- Initial commit of a UB calculation setup for four circle

diffractometers

ubfour.c

@@ -0,0 +1,136 @@
+/**
+ * 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 
+ *
+ * Implemented:
+ * - UB from cell cell constants and two reflections.
+ *
+ * Mark Koennecke, March 2005
+ */
+#include "ubfour.h"
+#include <assert.h>
+#include "vector.h"
+#include "trigd.h"
+/*--------------------------------------------------------------------------------------*/
+static MATRIX calcUVectorFromAngles(reflection r){
+  MATRIX u;
+
+  u = makeVector();
+  if(u == NULL){
+    return NULL;
+  }
+  vectorSet(u,0,Cosd(r.om)*Cosd(r.chi)*Cosd(r.phi) - Sind(r.om)*Sind(r.phi));
+  vectorSet(u,1,Cosd(r.om)*Cosd(r.chi)*Sind(r.phi) + Sind(r.om)*Cosd(r.phi));
+  vectorSet(u,2,Cosd(r.om)*Sind(r.chi));
+  
+  return u;	    
+}
+/*--------------------------------------------------------------------------------------*/
+static MATRIX reflectionToHC(reflection r, MATRIX B){
+  MATRIX h = NULL, hc = NULL;
+
+  h = makeVector();
+  if(h == NULL){
+    return NULL;
+  }
+  vectorSet(h,0,r.h);
+  vectorSet(h,1,r.k);
+  vectorSet(h,2,r.l);
+
+  hc = mat_mul(B,h);
+  killVector(h);
+  return hc;
+}
+/*---------------------------------------------------------------------------------------*/
+MATRIX calcUBFromCellAndReflections(lattice direct, reflection r1, 
+				    reflection r2, int *errCode){
+  MATRIX B, HT, UT, U, UB, HTT  ;
+  MATRIX u1, u2, h1, h2;
+  double ud[3];
+  int status;
+
+  *errCode = 1;
+
+  /*
+    calculate the B matrix and the HT matrix
+  */
+  B = mat_creat(3,3,ZERO_MATRIX);
+  status = calculateBMatrix(direct,B);
+  if(status < 0){
+    *errCode = status;
+    return NULL;
+  }
+  h1 = reflectionToHC(r1,B);
+  h2 = reflectionToHC(r2,B);
+  if(h1 == NULL || h2 == NULL){
+    *errCode = UBNOMEMORY;
+    return NULL;
+  }
+  HT = matFromTwoVectors(h1,h2);
+  if(HT == NULL){
+    *errCode = UBNOMEMORY;
+    return NULL;
+  }
+
+  /*
+    calculate U vectors and UT matrix
+  */
+  u1 = calcUVectorFromAngles(r1);
+  u2 = calcUVectorFromAngles(r2);
+  if(u1 == NULL || u2 == NULL){
+    *errCode = UBNOMEMORY;
+    return NULL;
+  }
+  UT = matFromTwoVectors(u1,u2);
+  if(UT == NULL){
+    *errCode = UBNOMEMORY;
+    return NULL;
+  }
+
+  /*
+    debugging output
+  printf("B-matrix\n");
+  mat_dump(B);
+  printf("HT-matrix\n");
+  mat_dump(HT);
+  printf("UT-matrix\n");
+  mat_dump(UT);
+  */
+
+  /*
+    UT = U * HT
+  */
+  HTT = mat_tran(HT);
+  if(HTT == NULL){
+    *errCode = UBNOMEMORY;
+    return NULL;
+  }
+  U = mat_mul(UT,HTT);
+  if(U == NULL){
+    *errCode = UBNOMEMORY; 
+    return NULL;
+  }
+  UB = mat_mul(U,B);
+  if(UB == NULL){
+    *errCode = UBNOMEMORY;
+  }
+
+  /*
+    clean up
+  */
+  killVector(h1);
+  killVector(h2);
+  mat_free(HT);
+  mat_free(HTT);
+
+  killVector(u1);
+  killVector(u2);
+  mat_free(UT);  
+
+  mat_free(U);
+  mat_free(B);
+
+  return UB;
+}