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-rw-r--r--src/post-refinement.c54
1 files changed, 36 insertions, 18 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c
index 9b6eb82c..bc449621 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -208,19 +208,19 @@ struct rf_priv {
};
-static double residual_f(const gsl_vector *v, void *pp)
+static void apply_parameters(const gsl_vector *v, enum gparam *rv, Crystal *cr)
{
- struct rf_priv *pv = pp;
int i;
+ double ang1, ang2, R;
UnitCell *cell;
- RefList *list;
- Crystal *cr;
- double res;
- double ang1 = 0.0;
- double ang2 = 0.0;
+
+ /* Default parameters if not used in refinement */
+ ang1 = 0.0;
+ ang2 = 0.0;
+ R = crystal_get_profile_radius(cr);
for ( i=0; i<v->size; i++ ) {
- switch ( pv->rv[i] ) {
+ switch ( rv[i] ) {
case GPARAM_ANG1 :
ang1 = gsl_vector_get(v, i);
@@ -230,18 +230,36 @@ static double residual_f(const gsl_vector *v, void *pp)
ang2 = gsl_vector_get(v, i);
break;
+ case GPARAM_R :
+ R = gsl_vector_get(v, i);
+ break;
+
default :
- ERROR("Don't understand parameter %i\n", pv->rv[i]);
+ ERROR("Don't understand parameter %i\n", rv[i]);
break;
}
}
- cell = rotate_cell_xy(crystal_get_cell_const(pv->cr), ang1, ang2);
+ cell = rotate_cell_xy(crystal_get_cell_const(cr), ang1, ang2);
+ crystal_set_cell(cr, cell);
+
+ crystal_set_profile_radius(cr, R);
+}
+
+
+static double residual_f(const gsl_vector *v, void *pp)
+{
+ struct rf_priv *pv = pp;
+ RefList *list;
+ Crystal *cr;
+ double res;
+
cr = crystal_copy(pv->cr);
+ apply_parameters(v, pv->rv, cr);
+
list = copy_reflist(crystal_get_reflections(cr));
crystal_set_reflections(cr, list);
- crystal_set_cell(cr, cell);
update_predictions(cr);
calculate_partialities(cr, PMODEL_XSPHERE);
@@ -255,8 +273,8 @@ static double residual_f(const gsl_vector *v, void *pp)
abort();
}
- cell_free(cell);
- reflist_free(list);
+ cell_free(crystal_get_cell(cr));
+ reflist_free(crystal_get_reflections(cr));
crystal_free(cr);
return res;
@@ -269,6 +287,7 @@ static double get_initial_param(Crystal *cr, enum gparam p)
case GPARAM_ANG1 : return 0.0;
case GPARAM_ANG2 : return 0.0;
+ case GPARAM_R : return crystal_get_profile_radius(cr);
default: return 0.0;
@@ -282,6 +301,7 @@ static double get_stepsize(enum gparam p)
case GPARAM_ANG1 : return deg2rad(0.01);
case GPARAM_ANG2 : return deg2rad(0.01);
+ case GPARAM_R : return 0.00005e9;
default : return 0.0;
@@ -313,6 +333,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full,
/* The parameters to be refined */
rv[n_params++] = GPARAM_ANG1;
rv[n_params++] = GPARAM_ANG2;
+ //rv[n_params++] = GPARAM_R;
residual_f_priv.cr = cr;
residual_f_priv.full = full;
@@ -356,6 +377,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full,
STATUS("status = %i (%s)\n", status, gsl_strerror(status));
}
+ /* FIXME: Not the right way to get the angles */
ang1 = gsl_vector_get(min->x, 0);
ang2 = gsl_vector_get(min->x, 1);
if ( rad2deg(fabs(ang1)+fabs(ang2)) > 5.0 ) {
@@ -370,11 +392,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full,
}
/* Apply the final shifts */
- UnitCell *cnew;
- cnew = rotate_cell_xy(crystal_get_cell(cr), ang1, ang2);
- cell_free(crystal_get_cell(cr));
- crystal_set_cell(cr, cnew);
-
+ apply_parameters(min->x, rv, cr);
update_predictions(cr);
calculate_partialities(cr, PMODEL_XSPHERE);