diff options
| author | Thomas White <taw@physics.org> | 2018-02-27 13:42:42 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2018-02-27 17:12:41 +0100 |
| commit | 07d1ff916b1731143f3ce7d76e4d1d2a5052a9ca (patch) | |
| tree | 31388babc284703cdb539b4f31aed20f1cda0f42 /src/post-refinement.c | |
| parent | 42fecffa4b8fb382fc9d1f24cf81357ee32730e7 (diff) | |
Residual and scaling fixes
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 11 |
1 files changed, 7 insertions, 4 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 2eae8e91..e1a2e05a 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -92,6 +92,10 @@ double residual(Crystal *cr, const RefList *full, int free, double B = crystal_get_Bfac(cr); UnitCell *cell = crystal_get_cell(cr); + if ( linear_scale(crystal_get_reflections(cr), full, &G) ) { + return INFINITY; + } + for ( refl = first_refl(crystal_get_reflections(cr), &iter); refl != NULL; refl = next_refl(refl, iter) ) @@ -120,10 +124,9 @@ double residual(Crystal *cr, const RefList *full, int free, int2 = p*I_full; w = 1.0; - if ( int1 + int2 < 0.0 ) continue; num += fabs(int1 - int2) * w; - den += (int1 + int2) * w/2.0; + den += fabs(int1 + int2) * w/2.0; n_used++; @@ -295,7 +298,7 @@ static double residual_f(const gsl_vector *v, void *pp) crystal_set_image(cr, &im); apply_parameters(v, pv->initial, pv->rv, cr); - if ( crystal_get_profile_radius(cr) < 0.0 ) { + if ( crystal_get_profile_radius(cr) <= 0.0 ) { crystal_free(cr); return INFINITY; } @@ -439,7 +442,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full, res, size); } - status = gsl_multimin_test_size(min->size, 0.1); + status = gsl_multimin_test_size(min->size, 0.005); } while ( status == GSL_CONTINUE && n_iter < 1000 ); |