Refs #11551. Adding better unit cell access to ILatticeFunction

mantidproject · Apr 17, 2015 · c78b7a5 · c78b7a5
1 parent 511df42
commit c78b7a5
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Showing 4 changed files with 103 additions and 53 deletions.
diff --git a/Code/Mantid/Framework/API/inc/MantidAPI/ILatticeFunction.h b/Code/Mantid/Framework/API/inc/MantidAPI/ILatticeFunction.h
@@ -11,7 +11,9 @@ namespace API {
 
 /** ILatticeFunction
 
-  This abstract class defines the interface for a function that
+  This abstract class defines the interface for a function that calculates
+  values based on HKL-values and a lattice. Currently the only implementation
+  is CurveFitting::LatticeFunction.
 
     @author Michael Wedel, Paul Scherrer Institut - SINQ
     @date 15/04/2015
@@ -57,6 +59,11 @@ class MANTID_API_DLL ILatticeFunction : public FunctionParameterDecorator {
 
   /// Set the function parameters according to the supplied unit cell.
   virtual void setUnitCell(const std::string &unitCellString) = 0;
+  /// Overload to set unit cell directly from UnitCell object.
+  virtual void setUnitCell(const Geometry::UnitCell &unitCell) = 0;
+
+  /// Returns a unit cell object created from the function parameters
+  virtual Geometry::UnitCell getUnitCell() const = 0;
 };
 
 typedef boost::shared_ptr<ILatticeFunction> ILatticeFunction_sptr;

diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LatticeFunction.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LatticeFunction.h
@@ -53,6 +53,8 @@ class DLLExport LatticeFunction : public API::ILatticeFunction {
 
   void setCrystalSystem(const std::string &crystalSystem);
   void setUnitCell(const std::string &unitCellString);
+  void setUnitCell(const Geometry::UnitCell &unitCell);
+  Geometry::UnitCell getUnitCell() const;
 
 protected:
   void init();

diff --git a/Code/Mantid/Framework/CurveFitting/src/LatticeFunction.cpp b/Code/Mantid/Framework/CurveFitting/src/LatticeFunction.cpp
@@ -41,6 +41,20 @@ void LatticeFunction::setUnitCell(const std::string &unitCellString) {
   m_cellParameters->setParametersFromUnitCell(strToUnitCell(unitCellString));
 }
 
+/// Sets the unit cell parameters from a UnitCell object.
+void LatticeFunction::setUnitCell(const UnitCell &unitCell) {
+  throwIfNoFunctionSet();
+
+  m_cellParameters->setParametersFromUnitCell(unitCell);
+}
+
+/// Returns a UnitCell object constructed from the function parameters.
+UnitCell LatticeFunction::getUnitCell() const {
+  throwIfNoFunctionSet();
+
+  return m_cellParameters->getUnitCellFromParameters();
+}
+
 /// Sets the decorated function to expose parameters
 void LatticeFunction::init() {
   setDecoratedFunction("PawleyParameterFunction");

diff --git a/Code/Mantid/Framework/CurveFitting/test/LatticeFunctionTest.h b/Code/Mantid/Framework/CurveFitting/test/LatticeFunctionTest.h
@@ -8,9 +8,12 @@
 #include "MantidAPI/FunctionFactory.h"
 #include "MantidAPI/LatticeDomain.h"
 #include "MantidAPI/TableRow.h"
+#include "MantidGeometry/Crystal/UnitCell.h"
 
 using Mantid::CurveFitting::LatticeFunction;
 using Mantid::Kernel::V3D;
+using Mantid::Geometry::UnitCell;
+using Mantid::Geometry::unitCellToStr;
 
 using namespace Mantid::API;
 
@@ -47,7 +50,7 @@ class LatticeFunctionTest : public CxxTest::TestSuite {
      */
   }
 
-  void testSetUnitCell() {
+  void testSetUnitCellString() {
     LatticeFunction fn;
     fn.initialize();
 
@@ -68,61 +71,85 @@ class LatticeFunctionTest : public CxxTest::TestSuite {
     TS_ASSERT_EQUALS(fn.getParameter("Gamma"), 90.0);
   }
 
