- Initial commit of a UB calculation setup for four circle

diffractometers

cell.h

@@ -0,0 +1,46 @@
+/**
+ * this is a little library for performing crystallographic cell transformations
+ * for SICS. Some of the actual code was lifted from the Risoe program tascom.
+ *
+ * copyright: see file COPYRIGHT
+ *
+ * Mark Koennecke, March 2005
+ */
+#ifndef SICSCELL
+#define SICSCELL
+#include "matrix/matrix.h"
+
+/**
+ * error codes
+ */
+#define REC_NO_VOLUME -100
+
+/**
+ * lattice parameters: either reciprocal or direct
+ */
+  typedef struct {
+    double a,b,c;
+    double alpha, beta, gamma;
+  }lattice, *plattice;
+/**
+ * conversion from a direct lattice to the recipcrocal one.
+ * @param direct The input direct cell parameters.
+ * @param reciprocal The output reciprocal cell constants
+ * @return 0 on success, > 0 else
+ */ 
+  int directToReciprocalLattice(lattice direct, plattice reciprocal);
+/**
+ * conversion from a reciprocal  lattice to the directone.
+ * @param reciprocal  The input reciprocal  cell parameters.
+ * @param direct The output direct  cell constants
+ * @return 0 on success, > 0 else
+ */ 
+  int reciprocalToDirectLattice(lattice reciprocal, plattice direct);
+/**
+   * calculate a crystallographic B matrix from the cell constants
+   * @param direct The direct cell lattice to calculate B from
+   * @param B will be filled with the B matrix. MUST be 3x3
+   * @return 1 on success, an negative error code else
+   */
+int calculateBMatrix(lattice direct, MATRIX B);
+#endif