diff options
| -rw-r--r-- | libcrystfel/src/predict-refine.c | 17 |
1 files changed, 15 insertions, 2 deletions
diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c index 43b54092..d4d2d9d2 100644 --- a/libcrystfel/src/predict-refine.c +++ b/libcrystfel/src/predict-refine.c @@ -582,7 +582,8 @@ int refine_radius(Crystal *cr, struct image *image) static int iterate(struct reflpeak *rps, int n, UnitCell *cell, - struct image *image, gsl_matrix **Minvs) + struct image *image, gsl_matrix **Minvs, + double *total_shifts) { int i; gsl_matrix *M; @@ -728,6 +729,7 @@ static int iterate(struct reflpeak *rps, int n, UnitCell *cell, if ( isnan(gsl_vector_get(shifts, i)) ) { gsl_vector_set(shifts, i, 0.0); } + total_shifts[i] += gsl_vector_get(shifts, i); } /* Apply shifts */ @@ -806,6 +808,7 @@ int refine_prediction(struct image *image, Crystal *cr, Mille *mille) RefList *reflist; char tmp[256]; gsl_matrix **Minvs; + double total_shifts[12]; rps = malloc(image_feature_count(image->features) * sizeof(struct reflpeak)); @@ -845,10 +848,16 @@ int refine_prediction(struct image *image, Crystal *cr, Mille *mille) //STATUS("Initial residual = %e\n", // pred_residual(rps, n, image->detgeom)); + snprintf(tmp, 255, "predict_refine/initial_residual = %e", + pred_residual(rps, n, image->detgeom)); + crystal_add_notes(cr, tmp); + + for ( i=0; i<12; i++ ) total_shifts[i] = 0.0; + /* Refine (max 10 cycles) */ for ( i=0; i<10; i++ ) { update_predictions(cr); - if ( iterate(rps, n, crystal_get_cell(cr), image, Minvs) ) + if ( iterate(rps, n, crystal_get_cell(cr), image, Minvs, total_shifts) ) { crystal_set_reflections(cr, NULL); return 1; @@ -863,6 +872,10 @@ int refine_prediction(struct image *image, Crystal *cr, Mille *mille) pred_residual(rps, n, image->detgeom)); crystal_add_notes(cr, tmp); + snprintf(tmp, 255, "predict_refine/total_shifts = %e %e %e", + total_shifts[0], total_shifts[1], total_shifts[2]); + crystal_add_notes(cr, tmp); + if ( mille != NULL ) { profile_start("mille-calc"); write_mille(mille, n, crystal_get_cell(cr), rps, image, Minvs); |