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| author | Thomas White <taw@physics.org> | 2017-02-17 15:52:56 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2018-02-27 17:12:41 +0100 |
| commit | 0b06adaf57633239dc04a5ab5d31bcbe1036651c (patch) | |
| tree | 325a2eae82da8253dfc5ff4e0726e08d553ba3c1 /src/post-refinement.c | |
| parent | 10760e1c4ea851b00173d0105a8aa8b22461a52f (diff) | |
Apply the final shifts
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 10 |
1 files changed, 10 insertions, 0 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index ac142ac3..33611d84 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -368,6 +368,16 @@ static void do_pr_refine(Crystal *cr, const RefList *full, return; } + /* Apply the final shifts */ + UnitCell *cnew; + cnew = rotate_cell_xy(crystal_get_cell(cr), gsl_vector_get(min->x, 0), + gsl_vector_get(min->x, 1)); + cell_free(crystal_get_cell(cr)); + crystal_set_cell(cr, cnew); + + update_predictions(cr); + calculate_partialities(cr, PMODEL_XSPHERE); + if ( verbose ) { STATUS("PR final: dev = %10.5e, free dev = %10.5e\n", residual(cr, full, 0, NULL, NULL), |