From 0b06adaf57633239dc04a5ab5d31bcbe1036651c Mon Sep 17 00:00:00 2001 From: Thomas White Date: Fri, 17 Feb 2017 15:52:56 +0100 Subject: Apply the final shifts --- src/post-refinement.c | 10 ++++++++++ 1 file changed, 10 insertions(+) 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), -- cgit v1.2.3