Refs #11043. Renaming function, adding unit cell parameters

mantidproject · Mar 11, 2015 · 1428773 · 1428773
1 parent 4e79d47
commit 1428773
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Showing 3 changed files with 297 additions and 32 deletions.
diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/PawleyFunction.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/PawleyFunction.h
@@ -46,21 +46,21 @@ namespace CurveFitting {
   File change history is stored at: <https://github.com/mantidproject/mantid>
   Code Documentation is available at: <http://doxygen.mantidproject.org>
 */
-class DLLExport PawleyFunction : public API::IFunction1D,
-                                 public API::ParamFunction {
+class DLLExport PawleyParameterFunction : virtual public API::IFunction,
+                                          virtual public API::ParamFunction {
 public:
-  PawleyFunction();
-  virtual ~PawleyFunction() {}
+  PawleyParameterFunction();
+  virtual ~PawleyParameterFunction() {}
 
-  std::string name() const { return "PawleyFunction"; }
+  std::string name() const { return "PawleyParameterFunction"; }
 
   void setAttribute(const std::string &attName, const Attribute &attValue);
-  Geometry::PointGroup::CrystalSystem getCrystalSystem() const;
 
-  void function1D(double *out, const double *xValues, const size_t nData) const;
+  Geometry::PointGroup::CrystalSystem getCrystalSystem() const;
+  Geometry::UnitCell getUnitCellFromParameters() const;
 
-  void functionDeriv1D(API::Jacobian *out, const double *xValues,
-                       const size_t nData);
+  void function(const API::FunctionDomain &domain,
+                API::FunctionValues &values) const;
   void functionDeriv(const API::FunctionDomain &domain,
                      API::Jacobian &jacobian);
 
@@ -69,8 +69,10 @@ class DLLExport PawleyFunction : public API::IFunction1D,
 
   void setCrystalSystem(const std::string &crystalSystem);
 
+  void createCrystalSystemParameters(
+      Geometry::PointGroup::CrystalSystem crystalSystem);
+
   Geometry::PointGroup::CrystalSystem m_crystalSystem;
-  Geometry::UnitCell m_unitCell;
 };
 
 } // namespace CurveFitting

diff --git a/Code/Mantid/Framework/CurveFitting/src/PawleyFunction.cpp b/Code/Mantid/Framework/CurveFitting/src/PawleyFunction.cpp
@@ -7,46 +7,87 @@ namespace CurveFitting {
 using namespace API;
 using namespace Geometry;
 
-PawleyFunction::PawleyFunction()
-    : ParamFunction(), m_crystalSystem(PointGroup::Triclinic), m_unitCell() {}
+PawleyParameterFunction::PawleyParameterFunction()
+    : ParamFunction(), m_crystalSystem(PointGroup::Triclinic) {}
 
-void PawleyFunction::setAttribute(const std::string &attName,
-                                  const Attribute &attValue) {
+void PawleyParameterFunction::setAttribute(const std::string &attName,
+                                           const Attribute &attValue) {
   if (attName == "CrystalSystem") {
     setCrystalSystem(attValue.asString());
   }
 
   ParamFunction::setAttribute(attName, attValue);
 }
 
-PointGroup::CrystalSystem PawleyFunction::getCrystalSystem() const {
+PointGroup::CrystalSystem PawleyParameterFunction::getCrystalSystem() const {
   return m_crystalSystem;
 }
 
-void PawleyFunction::function1D(double *out, const double *xValues,
-                                const size_t nData) const {
-  UNUSED_ARG(out);
-  UNUSED_ARG(xValues);
-  UNUSED_ARG(nData);
+UnitCell PawleyParameterFunction::getUnitCellFromParameters() const {
+  switch (m_crystalSystem) {
+  case PointGroup::Cubic: {
+    double a = getParameter("a");
+    return UnitCell(a, a, a);
+  }
+  case PointGroup::Tetragonal: {
+    double a = getParameter("a");
+    return UnitCell(a, a, getParameter("c"));
+  }
+  case PointGroup::Hexagonal: {
+    double a = getParameter("a");
+    return UnitCell(a, a, getParameter("c"), 90, 90, 120);
+  }
+  case PointGroup::Trigonal: {
+    double a = getParameter("a");
+    double alpha = getParameter("Alpha");
+    return UnitCell(a, a, a, alpha, alpha, alpha);
+  }
+  case PointGroup::Orthorhombic: {
+    return UnitCell(getParameter("a"), getParameter("b"), getParameter("c"));
+  }
+  case PointGroup::Monoclinic: {
+    return UnitCell(getParameter("a"), getParameter("b"), getParameter("c"), 90,
+                    getParameter("Beta"), 90);
+  }
+  case PointGroup::Triclinic: {
+    return UnitCell(getParameter("a"), getParameter("b"), getParameter("c"),
+                    getParameter("Alpha"), getParameter("Beta"),
+                    getParameter("Gamma"));
+  }
+  }
+
+  return UnitCell();
 }
 
