- Initial commit of a UB calculation setup for four circle

diffractometers

ubfour.h

@@ -0,0 +1,40 @@
+/**
+ * This is a library for calculating UB matrices for four circle diffraction.
+ * The algorithm and setting definitions is from:
+ *            Busing & Levy, Acta Cryst. (1967), 22, 457ff 
+ *
+ * This initial version only supports the calculation of the UB matrix from
+ * cell constants and two reflections.
+ *
+ * Mark Koennecke, march 2005
+ */
+#ifndef SICSUBFOUR
+#define SICSUBFOUR
+
+#include <stdio.h>
+#include "matrix/matrix.h"
+#include "cell.h"
+
+/**
+ * error codes: also see cell.h
+ */
+#define UBNOMEMORY -200
+
+/**
+ * a reflection data structure holding the indices h,k,l and
+ * the magic four circle angles two_theta, om, chi and phi.
+ */
+typedef struct{
+  double h,k,l;
+  double s2t,om,chi,phi;
+}reflection;
+/**
+ * calculate a UB matrix from cell constants and two reflections
+ * @param direct The direct cell constants
+ * @param r1 The first reflection.
+ * @param r2 The second reflection.
+ * @param errCode an error indicator if things go wrong.
+ * @return The resulting UB matrix or NULL on errors
+ */
+MATRIX calcUBFromCellAndReflections(lattice direct, reflection r1, reflection r2, int *errCode);
+#endif