+  void testSetUnitCellUnitCell() {
+    LatticeFunction fn;
+    fn.initialize();
+
+    TS_ASSERT_THROWS_NOTHING(fn.setUnitCell(UnitCell(1, 2, 3, 90, 100, 110)));
+    TS_ASSERT_EQUALS(fn.getParameter("a"), 1.0);
+    TS_ASSERT_EQUALS(fn.getParameter("b"), 2.0);
+    TS_ASSERT_EQUALS(fn.getParameter("c"), 3.0);
+    TS_ASSERT_EQUALS(fn.getParameter("Alpha"), 90.0);
+    TS_ASSERT_EQUALS(fn.getParameter("Beta"), 100.0);
+    TS_ASSERT_EQUALS(fn.getParameter("Gamma"), 110.0);
+  }
+
+  void testGetUnitCell() {
+    LatticeFunction fn;
+    fn.initialize();
+
+    UnitCell cell(1, 2, 3, 90, 100, 110);
+    TS_ASSERT_THROWS_NOTHING(fn.setUnitCell(cell));
+
+    TS_ASSERT_EQUALS(unitCellToStr(fn.getUnitCell()), unitCellToStr(cell));
+  }
+
   void testFunctionValues() {
-      LatticeFunction fn;
-      fn.initialize();
-
-      // Al2O3, from PoldiCreatePeaksFromCell system test.
-      fn.setCrystalSystem("Hexagonal");
-      fn.setParameter("a", 4.7605);
-      fn.setParameter("c", 12.9956);
-
-      std::vector<V3D> hkls;
-      hkls.push_back(V3D(1, 0, -2));
-      hkls.push_back(V3D(1, 0, 4));
-      hkls.push_back(V3D(0, 0, 6));
-      hkls.push_back(V3D(5, -2, -5));
-
-      LatticeDomain domain(hkls);
-      FunctionValues values(domain);
-
-      // Calculate d-values
-      TS_ASSERT_THROWS_NOTHING(fn.function(domain, values));
-
-      // Check values.
-      TS_ASSERT_DELTA(values[0], 3.481144, 1e-6);
-      TS_ASSERT_DELTA(values[1], 2.551773, 1e-6);
-      TS_ASSERT_DELTA(values[2], 2.165933, 1e-6);
-      TS_ASSERT_DELTA(values[3], 0.88880, 1e-5);
+    LatticeFunction fn;
+    fn.initialize();
+
+    // Al2O3, from PoldiCreatePeaksFromCell system test.
+    fn.setCrystalSystem("Hexagonal");
+    fn.setParameter("a", 4.7605);
+    fn.setParameter("c", 12.9956);
+
+    std::vector<V3D> hkls;
+    hkls.push_back(V3D(1, 0, -2));
+    hkls.push_back(V3D(1, 0, 4));
+    hkls.push_back(V3D(0, 0, 6));
+    hkls.push_back(V3D(5, -2, -5));
+
+    LatticeDomain domain(hkls);
+    FunctionValues values(domain);
+
+    // Calculate d-values
+    TS_ASSERT_THROWS_NOTHING(fn.function(domain, values));
+
+    // Check values.
+    TS_ASSERT_DELTA(values[0], 3.481144, 1e-6);
+    TS_ASSERT_DELTA(values[1], 2.551773, 1e-6);
+    TS_ASSERT_DELTA(values[2], 2.165933, 1e-6);
+    TS_ASSERT_DELTA(values[3], 0.88880, 1e-5);
   }
 
   void testFitExampleTable() {
-      // Fit Silicon lattice with three peaks.
-      ITableWorkspace_sptr table = WorkspaceFactory::Instance().createTable();
-      table->addColumn("V3D", "HKL");
-      table->addColumn("double", "d");
-
-      TableRow newRow = table->appendRow();
-      newRow << V3D(1, 1, 1) << 3.135702;
-      newRow = table->appendRow();
-      newRow << V3D(2, 2, 0) << 1.920217;
-      newRow = table->appendRow();
-      newRow << V3D(3, 1, 1) << 1.637567;
-
-      IFunction_sptr fn = FunctionFactory::Instance().createFunction("LatticeFunction");
-      fn->setAttributeValue("CrystalSystem", "Cubic");
-      fn->addTies("ZeroShift=0.0");
-      fn->setParameter("a", 5);
-
-      IAlgorithm_sptr fit = AlgorithmManager::Instance().create("Fit");
-      fit->setProperty("Function", fn);
-      fit->setProperty("InputWorkspace", table);
-      fit->setProperty("CostFunction", "Unweighted least squares");
-      fit->setProperty("CreateOutput", true);
-      fit->execute();
-
-      TS_ASSERT_DELTA(fn->getParameter("a"), 5.4311946, 1e-6);
-      TS_ASSERT_LESS_THAN(fn->getError(0), 1e-6);
+    // Fit Silicon lattice with three peaks.
+    ITableWorkspace_sptr table = WorkspaceFactory::Instance().createTable();
+    table->addColumn("V3D", "HKL");
+    table->addColumn("double", "d");
+
+    TableRow newRow = table->appendRow();
+    newRow << V3D(1, 1, 1) << 3.135702;
+    newRow = table->appendRow();
+    newRow << V3D(2, 2, 0) << 1.920217;
+    newRow = table->appendRow();
+    newRow << V3D(3, 1, 1) << 1.637567;
+
+    IFunction_sptr fn =
+        FunctionFactory::Instance().createFunction("LatticeFunction");
+    fn->setAttributeValue("CrystalSystem", "Cubic");
+    fn->addTies("ZeroShift=0.0");
+    fn->setParameter("a", 5);
+
+    IAlgorithm_sptr fit = AlgorithmManager::Instance().create("Fit");
+    fit->setProperty("Function", fn);
+    fit->setProperty("InputWorkspace", table);
+    fit->setProperty("CostFunction", "Unweighted least squares");
+    fit->setProperty("CreateOutput", true);
+    fit->execute();
+
+    TS_ASSERT_DELTA(fn->getParameter("a"), 5.4311946, 1e-6);
+    TS_ASSERT_LESS_THAN(fn->getError(0), 1e-6);
   }
 };