-void PawleyFunction::functionDeriv1D(Jacobian *out, const double *xValues,
-                                     const size_t nData) {
-  UNUSED_ARG(out);
-  UNUSED_ARG(xValues);
-  UNUSED_ARG(nData);
+void PawleyParameterFunction::function(const FunctionDomain &domain,
+                                       FunctionValues &values) const {
+  UNUSED_ARG(domain);
+  UNUSED_ARG(values);
 }
 
-void PawleyFunction::functionDeriv(const FunctionDomain &domain,
-                                   Jacobian &jacobian) {
-  calNumericalDeriv(domain, jacobian);
+void PawleyParameterFunction::functionDeriv(const FunctionDomain &domain,
+                                            Jacobian &jacobian) {
+  UNUSED_ARG(domain)
+  UNUSED_ARG(jacobian);
 }
 
-void PawleyFunction::init() {
+void PawleyParameterFunction::init() {
   declareAttribute("CrystalSystem", IFunction::Attribute("Triclinic"));
+  declareAttribute("ProfileFunction", IFunction::Attribute("Gaussian"));
+
+  declareParameter("a", 1.0);
+  declareParameter("b", 1.0);
+  declareParameter("c", 1.0);
+
+  declareParameter("Alpha", 90.0);
+  declareParameter("Beta", 90.0);
+  declareParameter("Gamma", 90.0);
+
+  declareParameter("ZeroShift", 0.0);
 }
 
-void PawleyFunction::setCrystalSystem(const std::string &crystalSystem) {
+void
+PawleyParameterFunction::setCrystalSystem(const std::string &crystalSystem) {
   std::string crystalSystemLC = boost::algorithm::to_lower_copy(crystalSystem);
 
   if (crystalSystemLC == "cubic") {
@@ -67,6 +108,56 @@ void PawleyFunction::setCrystalSystem(const std::string &crystalSystem) {
     throw std::invalid_argument("Not a valid crystal system: '" +
                                 crystalSystem + "'.");
   }
+
+  createCrystalSystemParameters(m_crystalSystem);
+}
+
+void PawleyParameterFunction::createCrystalSystemParameters(
+    PointGroup::CrystalSystem crystalSystem) {
+
+  clearAllParameters();
+  switch (crystalSystem) {
+  case PointGroup::Cubic:
+    declareParameter("a", 1.0);
+    break;
+
+  case PointGroup::Hexagonal:
+  case PointGroup::Tetragonal:
+    declareParameter("a", 1.0);
+    declareParameter("c", 1.0);
+    break;
+
+  case PointGroup::Orthorhombic:
+    declareParameter("a", 1.0);
+    declareParameter("b", 1.0);
+    declareParameter("c", 1.0);
+    break;
+
+  case PointGroup::Monoclinic:
+    declareParameter("a", 1.0);
+    declareParameter("b", 1.0);
+    declareParameter("c", 1.0);
+    declareParameter("Beta", 90.0);
+    break;
+
+  case PointGroup::Trigonal:
+    declareParameter("a", 1.0);
+    declareParameter("Alpha", 90.0);
+    break;
+
+  default:
+    // triclinic
+    declareParameter("a", 1.0);
+    declareParameter("b", 1.0);
+    declareParameter("c", 1.0);
+
+    declareParameter("Alpha", 90.0);
+    declareParameter("Beta", 90.0);
+    declareParameter("Gamma", 90.0);
+    break;
+  }
+
+  declareParameter("ZeroShift", 0.0);
 }
 
 } // namespace CurveFitting