diff options
| author | Thomas White <taw@physics.org> | 2024-06-26 16:22:18 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2024-06-26 16:22:18 +0200 |
| commit | ff41a92ffff5345c3466ab0d240595ac5687ad57 (patch) | |
| tree | 25ade681a732f4c5db3dba9de35b25c8d51cf257 | |
| parent | 5a8f99bd6fe7a1d453f9b17e6e9973dde1fdedc1 (diff) | |
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.
| -rw-r--r-- | libcrystfel/src/predict-refine.c | 4 |
1 files changed, 2 insertions, 2 deletions
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, |