Add new program: get_hkl, for generating ideal intensity lists

1 files changed, 78 insertions, 0 deletions

diff --git a/src/get_hkl.c b/src/get_hkl.c
new file mode 100644
index 00000000..907a47d4
--- /dev/null
+++ b/src/get_hkl.c
@@ -0,0 +1,78 @@
+/*
+ * get_hkl.c
+ *
+ * Small program to write out a list of h,k,l,I values given a structure
+ *
+ * (c) 2006-2009 Thomas White <thomas.white@desy.de>
+ *
+ * Part of CrystFEL - crystallography with a FEL
+ *
+ */
+
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <stdarg.h>
+#include <stdlib.h>
+#include <stdio.h>
+#include <string.h>
+#include <unistd.h>
+#include <getopt.h>
+
+#include "utils.h"
+#include "sfac.h"
+#include "reflections.h"
+
+
+static void show_help(const char *s)
+{
+	printf("Syntax: %s [options]\n\n", s);
+	printf(
+"Write idealised intensity lists.\n"
+"\n"
+"  -h, --help              Display this help message.\n");
+}
+
+
+int main(int argc, char *argv[])
+{
+	int c;
+	double *ref;
+	struct molecule *mol;
+
+	/* Long options */
+	const struct option longopts[] = {
+		{"help",               0, NULL,               'h'},
+		{0, 0, NULL, 0}
+	};
+
+	/* Short options */
+	while ((c = getopt_long(argc, argv, "hi:e:r", longopts, NULL)) != -1) {
+
+		switch (c) {
+		case 'h' : {
+			show_help(argv[0]);
+			return 0;
+		}
+
+		case 0 : {
+			break;
+		}
+
+		default : {
+			return 1;
+		}
+		}
+
+	}
+
+	mol = load_molecule();
+	get_reflections_cached(mol, eV_to_J(2.0e3));
+	ref = ideal_intensities(mol->reflections);
+	write_reflections("results/ideal-reflections.hkl", NULL, ref, 1,
+	                  mol->cell);
+
+	return 0;
+}