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| author | Thomas White <taw@physics.org> | 2018-02-27 15:58:00 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2018-02-27 17:12:42 +0100 |
| commit | 4eb0015369115791fc721ca97736d30fc38d8ae1 (patch) | |
| tree | 93b036568e52c675771ec70fa00be61b410bb07a /src/post-refinement.c | |
| parent | 5c03e7be8ae7ae54dd9d22f9fd26815e8166f336 (diff) | |
Switch to simpler scaling algorithm
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 8 |
1 files changed, 8 insertions, 0 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index af701575..7402b91c 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -381,6 +381,8 @@ static void do_pr_refine(Crystal *cr, const RefList *full, int n_params = 0; int n_iter = 0; int status; + int r; + double G; double residual_start, residual_free_start; residual_start = residual(cr, full, 0, NULL, NULL); @@ -456,6 +458,12 @@ static void do_pr_refine(Crystal *cr, const RefList *full, apply_parameters(min->x, initial, rv, cr); update_predictions(cr); calculate_partialities(cr, PMODEL_XSPHERE); + r = linear_scale(full, crystal_get_reflections(cr), &G); + if ( r == 0 ) { + crystal_set_osf(cr, G); + } else { + fprintf(stderr, "Scaling failure after refinement.\n"); + } if ( verbose ) { STATUS("PR final: dev = %10.5e, free dev = %10.5e\n", |