WIP on new stream format in process_hkl

1 files changed, 72 insertions, 0 deletions

diff --git a/src/reflist-utils.c b/src/reflist-utils.c
new file mode 100644
index 00000000..33d373b8
--- /dev/null
+++ b/src/reflist-utils.c
@@ -0,0 +1,72 @@
+/*
+ * reflist-utils.c
+ *
+ * Utilities to complement the core reflist.c
+ *
+ * (c) 2006-2011 Thomas White <taw@physics.org>
+ *
+ * Part of CrystFEL - crystallography with a FEL
+ *
+ */
+
+
+#include <stdio.h>
+
+
+#include "reflist.h"
+#include "cell.h"
+
+
+void write_reflections_to_file(FILE *fh, RefList *list, UnitCell *cell)
+{
+	Reflection *refl;
+	RefListIterator *iter;
+
+	fprintf(fh, "  h   k   l          I    phase   sigma(I) "
+		     " 1/d(nm^-1)  counts  fs/px  ss/px\n");
+
+	for ( refl = first_refl(list, &iter);
+	      refl != NULL;
+	      refl = next_refl(refl, iter) ) {
+
+		signed int h, k, l;
+		double intensity, esd_i, s;
+		double fs, ss;
+
+		get_indices(refl, &h, &k, &l);
+		get_detector_pos(refl, &fs, &ss);
+		intensity = get_intensity(refl);
+		esd_i = 0.0; /* FIXME! */
+		s = 0.0; /* FIXME! */
+
+		/* h, k, l, I, sigma(I), s */
+		fprintf(fh,
+		       "%3i %3i %3i %10.2f %s %10.2f  %10.2f %7i %6.1f %6.1f\n",
+		       h, k, l, intensity, "       -", esd_i, s/1.0e9, 1,
+		       fs, ss);
+
+	}
+}
+
+
+int write_reflist(const char *filename, RefList *list, UnitCell *cell)
+{
+	FILE *fh;
+
+	if ( filename == NULL ) {
+		fh = stdout;
+	} else {
+		fh = fopen(filename, "w");
+	}
+
+	if ( fh == NULL ) {
+		ERROR("Couldn't open output file '%s'.\n", filename);
+		return 1;
+	}
+
+	write_reflections_to_file(fh, list, cell);
+
+	fclose(fh);
+
+	return 0;
+}