Rationalise handling of phases in RefList

3 files changed, 19 insertions, 6 deletions

diff --git a/src/reflist-utils.c b/src/reflist-utils.c
index 4ad5fa1c..b64e9979 100644
--- a/src/reflist-utils.c
+++ b/src/reflist-utils.c
@@ -68,7 +68,7 @@ double *phases_from_list(RefList *list)
 	      refl = next_refl(refl, iter) ) {
 
 		signed int h, k, l;
-		double phase = get_phase(refl);
+		double phase = get_phase(refl, NULL);
 
 		get_indices(refl, &h, &k, &l);
 
@@ -230,16 +230,19 @@ void write_reflections_to_file(FILE *fh, RefList *list, UnitCell *cell)
 	      refl = next_refl(refl, iter) ) {
 
 		signed int h, k, l;
-		double intensity, esd_i, s;
+		double intensity, esd_i, s, ph;
 		int red;
 		double fs, ss;
 		char res[16];
+		char phs[16];
+		int have_phase;
 
 		get_indices(refl, &h, &k, &l);
 		get_detector_pos(refl, &fs, &ss);
 		intensity = get_intensity(refl);
 		esd_i = get_esd_intensity(refl);
 		red = get_redundancy(refl);
+		ph = get_phase(refl, &have_phase);
 
 		/* Reflections with redundancy = 0 are not written */
 		if ( red == 0 ) continue;
@@ -251,9 +254,15 @@ void write_reflections_to_file(FILE *fh, RefList *list, UnitCell *cell)
 			strcpy(res, "         -");
 		}
 
+		if ( have_phase ) {
+			snprintf(phs, 16, "%8.2f", rad2deg(ph));
+		} else {
+			strncpy(phs, "       -", 15);
+		}
+
 		fprintf(fh,
 		       "%3i %3i %3i %10.2f %s %10.2f  %s %7i %6.1f %6.1f\n",
-		       h, k, l, intensity, "       -", esd_i, res, red,
+		       h, k, l, intensity, phs, esd_i, res, red,
 		       fs, ss);
 
 	}
@@ -350,7 +359,7 @@ RefList *read_reflections_from_file(FILE *fh)
 			set_redundancy(refl, cts);
 
 			ph = strtod(phs, &v);
-			if ( v != NULL ) set_ph(refl, ph);
+			if ( v != NULL ) set_ph(refl, deg2rad(ph));
 
 			/* The 1/d value is actually ignored. */
 
diff --git a/src/reflist.c b/src/reflist.c
index fc61a7e4..33a8d60e 100644
--- a/src/reflist.c
+++ b/src/reflist.c
@@ -78,6 +78,7 @@ struct _refldata {
 
 	/* Phase */
 	double phase;
+	int have_phase;
 
 	/* Redundancy */
 	int redundancy;
@@ -451,12 +452,14 @@ double get_esd_intensity(const Reflection *refl)
 /**
  * get_phase:
  * @refl: A %Reflection
+ * @have_phase: Place to store a non-zero value if the phase is set, or NULL.
  *
  * Returns: the phase for this reflection.
  *
  **/
-double get_phase(const Reflection *refl)
+double get_phase(const Reflection *refl, int *have_phase)
 {
+	if ( have_phase != NULL ) *have_phase = refl->data.have_phase;
 	return refl->data.phase;
 }
 
@@ -631,6 +634,7 @@ void set_esd_intensity(Reflection *refl, double esd)
 void set_ph(Reflection *refl, double phase)
 {
 	refl->data.phase = phase;
+	refl->data.have_phase = 1;
 }
 
 
diff --git a/src/reflist.h b/src/reflist.h
index 65c8ef0b..6d64498a 100644
--- a/src/reflist.h
+++ b/src/reflist.h
@@ -73,7 +73,7 @@ extern int get_redundancy(const Reflection *refl);
 extern double get_temp1(const Reflection *refl);
 extern double get_temp2(const Reflection *refl);
 extern double get_esd_intensity(const Reflection *refl);
-extern double get_phase(const Reflection *refl);
+extern double get_phase(const Reflection *refl, int *have_phase);
 
 /* Set */
 extern void copy_data(Reflection *to, const Reflection *from);