process_hkl: don't write output in results/, improve error message, output ZA with --no-analyse --zone-axis

2 files changed, 12 insertions, 3 deletions

diff --git a/src/process_hkl.c b/src/process_hkl.c
index abb4422f..d110695b 100644
--- a/src/process_hkl.c
+++ b/src/process_hkl.c
@@ -161,13 +161,13 @@ static void process_reflections(double *ref, double *trueref,
 	if ( do_rvsq ) {
 		/* Record graph of R against q for this N */
 		char name[64];
-		snprintf(name, 63, "results/R_vs_q-%u.dat", n_patterns);
+		snprintf(name, 63, "R_vs_q-%u.dat", n_patterns);
 		write_RvsQ(name, ref, trueref, counts, scale, cell);
 	}
 
 	if ( do_zoneaxis ) {
 		char name[64];
-		snprintf(name, 63, "results/ZA-%u.dat", n_patterns);
+		snprintf(name, 63, "ZA-%u.dat", n_patterns);
 		write_reflections(name, counts, ref, 1, cell);
 	}
 
@@ -342,6 +342,14 @@ int main(int argc, char *argv[])
 		write_reflections(output, counts, ref, 0, cell);
 	}
 
+	if ( config_zoneaxis ) {
+		char name[64];
+		UnitCell *cell = NULL;
+		if ( mol != NULL ) cell = mol->cell;
+		snprintf(name, 63, "ZA-%u.dat", n_patterns);
+		write_reflections(name, counts, ref, 1, cell);
+	}
+
 	STATUS("There were %u patterns.\n", n_patterns);
 
 	return 0;
diff --git a/src/reflections.c b/src/reflections.c
index 93cecca9..6c26150d 100644
--- a/src/reflections.c
+++ b/src/reflections.c
@@ -34,7 +34,7 @@ void write_reflections(const char *filename, unsigned int *counts,
 	}
 
 	if ( fh == NULL ) {
-		ERROR("Couldn't open output file!\n");
+		ERROR("Couldn't open output file '%s'.\n", filename);
 		return;
 	}
 
@@ -45,6 +45,7 @@ void write_reflections(const char *filename, unsigned int *counts,
 		fprintf(fh, "a %5.3f nm\n", a*1e9);
 		fprintf(fh, "b %5.3f nm\n", b*1e9);
 		fprintf(fh, "angle %5.3f deg\n", rad2deg(gamma));
+		fprintf(fh, "scale 10\n");
 	}
 
 	for ( h=-INDMAX; h<INDMAX; h++ ) {