res*res) * get_lorentz(refl); + corr = G * exp(B*res*res) * get_lorentz(refl); Ipart = get_intensity(refl) * corr; pobs = Ipart / get_intensity(match); @@ -689,7 +689,7 @@ static void write_specgraph(RefList *full, Crystal *crystal, int in) match = find_refl(full, h, k, l); if ( match == NULL ) continue; - corr = (1.0/G) * exp(B*res*res) * get_lorentz(refl); + corr = G * exp(B*res*res) * get_lorentz(refl); Ipart = get_intensity(refl) * corr; Ifull = get_intensity(match); esd = get_esd_intensity(match); @@ -847,7 +847,6 @@ int main(int argc, char *argv[]) double max_B = 1e-18; char *rfile = NULL; RefList *reference = NULL; - RefList *r; /* Long options */ const struct option longopts[] = { @@ -1223,13 +1222,22 @@ int main(int argc, char *argv[]) //early_rejection(crystals, n_crystals); /* Initial rejection, figures of merit etc */ - full = merge_intensities(crystals, n_crystals, nthreads, pmodel, - min_measurements, push_res, 1); + if ( reference == NULL ) { + 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); - r = (reference != NULL) ? reference : full; - show_all_residuals(crystals, n_crystals, r); - write_pgraph(r, crystals, n_crystals, 0); - write_specgraph(r, crystals[0], 0); + + if ( !no_scale ) { + scale_all_to_reference(crystals, n_crystals, full); + } + + show_all_residuals(crystals, n_crystals, full); + write_pgraph(full, crystals, n_crystals, 0); + write_specgraph(full, crystals[0], 0); /* Iterate */ for ( i=0; i<n_iter; i++ ) { @@ -1237,10 +1245,7 @@ int main(int argc, char *argv[]) STATUS("Scaling and refinement cycle %i of %i\n", i+1, n_iter); if ( !no_pr ) { - - r = (reference != NULL) ? reference : full; - refine_all(crystals, n_crystals, r, nthreads, pmodel); - + refine_all(crystals, n_crystals, full, nthreads, pmodel); } if ( !no_scale ) { @@ -1248,8 +1253,6 @@ int main(int argc, char *argv[]) if ( reference == NULL ) { /* No reference -> XSCALE-like algorithm */ - scale_all(crystals, n_crystals, nthreads, pmodel); - reflist_free(full); full = merge_intensities(crystals, n_crystals, nthreads, pmodel, min_measurements, @@ -1258,21 +1261,27 @@ int main(int argc, char *argv[]) } else { /* Reference -> Ginn-style linear algorithm */ - scale_all_to_reference(crystals, n_crystals, - reference); + if ( !no_scale ) { + scale_all_to_reference(crystals, n_crystals, + reference); + } } } check_rejection(crystals, n_crystals, full, max_B); - reflist_free(full); - full = merge_intensities(crystals, n_crystals, nthreads, - pmodel, min_measurements, - push_res, 1); - r = (reference != NULL) ? reference : full; - show_all_residuals(crystals, n_crystals, r); - write_pgraph(r, crystals, n_crystals, i+1); - write_specgraph(r, crystals[0], i+1); + + if ( reference == NULL ) { + 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 */ + + show_all_residuals(crystals, n_crystals, full); + write_pgraph(full, crystals, n_crystals, i+1); + write_specgraph(full, crystals[0], i+1); if ( output_everycycle ) { @@ -1306,12 +1315,32 @@ int main(int argc, char *argv[]) } } - full = merge_intensities(crystals, n_crystals, nthreads, pmodel, - min_measurements, push_res, 1); - r = (reference != NULL) ? reference : full; - show_all_residuals(crystals, n_crystals, r); - write_pgraph(r, crystals, n_crystals, n_iter+1); - write_specgraph(r, crystals[0], n_iter+1); + + if ( reference == NULL ) { + 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); + } + 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 */ /* Output results */ STATUS("Writing overall results to %s\n", outfile); |