From 33aa23c9d287ee0a34c445f7625a71d72657c061 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Mon, 20 Jul 2015 16:33:35 +0200
Subject: partialator: Tidy up handling of bad crystals

---
 src/partialator.c     | 85 +++++++++++++++++----------------------------------
 src/post-refinement.c |  4 +--
 src/post-refinement.h | 10 ++++++
 src/rejection.c       |  5 +--
 4 files changed, 43 insertions(+), 61 deletions(-)

(limited to 'src')

diff --git a/src/partialator.c b/src/partialator.c
index 2ad20094..70c82960 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -99,27 +99,27 @@ static void display_progress(int n_images, int n_crystals)
 }
 
 
-static const char *str_flags(Crystal *cr)
+static const char *str_flags(flag)
 {
-	switch ( crystal_get_user_flag(cr) ) {
+	switch ( flag ) {
 
-		case 0 :
+		case PRFLAG_OK :
 		return "OK";
 
-		case 1 :
-		return "bad scaling";
-
-		case 2 :
+		case PRFLAG_FEWREFL :
 		return "not enough reflections";
 
-		case 3 :
+		case PRFLAG_SOLVEFAIL :
 		return "PR solve failed";
 
-		case 4 :
-		return "PR lost too many reflections";
+		case PRFLAG_EARLY :
+		return "early rejection";
+
+		case PRFLAG_CC :
+		return "low CC";
 
-		case 5 :
-		return "Early rejection";
+		case PRFLAG_BIGB :
+		return "B too big";
 
 		default :
 		return "Unknown flag";
@@ -194,55 +194,26 @@ static int set_initial_params(Crystal *cr, FILE *fh)
 static void show_duds(Crystal **crystals, int n_crystals)
 {
 	int j;
-	int n_dud = 0;
-	int n_noscale = 0;
-	int n_noref = 0;
-	int n_solve = 0;
-	int n_early = 0;
-	int n_cc = 0;
+	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]);
-		if ( flag != 0 ) n_dud++;
-		switch ( flag ) {
-
-			case 0:
-			break;
-
-			case 1:
-			n_noscale++;
-			break;
-
-			case 2:
-			n_noref++;
-			break;
-
-			case 3:
-			n_solve++;
-			break;
-
-			case 5:
-			n_early++;
-			break;
-
-			case 6:
-			n_cc++;
-			break;
-
-			default:
-			STATUS("Unknown flag %i\n", flag);
-			break;
-		}
+		assert(flag < 32);
+		bads[flag]++;
+		if ( flag != PRFLAG_OK ) any_bad++;
 	}
 
-	if ( n_dud ) {
-		STATUS("%i bad crystals:\n", n_dud);
-		STATUS(" %i scaling failed.\n", n_noscale);
-		STATUS(" %i not enough reflections.\n", n_noref);
-		STATUS(" %i solve failed.\n", n_solve);
-		STATUS(" %i early rejection.\n", n_early);
-		STATUS(" %i bad CC.\n", n_cc);
+	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));
+			}
+		}
 	}
 }
 
@@ -658,7 +629,7 @@ int main(int argc, char *argv[])
 
 			as = asymmetric_indices(cr_refl, sym);
 			crystal_set_reflections(cr, as);
-			crystal_set_user_flag(cr, 0);
+			crystal_set_user_flag(cr, PRFLAG_OK);
 			reflist_free(cr_refl);
 
 			if ( set_initial_params(cr, sparams_fh) ) {
@@ -792,7 +763,7 @@ 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(crystals[i]));
+			        str_flags(crystal_get_user_flag(crystals[i])));
 		}
 		fclose(fh);
 	}
diff --git a/src/post-refinement.c b/src/post-refinement.c
index d62d9323..9054ed89 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -458,7 +458,7 @@ static double pr_iterate(Crystal *cr, const RefList *full,
 	}
 
 	if ( nref < num_params ) {
-		crystal_set_user_flag(cr, 2);
+		crystal_set_user_flag(cr, PRFLAG_FEWREFL);
 		gsl_matrix_free(M);
 		gsl_vector_free(v);
 		return 0.0;
@@ -476,7 +476,7 @@ static double pr_iterate(Crystal *cr, const RefList *full,
 		}
 
 	} else {
-		crystal_set_user_flag(cr, 3);
+		crystal_set_user_flag(cr, PRFLAG_SOLVEFAIL);
 	}
 
 	gsl_matrix_free(M);
diff --git a/src/post-refinement.h b/src/post-refinement.h
index b59ae24f..536dea2d 100644
--- a/src/post-refinement.h
+++ b/src/post-refinement.h
@@ -53,6 +53,16 @@ struct prdata
 	double final_free_residual;
 };
 
+enum prflag
+{
+	PRFLAG_OK = 0,
+	PRFLAG_FEWREFL = 16,
+	PRFLAG_SOLVEFAIL = 17,
+	PRFLAG_EARLY = 18,
+	PRFLAG_CC = 19,
+	PRFLAG_BIGB = 20,
+};
+
 
 
 extern void refine_all(Crystal **crystals, int n_crystals,
diff --git a/src/rejection.c b/src/rejection.c
index a565fec3..e49aaf19 100644
--- a/src/rejection.c
+++ b/src/rejection.c
@@ -39,6 +39,7 @@
 #include "reflist.h"
 #include "rejection.h"
 #include "cell-utils.h"
+#include "post-refinement.h"
 
 
 static double mean_intensity(RefList *list)
@@ -147,7 +148,7 @@ static void check_cc(Crystal *cr, RefList *full)
 
 	cc = gsl_stats_correlation(vec1, 1, vec2, 1, i);
 	//printf("%f\n", cc);
-	if ( cc < 0.5 ) crystal_set_user_flag(cr, 6);
+	if ( cc < 0.5 ) crystal_set_user_flag(cr, PRFLAG_CC);
 
 	free(vec1);
 	free(vec2);
@@ -176,7 +177,7 @@ void check_rejection(Crystal **crystals, int n, RefList *full)
 
 		/* Reject if B factor modulus is very large */
 		if ( fabs(crystal_get_Bfac(crystals[i])) > 1e-18 ) {
-			crystal_set_user_flag(crystals[i], 1);
+			crystal_set_user_flag(crystals[i], PRFLAG_BIGB);
 		}
 
 		if ( crystal_get_user_flag(crystals[i]) == 0 ) n_acc++;
-- 
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