partialator: Rationalise rejection diagnostics

4 files changed, 60 insertions, 59 deletions

diff --git a/src/partialator.c b/src/partialator.c
index 8a594116..24f8a6d1 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -100,34 +100,6 @@ static void display_progress(int n_images, int n_crystals)
 }
 
 
-static const char *str_flags(flag)
-{
-	switch ( flag ) {
-
-		case PRFLAG_OK :
-		return "OK";
-
-		case PRFLAG_FEWREFL :
-		return "not enough reflections";
-
-		case PRFLAG_SOLVEFAIL :
-		return "PR solve failed";
-
-		case PRFLAG_EARLY :
-		return "early rejection";
-
-		case PRFLAG_CC :
-		return "low CC";
-
-		case PRFLAG_BIGB :
-		return "B too big";
-
-		default :
-		return "Unknown flag";
-	}
-}
-
-
 static RefList *apply_max_adu(RefList *list, double max_adu)
 {
 	RefList *nlist;
@@ -192,33 +164,6 @@ static int set_initial_params(Crystal *cr, FILE *fh)
 }
 
 
-static void show_duds(Crystal **crystals, int n_crystals)
-{
-	int j;
-	int bads[32];
-	int any_bad = 0;
-
-	for ( j=0; j<32; j++ ) bads[j] = 0;
-
-	for ( j=0; j<n_crystals; j++ ) {
-		int flag;
-		flag = crystal_get_user_flag(crystals[j]);
-		assert(flag < 32);
-		bads[flag]++;
-		if ( flag != PRFLAG_OK ) any_bad++;
-	}
-
-	if ( any_bad ) {
-		STATUS("%i bad crystals:\n", any_bad);
-		for ( j=0; j<32; j++ ) {
-			if ( bads[j] ) {
-				STATUS("  %i %s\n", bads[j], str_flags(j));
-			}
-		}
-	}
-}
-
-
 /* Flag a random 5% of reflections */
 static void select_free_reflections(RefList *list, gsl_rng *rng)
 {
@@ -696,8 +641,6 @@ int main(int argc, char *argv[])
 
 	check_rejection(crystals, n_crystals, full);
 
-	show_duds(crystals, n_crystals);
-
 	write_pgraph(full, crystals, n_crystals, 0);
 
 	/* Iterate */
@@ -718,7 +661,6 @@ int main(int argc, char *argv[])
 		STATUS("Overall free residual: initial = %e, final = %e\n",
 		       init_free_dev, final_free_dev);
 
-		show_duds(crystals, n_crystals);
 		check_rejection(crystals, n_crystals, full);
 		normalise_scales(crystals, n_crystals);
 
@@ -773,7 +715,7 @@ int main(int argc, char *argv[])
 			        crystal_get_osf(crystals[i]),
 				crystal_get_Bfac(crystals[i])*1e20,
 			        crystal_get_image(crystals[i])->div,
-			        str_flags(crystal_get_user_flag(crystals[i])));
+			        str_prflag(crystal_get_user_flag(crystals[i])));
 		}
 		fclose(fh);
 	}
diff --git a/src/post-refinement.c b/src/post-refinement.c
index 83bb0d0e..d21108fd 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -54,6 +54,34 @@
 /* Maximum number of iterations of NLSq to do for each image per macrocycle. */
 #define MAX_CYCLES (10)
 
+const char *str_prflag(enum prflag flag)
+{
+	switch ( flag ) {
+
+		case PRFLAG_OK :
+		return "OK";
+
+		case PRFLAG_FEWREFL :
+		return "not enough reflections";
+
+		case PRFLAG_SOLVEFAIL :
+		return "PR solve failed";
+
+		case PRFLAG_EARLY :
+		return "early rejection";
+
+		case PRFLAG_CC :
+		return "low CC";
+
+		case PRFLAG_BIGB :
+		return "B too big";
+
+		default :
+		return "Unknown flag";
+	}
+}
+
+
 /* Returns dp(gauss)/dr at "r" */
 static double gaussian_fraction_gradient(double r, double R)
 {
diff --git a/src/post-refinement.h b/src/post-refinement.h
index 536dea2d..fc72918f 100644
--- a/src/post-refinement.h
+++ b/src/post-refinement.h
@@ -64,6 +64,7 @@ enum prflag
 };
 
 
+extern const char *str_prflag(enum prflag flag);
 
 extern void refine_all(Crystal **crystals, int n_crystals,
                        RefList *full, int nthreads, PartialityModel pmodel,
diff --git a/src/rejection.c b/src/rejection.c
index e49aaf19..cea43701 100644
--- a/src/rejection.c
+++ b/src/rejection.c
@@ -165,6 +165,34 @@ static void check_ccs(Crystal **crystals, int n_crystals, RefList *full)
 }
 
 
+
+static void show_duds(Crystal **crystals, int n_crystals)
+{
+	int j;
+	int bads[32];
+	int any_bad = 0;
+
+	for ( j=0; j<32; j++ ) bads[j] = 0;
+
+	for ( j=0; j<n_crystals; j++ ) {
+		int flag;
+		flag = crystal_get_user_flag(crystals[j]);
+		assert(flag < 32);
+		bads[flag]++;
+		if ( flag != PRFLAG_OK ) any_bad++;
+	}
+
+	if ( any_bad ) {
+		STATUS("%i bad crystals:\n", any_bad);
+		for ( j=0; j<32; j++ ) {
+			if ( bads[j] ) {
+				STATUS("  %i %s\n", bads[j], str_prflag(j));
+			}
+		}
+	}
+}
+
+
 void check_rejection(Crystal **crystals, int n, RefList *full)
 {
 	int i;
@@ -184,6 +212,8 @@ void check_rejection(Crystal **crystals, int n, RefList *full)
 
 	}
 
+	show_duds(crystals, n);
+
 	if ( n_acc < 2 ) {
 		ERROR("Not enough crystals left to proceed (%i).  Sorry.\n",
 		      n_acc);