- Added brute force indexing support to ubcalc

- Added calculation of UB from 3 reflections to ubcalc
- Added calculation of lattice constants from UB to ubcalc
- Some fixes in stdscan in order to make the scripted scan work

ubfour.h

@@ -3,8 +3,9 @@
  * 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.
+ * Implemented:
+ * - UB from cell cell constants and two reflections.
+ * - Brute force index search
  *
  * Mark Koennecke, march 2005
  */
@@ -19,7 +20,8 @@
  * error codes: also see cell.h
  */
 #define UBNOMEMORY -200
-
+#define INVALID_LAMBDA -201
+#define NOTRIGHTHANDED -202
 /**
  * a reflection data structure holding the indices h,k,l and
  * the magic four circle angles two_theta, om, chi and phi.
@@ -37,4 +39,38 @@ typedef struct{
  * @return The resulting UB matrix or NULL on errors
  */
 MATRIX calcUBFromCellAndReflections(lattice direct, reflection r1, reflection r2, int *errCode);
+/**
+ * calculate the UB matrix from three reflections. The three reflections must not be 
+ * coplanar and must reflect a right handed 
+ * @param r1 The first reflection
+ * @param r2 The second reflection
+ * @param r3 The third reflection.
+ * @param errCode a code indictang errors which happened.
+ * @return A UB matrix on success or NULL on errors. Then errcode will indicate
+ * the type of teh error.
+ */
+MATRIX calcUBFromThreeReflections(reflection r1, reflection r2, reflection r3,
+				  double lambda, int *errCode);
+/**
+ * a data structure holding an indexing suggestion
+ */
+typedef struct {
+  double h, k, l;                /* suggested index */
+  double t2obs, t2calc, t2diff;  /*  2 theta observed and calculated and the difference */
+}refIndex, *prefIndex;
+/**
+ * search for possible indexes matching the two theta value given. This is a brute force search
+ * @param direct The lattice constants of the crystal
+ * @param lambda The wavelength used
+ * @param two_theta The two theta value of the reflection 
+ * @param max_deviation maximum allowed diviation of calculated two thetas from tw-Theta given
+ * @param limit Index limit for the search
+ * @param index Preallocated array for storing index suggestions. The procedure will
+ * sort the entries in this array according to the difference in two theta
+ * @param maxIndex The number of entries allowed for index.
+ * @return The number of indexes in index or a negative error code when an error
+ * occurs.
+ */
+int searchIndex(lattice direct, double lambda, double two_theta, double max_deviation,
+		int limit, refIndex index[], int maxIndex);  
 #endif