diff options
| author | Thomas White <taw@physics.org> | 2013-08-15 10:41:47 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2013-09-13 14:31:31 +0200 |
| commit | 620d8f4c8a9e1805594a9240550f383b27368543 (patch) | |
| tree | 55c9478ce68096bf8ca638f1e9d99a1b9c81ab95 /src | |
| parent | f56ec1433c41a23fd2f476069876477961bfc0c6 (diff) | |
Stop PR when mean change in partiality is small
Diffstat (limited to 'src')
| -rw-r--r-- | src/partialator.c | 4 | ||||
| -rw-r--r-- | src/post-refinement.c | 15 |
2 files changed, 12 insertions, 7 deletions
diff --git a/src/partialator.c b/src/partialator.c index ad6d9a49..97d2b689 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -607,13 +607,15 @@ int main(int argc, char *argv[]) RefList *as; int n_gained = 0; int n_lost = 0; + double mean_p_change = 0.0; cryst = images[i].crystals[j]; crystal_set_image(cryst, &images[i]); /* Now it's safe to do the following */ update_partialities_2(cryst, pmodel, - &n_gained, &n_lost); + &n_gained, &n_lost, + &mean_p_change); assert(n_gained == 0); /* That'd just be silly */ as = crystal_get_reflections(cryst); nobs += select_scalable_reflections(as, reference); diff --git a/src/post-refinement.c b/src/post-refinement.c index 05e1829a..43cc002b 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -661,11 +661,12 @@ static void free_backup_crystal(Crystal *cr) struct prdata pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel) { - double max_shift, dev; + double dev; int i; Crystal *backup; const int verbose = 0; struct prdata prdata; + double mean_p_change = 0.0; if ( verbose ) { dev = guide_dev(cr, full); @@ -692,15 +693,17 @@ struct prdata pr_refine(Crystal *cr, const RefList *full, &bsx, &bsy, &bsz, &csx, &csy, &csz); prdata.n_filtered = 0; - max_shift = pr_iterate(cr, full, pmodel, &prdata); + pr_iterate(cr, full, pmodel, &prdata); - update_partialities_2(cr, pmodel, &n_gained, &n_lost); + update_partialities_2(cr, pmodel, &n_gained, &n_lost, + &mean_p_change); if ( verbose ) { dev = guide_dev(cr, full); - STATUS("PR Iteration %2i: max shift = %10.2f" + STATUS("PR Iteration %2i: mean p change = %10.2f" " dev = %10.5e, %i gained, %i lost, %i total\n", - i+1, max_shift, dev, n_gained, n_lost, n_total); + i+1, mean_p_change, dev, + n_gained, n_lost, n_total); } if ( 3*n_lost > n_total ) { @@ -710,7 +713,7 @@ struct prdata pr_refine(Crystal *cr, const RefList *full, i++; - } while ( (max_shift > 50.0) && (i < MAX_CYCLES) ); + } while ( (mean_p_change > 0.01) && (i < MAX_CYCLES) ); free_backup_crystal(backup); |