Reject big B factors before trying PR

5 files changed, 18 insertions, 17 deletions

diff --git a/src/partialator.c b/src/partialator.c
index 5032296f..de08df34 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -983,7 +983,7 @@ int main(int argc, char *argv[])
 	full = merge_intensities(crystals, n_crystals, nthreads, pmodel,
 	                         min_measurements, push_res);
 
-	check_rejection(crystals, n_crystals, full, max_B);
+	check_rejection(crystals, n_crystals, full);
 
 	write_pgraph(full, crystals, n_crystals, 0);
 
@@ -999,7 +999,7 @@ int main(int argc, char *argv[])
 
 		/* Refine all crystals to get the best fit */
 		refine_all(crystals, n_crystals, full, nthreads, pmodel,
-		           no_scale, no_pr,
+		           no_scale, no_pr, max_B,
 		           &init_dev, &init_free_dev,
 		           &init_log_dev, &init_free_log_dev,
 		           &final_dev, &final_free_dev,
@@ -1014,7 +1014,7 @@ int main(int argc, char *argv[])
 		STATUS("Overall log free residual: initial = %e, final = %e\n",
 		       init_free_log_dev, final_free_log_dev);
 
-		check_rejection(crystals, n_crystals, full, max_B);
+		check_rejection(crystals, n_crystals, full);
 		normalise_scales(crystals, n_crystals);
 
 		/* Re-estimate all the full intensities */
diff --git a/src/post-refinement.c b/src/post-refinement.c
index fba301e6..9d1aa7a2 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -919,7 +919,8 @@ static void do_pr_refine(Crystal *cr, const RefList *full,
 
 
 static struct prdata pr_refine(Crystal *cr, const RefList *full,
-                               PartialityModel pmodel, int no_scale, int no_pr)
+                               PartialityModel pmodel, int no_scale, int no_pr,
+                               double max_B)
 {
 	int verbose = 0;
 	struct prdata prdata;
@@ -936,6 +937,12 @@ static struct prdata pr_refine(Crystal *cr, const RefList *full,
 		do_scale_refine(cr, full, pmodel, verbose);
 	}
 
+	/* Reject if B factor modulus is very large */
+	if ( fabs(crystal_get_Bfac(cr)) > max_B ) {
+		crystal_set_user_flag(cr, PRFLAG_BIGB);
+		return prdata;
+	}
+
 	if ( verbose ) {
 		write_residual_graph(cr, full);
 	}
@@ -968,6 +975,7 @@ struct refine_args
 	PartialityModel pmodel;
 	int no_scale;
 	int no_pr;
+	double max_B;
 	struct prdata prdata;
 };
 
@@ -996,7 +1004,7 @@ static void refine_image(void *task, int id)
 	Crystal *cr = pargs->crystal;
 
 	pargs->prdata = pr_refine(cr, pargs->full, pargs->pmodel,
-	                          pargs->no_scale, pargs->no_pr);
+	                          pargs->no_scale, pargs->no_pr, pargs->max_B);
 }
 
 
@@ -1050,7 +1058,7 @@ static void done_image(void *vqargs, void *task)
 
 void refine_all(Crystal **crystals, int n_crystals,
                 RefList *full, int nthreads, PartialityModel pmodel,
-                int no_scale, int no_pr,
+                int no_scale, int no_pr, double max_B,
                 double *initial_residual, double *initial_free_residual,
                 double *initial_log_residual, double *initial_free_log_residual,
                 double *final_residual, double *final_free_residual,
@@ -1066,6 +1074,7 @@ void refine_all(Crystal **crystals, int n_crystals,
 	task_defaults.prdata.n_filtered = 0;
 	task_defaults.no_scale = no_scale;
 	task_defaults.no_pr = no_pr;
+	task_defaults.max_B = max_B;
 	task_defaults.prdata.initial_residual = 0.0;
 	task_defaults.prdata.initial_free_residual = 0.0;
 	task_defaults.prdata.initial_log_residual = 0.0;
diff --git a/src/post-refinement.h b/src/post-refinement.h
index f00a11ec..9c0f9984 100644
--- a/src/post-refinement.h
+++ b/src/post-refinement.h
@@ -76,7 +76,7 @@ extern const char *str_prflag(enum prflag flag);
 
 extern void refine_all(Crystal **crystals, int n_crystals,
                        RefList *full, int nthreads, PartialityModel pmodel,
-                       int no_scale, int no_pr,
+                       int no_scale, int no_pr, double max_B,
                        double *initial_residual,
                        double *initial_free_residual,
                        double *initial_log_residual,
diff --git a/src/rejection.c b/src/rejection.c
index ef185034..fbee6f72 100644
--- a/src/rejection.c
+++ b/src/rejection.c
@@ -193,7 +193,7 @@ static void show_duds(Crystal **crystals, int n_crystals)
 }
 
 
-void check_rejection(Crystal **crystals, int n, RefList *full, double max_B)
+void check_rejection(Crystal **crystals, int n, RefList *full)
 {
 	int i;
 	int n_acc = 0;
@@ -202,14 +202,7 @@ void check_rejection(Crystal **crystals, int n, RefList *full, double max_B)
 	//if ( full != NULL ) check_ccs(crystals, n, full);
 
 	for ( i=0; i<n; i++ ) {
-
-		/* Reject if B factor modulus is very large */
-		if ( fabs(crystal_get_Bfac(crystals[i])) > max_B ) {
-			crystal_set_user_flag(crystals[i], PRFLAG_BIGB);
-		}
-
 		if ( crystal_get_user_flag(crystals[i]) == 0 ) n_acc++;
-
 	}
 
 	show_duds(crystals, n);
diff --git a/src/rejection.h b/src/rejection.h
index 8979313b..ec529941 100644
--- a/src/rejection.h
+++ b/src/rejection.h
@@ -38,7 +38,6 @@
 #include "crystal.h"
 
 extern void early_rejection(Crystal **crystals, int n);
-extern void check_rejection(Crystal **crystals, int n, RefList *full,
-                            double max_B);
+extern void check_rejection(Crystal **crystals, int n, RefList *full);
 
 #endif	/* REJECTION_H */