From ff41a92ffff5345c3466ab0d240595ac5687ad57 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Wed, 26 Jun 2024 16:22:18 +0200 Subject: Switch a couple of get_indices to get_symmetric_indices These need the true geometrical parameters of the reflection, not the asymmetric unit versions. In the current code flow, there is no difference. However, if we go back to gradient-based post-refinement, the old version would have broken in a strange way. --- libcrystfel/src/predict-refine.c | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'libcrystfel') diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c index b8a3893c..083d86c5 100644 --- a/libcrystfel/src/predict-refine.c +++ b/libcrystfel/src/predict-refine.c @@ -150,7 +150,7 @@ int fs_ss_gradient_physics(int param, Reflection *refl, UnitCell *cell, gsl_vector *dRdp; gsl_vector *v; - get_indices(refl, &h, &k, &l); + get_symmetric_indices(refl, &h, &k, &l); dRdp = gsl_vector_calloc(3); @@ -302,7 +302,7 @@ int fs_ss_gradient(int param, Reflection *refl, UnitCell *cell, double mu; double fs, ss; - get_indices(refl, &h, &k, &l); + get_symmetric_indices(refl, &h, &k, &l); kpred = get_kpred(refl); cell_get_reciprocal(cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, -- cgit v1.2.3