diff options
Diffstat (limited to 'libcrystfel/src/predict-refine.c')
| -rw-r--r-- | libcrystfel/src/predict-refine.c | 32 |
1 files changed, 18 insertions, 14 deletions
diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c index 1ed3bfed..a1baf90c 100644 --- a/libcrystfel/src/predict-refine.c +++ b/libcrystfel/src/predict-refine.c @@ -320,7 +320,7 @@ int refine_radius(Crystal *cr, struct image *image) static int iterate(struct reflpeak *rps, int n, UnitCell *cell, struct image *image, int num_params, - double *total_x, double *total_y, double *total_z) + double *total_x, double *total_y) { int i; gsl_matrix *M; @@ -399,7 +399,7 @@ static int iterate(struct reflpeak *rps, int n, UnitCell *cell, } - v_c = fs_dev(&rps[i], image->detgeom, *total_x, *total_y); + v_c = fs_dev(&rps[i], image->detgeom); v_c *= -gradients[k]; v_curr = gsl_vector_get(v, k); gsl_vector_set(v, k, v_curr + v_c); @@ -431,7 +431,7 @@ static int iterate(struct reflpeak *rps, int n, UnitCell *cell, } - v_c = ss_dev(&rps[i], image->detgeom, *total_x, *total_y); + v_c = ss_dev(&rps[i], image->detgeom); v_c *= -gradients[k]; v_curr = gsl_vector_get(v, k); gsl_vector_set(v, k, v_curr + v_c); @@ -483,11 +483,17 @@ static int iterate(struct reflpeak *rps, int n, UnitCell *cell, csx += gsl_vector_get(shifts, 6); csy += gsl_vector_get(shifts, 7); csz += gsl_vector_get(shifts, 8); - *total_x += gsl_vector_get(shifts, 9); - *total_y += gsl_vector_get(shifts, 10); - *total_z += 0.0; cell_set_reciprocal(cell, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); + detgeom_translate_detector_m(image->detgeom, + gsl_vector_get(shifts, 9), + gsl_vector_get(shifts, 10), + 0.0); + + /* The overall shifts will go into the stream and be used by + * scripts/detector-shift */ + *total_x += gsl_vector_get(shifts, 9); + *total_y += gsl_vector_get(shifts, 10); gsl_vector_free(shifts); gsl_matrix_free(M); @@ -497,8 +503,7 @@ static int iterate(struct reflpeak *rps, int n, UnitCell *cell, } -static double pred_residual(struct reflpeak *rps, int n, struct detgeom *det, - double dx, double dy) +static double pred_residual(struct reflpeak *rps, int n, struct detgeom *det) { int i; double res = 0.0; @@ -548,7 +553,6 @@ int refine_prediction(struct image *image, Crystal *cr, Mille *mille) RefList *reflist; double total_x = 0.0; double total_y = 0.0; - double total_z = 0.0; double orig_shift_x, orig_shift_y; char tmp[256]; int num_params; @@ -599,26 +603,26 @@ int refine_prediction(struct image *image, Crystal *cr, Mille *mille) } //STATUS("Initial residual = %e\n", - // pred_residual(rps, n, image->detgeom, total_x, total_y)); + // pred_residual(rps, n, image->detgeom)); /* Refine */ for ( i=0; i<MAX_CYCLES; i++ ) { update_predictions(cr); if ( iterate(rps, n, crystal_get_cell(cr), image, num_params, - &total_x, &total_y, &total_z) ) + &total_x, &total_y) ) { crystal_set_reflections(cr, NULL); return 1; } crystal_set_det_shift(cr, total_x, total_y); //STATUS("Residual after %i = %e\n", i, - // pred_residual(rps, n, image->detgeom, total_x, total_y)); + // pred_residual(rps, n, image->detgeom)); } //STATUS("Final residual = %e\n", - // pred_residual(rps, n, image->detgeom, total_x, total_y)); + // pred_residual(rps, n, image->detgeom)); snprintf(tmp, 255, "predict_refine/final_residual = %e", - pred_residual(rps, n, image->detgeom, total_x, total_y)); + pred_residual(rps, n, image->detgeom)); crystal_add_notes(cr, tmp); #ifdef HAVE_MILLEPEDE |