diff options
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 9 |
1 files changed, 6 insertions, 3 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 487ce872..bf30d299 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -606,7 +606,8 @@ static void write_residual_graph(Crystal *cr, const RefList *full) cell_set_reciprocal(cell, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); - update_partialities(cr, PMODEL_SCSPHERE); + update_predictions(cr); + calculate_partialities(cr, PMODEL_SCSPHERE); res = residual(cr, full, 0, &n, NULL); fprintf(fh, "%i %e %e %i\n", i, asx, res, n); } @@ -614,7 +615,8 @@ static void write_residual_graph(Crystal *cr, const RefList *full) cell_set_reciprocal(cell, orig_asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); - update_partialities(cr, PMODEL_SCSPHERE); + update_predictions(cr); + calculate_partialities(cr, PMODEL_SCSPHERE); fclose(fh); } @@ -648,7 +650,8 @@ static void do_pr_refine(Crystal *cr, const RefList *full, pr_iterate(cr, full, pmodel, NULL, verbose); - update_partialities(cr, pmodel); + update_predictions(cr); + calculate_partialities(cr, pmodel); dev = residual(cr, full, 0, 0, NULL); if ( fabs(dev - old_dev) < dev*0.0001 ) done = 1; |