Refs #14072 fix tests for b unique only

Framework/Crystal/src/OptimizeLatticeForCellType.cpp

@@ -43,7 +43,7 @@ void OptimizeLatticeForCellType::init() {
   cellTypes.push_back(ReducedCell::TETRAGONAL());
   cellTypes.push_back(ReducedCell::ORTHORHOMBIC());
   cellTypes.push_back(ReducedCell::HEXAGONAL());
-  cellTypes.push_back(ReducedCell::RHOMBOHEDRAL());
+  cellTypes.push_back("Trigonal"); // was RHOMBOHEDRAL
   cellTypes.push_back(ReducedCell::MONOCLINIC());
   cellTypes.push_back(ReducedCell::TRICLINIC());
   declareProperty("CellType", cellTypes[0],
@@ -149,7 +149,29 @@ void OptimizeLatticeForCellType::exec() {
 
     std::vector<double> sigabc = outParams(cell_type, 2, ParamTable);
 
+    IAlgorithm_sptr ub_alg;
+    try {
+      ub_alg =
+          createChildAlgorithm("FindUBUsingLatticeParameters", -1, -1, false);
+    }
+    catch (Exception::NotFoundError &) {
+      g_log.error("Can't locate FindUBUsingLatticeParameters algorithm");
+      throw;
+    }
+
+    ub_alg->setProperty("PeaksWorkspace", peakWS);
+    ub_alg->setProperty("a", Params[0]);
+    ub_alg->setProperty("b", Params[1]);
+    ub_alg->setProperty("c", Params[2]);
+    ub_alg->setProperty("alpha", Params[3]);
+    ub_alg->setProperty("beta", Params[4]);
+    ub_alg->setProperty("gamma", Params[5]);
+    ub_alg->setProperty("NumInitial", 15);
+    ub_alg->setProperty("Tolerance", tolerance);
+    ub_alg->executeAsChildAlg();
+    DblMatrix UBnew = peakWS->mutableSample().getOrientedLattice().getUB();
     OrientedLattice o_lattice;
+    o_lattice.setUB(UBnew);
     o_lattice.set(Params[0], Params[1], Params[2], Params[3], Params[4],
                   Params[5]);
     o_lattice.setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
@@ -222,7 +244,7 @@ std::string OptimizeLatticeForCellType::inParams(std::string cell_type,
     fun_str << ",a=" << lat[0];
     fun_str << ",b=" << lat[1];
     fun_str << ",c=" << lat[2];
-  } else if (cell_type == ReducedCell::RHOMBOHEDRAL()) {
+  } else if (cell_type == "Trigonal") {
     fun_str << ",a=" << lat[0];
     fun_str << ",Alpha=" << lat[3];
   } else if (cell_type == ReducedCell::HEXAGONAL()) {
@@ -284,7 +306,7 @@ OptimizeLatticeForCellType::outParams(std::string cell_type, int icol,
     lattice_parameters[3] = 90;
     lattice_parameters[4] = 90;
     lattice_parameters[5] = 90;
-  } else if (cell_type == ReducedCell::RHOMBOHEDRAL()) {
+  } else if (cell_type == "Trigonal") {
     lattice_parameters[0] = ParamTable->Double(0, icol);
     lattice_parameters[1] = ParamTable->Double(0, icol);
     lattice_parameters[2] = ParamTable->Double(0, icol);

Framework/Crystal/test/OptimizeLatticeForCellTypeTest.h

@@ -68,8 +68,8 @@ public:
     // Check that the UB matrix is the same as in TOPAZ_3007.mat
     OrientedLattice latt = ws->mutableSample().getOrientedLattice();
 
-    double correct_UB[] = { -0.0477, 0.0413, -0.0005, -0.0055, -0.0090,
-                            0.1250,  0.0610, 0.0314,  0.0110 };
+    double correct_UB[] = { 0.0454,  0.0406,  0.0122, -0.0014, -0.0031,
+                            -0.1165, -0.0574, 0.0322, -0.0273 };
 
     std::vector<double> UB_calculated = latt.getUB().getVector();
 

docs/source/algorithms/OptimizeLatticeForCellType-v1.rst

@@ -31,7 +31,7 @@ Usage
     FindUBUsingFFT(ws,MinD=8.0,MaxD=13.0)
     print "Before Optimization:"
     print ws.sample().getOrientedLattice().getUB()
-    OptimizeLatticeForCellType(ws,CellType="Monoclinic ( a unique )")
+    OptimizeLatticeForCellType(ws,CellType="Monoclinic")
     print "\nAfter Optimization:"
     print ws.sample().getOrientedLattice().getUB()
 
@@ -46,9 +46,9 @@ Output:
      [-0.02737294 -0.08973552 -0.02525994]]
 
     After Optimization:
-    [[-0.04772517  0.04134355 -0.00058175]
-     [-0.0055954  -0.00905383  0.12507404]
-     [ 0.06103109  0.03149982  0.01101201]]
+    [[ 0.04542062  0.04061954  0.01223576]
+     [-0.00140377 -0.00318446 -0.11654506]
+     [-0.05749773  0.03223779 -0.02737294]]
 
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