diff options
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 42 |
1 files changed, 28 insertions, 14 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 579db7e4..2eae8e91 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -338,6 +338,33 @@ static double get_initial_param(Crystal *cr, enum gparam p) } +static int check_angle_shifts(gsl_vector *cur, gsl_vector *initial, + enum gparam *rv, int n_params, + struct rf_priv *residual_f_priv) +{ + int i; + double ang = 0.0; + + for ( i=0; i<n_params; i++ ) { + if ( (rv[i] == GPARAM_ANG1) || (rv[i] == GPARAM_ANG2) ) { + ang += fabs(get_actual_val(cur, initial, rv, i)); + } + } + + if ( rad2deg(ang) > 5.0 ) { + ERROR("More than 5 degrees total rotation!\n"); + residual_f_priv->verbose = 1; + double res = residual_f(cur, residual_f_priv); + STATUS("residual after rotation = %e\n", res); + residual_f_priv->verbose = 2; + res = residual_f(initial, residual_f_priv); + STATUS("residual before rotation = %e\n", res); + return 1; + } + return 0; +} + + static void do_pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel, int verbose) { @@ -352,7 +379,6 @@ static void do_pr_refine(Crystal *cr, const RefList *full, int n_params = 0; int n_iter = 0; int status; - double ang1, ang2; double residual_start, residual_free_start; residual_start = residual(cr, full, 0, NULL, NULL); @@ -422,19 +448,7 @@ 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 = get_actual_val(min->x, initial, rv, 0); - ang2 = get_actual_val(min->x, initial, rv, 1); - if ( rad2deg(fabs(ang1)+fabs(ang2)) > 5.0 ) { - ERROR("More than 5 degrees total rotation!\n"); - residual_f_priv.verbose = 1; - double res = residual_f(min->x, &residual_f_priv); - STATUS("residual after rotation = %e\n", res); - residual_f_priv.verbose = 2; - res = residual_f(initial, &residual_f_priv); - STATUS("residual before rotation = %e\n", res); - return; - } + if ( check_angle_shifts(min->x, initial, rv, n_params, &residual_f_priv) ) return; /* Apply the final shifts */ apply_parameters(min->x, initial, rv, cr); |