diff options
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 23 |
1 files changed, 16 insertions, 7 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 523016d0..27a74e76 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -487,7 +487,7 @@ static double pr_iterate(Crystal *cr, const RefList *full, } -static double residual(Crystal *cr, const RefList *full, int verbose) +static double residual(Crystal *cr, const RefList *full, int verbose, int free) { double dev = 0.0; double G, B; @@ -512,6 +512,8 @@ static double residual(Crystal *cr, const RefList *full, int verbose) double esd, I_full, I_partial; double fx, dc; + if ( free && !get_flag(refl) ) continue; + get_indices(refl, &h, &k, &l); match = find_refl(full, h, k, l); if ( match == NULL ) continue; @@ -547,10 +549,11 @@ static double residual(Crystal *cr, const RefList *full, int verbose) struct prdata pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel, int no_scale) { - double dev; int i; int verbose = 0; struct prdata prdata; + int done = 0; + double old_dev; prdata.refined = 0; prdata.n_filtered = 0; @@ -558,12 +561,14 @@ struct prdata pr_refine(Crystal *cr, const RefList *full, /* Don't refine crystal if scaling was bad */ if ( crystal_get_user_flag(cr) != 0 ) return prdata; + old_dev = residual(cr, full, 0, 0); + if ( verbose ) { - dev = residual(cr, full, 1); STATUS("\n"); /* Deal with progress bar */ STATUS("Initial G=%.2f, B=%e\n", crystal_get_osf(cr), crystal_get_Bfac(cr)); - STATUS("Initial dev = %10.5e\n", dev); + STATUS("Initial dev = %10.5e, free dev = %10.5e\n", + old_dev, residual(cr, full, 0, 1)); } i = 0; @@ -581,14 +586,18 @@ struct prdata pr_refine(Crystal *cr, const RefList *full, update_partialities(cr, pmodel); + dev = residual(cr, full, 0, 0); + if ( fabs(dev - old_dev) < dev*0.01 ) done = 1; + if ( verbose ) { - dev = residual(cr, full, 0); - STATUS("PR Iteration %2i: dev = %10.5e\n", i+1, dev); + STATUS("Iter %2i: dev = %10.5e, free dev = %10.5e\n", + i+1, dev, residual(cr, full, 0, 1)); } i++; + old_dev = dev; - } while ( i < MAX_CYCLES ); + } while ( i < MAX_CYCLES && !done ); if ( crystal_get_user_flag(cr) == 0 ) { prdata.refined = 1; |