Refs #6550 Rest of the files

mantidproject · Feb 11, 2013 · 422d71e · 422d71e
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diff --git a/Code/Mantid/Framework/Crystal/inc/MantidCrystal/IndexOptimizePeaks.h b/Code/Mantid/Framework/Crystal/inc/MantidCrystal/IndexOptimizePeaks.h
@@ -0,0 +1,79 @@
+/*
+ * IndexOptimizePeaks.h
+ *
+ *  Created on: Jan 26, 2013
+ *      Author: ruth
+ */
+
+#ifndef INDEXOPTIMIZEPEAKS_H_
+#define INDEXOPTIMIZEPEAKS_H_
+
+#include "MantidKernel/System.h"
+#include "MantidAPI/Algorithm.h"
+
+namespace Mantid
+{
+namespace Crystal
+{
+
+  /** IndexOptimizePeaks
+
+    Description:
+        This algorithm basically indexes peaks with the crystal orientation matrix stored in the peaks workspace.
+        The optimization is on the goniometer settings for the runs in the peaks workspace and also the sample
+        orientation .
+
+    Copyright &copy; 2012 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
+
+    This file is part of Mantid.
+
+    Mantid is free software; you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation; either version 3 of the License, or
+    (at your option) any later version.
+
+    Mantid is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+    File change history is stored at: <https://github.com/mantidproject/mantid>
+    Code Documentation is available at: <http://doxygen.mantidproject.org>
+  */
+  class DLLExport IndexOptimizePeaks  : public API::Algorithm
+   {
+   public:
+    IndexOptimizePeaks();
+     virtual ~IndexOptimizePeaks();
+
+     virtual const std::string name() const
+       {
+        return "IndexOptimizePeaks";
+       };
+
+     virtual  int version() const
+     {
+       return 1;
+     };
+
+     const std::string category() const
+     { return "Crystal";
+     };
+
+   private:
+
+     void initDocs();
+
+     void init();
+
+     void exec();
+
+     static Kernel::Logger& g_log ;
+   };
+}
+}
+
+#endif /* INDEXOPTIMIZEPEAKS_H_ */
diff --git a/Code/Mantid/Framework/Crystal/inc/MantidCrystal/PeakhklErrors.h b/Code/Mantid/Framework/Crystal/inc/MantidCrystal/PeakhklErrors.h
@@ -0,0 +1,178 @@
+/*
+ * PeakhklErrors.h
+ *
+ *  Created on: Jan 26, 2013
+ *      Author: ruth
+ */
+
+#ifndef PEAKHKLERRORS_H_
+#define PEAKHKLERRORS_H_
+#include "MantidKernel/System.h"
+
+#include "MantidAPI/IFunction.h"
+#include "MantidGeometry/Instrument.h"
+#include "MantidAPI/ParamFunction.h"
+#include "MantidAPI/IFunction1D.h"
+#include "MantidDataObjects/PeaksWorkspace.h"
+#include "MantidAPI/IFunction.h"
+#include "MantidGeometry/Crystal/OrientedLattice.h"
+using Mantid::API::IFunction;
+using Mantid::Geometry::Instrument;
+using Mantid::DataObjects::PeaksWorkspace_sptr;
+
+namespace Mantid
+{
+  namespace Crystal
+  {
+
+    /** IndexOptimizePeaks
+
+     Description:
+     This algorithm basically indexes peaks with the crystal orientation matrix stored in the peaks workspace.
+     The optimization is on the goniometer settings for the runs in the peaks workspace and also the sample
+     orientation is optimized.
+
+     Copyright &copy; 2012 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
+
+     This file is part of Mantid.
+
+     Mantid is free software; you can redistribute it and/or modify
+     it under the terms of the GNU General Public License as published by
+     the Free Software Foundation; either version 3 of the License, or
+     (at your option) any later version.
+
+     Mantid is distributed in the hope that it will be useful,
+     but WITHOUT ANY WARRANTY; without even the implied warranty of
+     MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+     GNU General Public License for more details.
+
+     You should have received a copy of the GNU General Public License
+     along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+     File change history is stored at: <https://github.com/mantidproject/mantid>
+     Code Documentation is available at: <http://doxygen.mantidproject.org>
+     */
+    class DLLExport PeakhklErrors: public API::ParamFunction, public API::IFunction1D
+    {
+    public:
+      PeakhklErrors();
+      virtual ~PeakhklErrors();
+
+      std::string name() const
+      {
+        return std::string("PeakhklErrors");
+      }
+      ;
+
+      virtual int version() const
+      {
+        return 1;
+      }
+      ;
+
+      const std::string category() const
+      {
+        return "Calibration";
+      }
+      ;
+
+      void function1D(double *out, const double *xValues, const size_t nData) const;
+
+      void functionDeriv1D(API::Jacobian* out, const double *xValues, const size_t nData);
+
+      void init();
+
+      static void  cLone( boost::shared_ptr< Geometry::ParameterMap> &pmap,
+                         boost::shared_ptr< const Geometry::IComponent> component ,
+                         boost::shared_ptr<const Geometry::ParameterMap> &pmapSv );
+
+      size_t nAttributes() const
+      {
+        return (size_t) 2;
+      }
+
+      boost::shared_ptr<Geometry::Instrument>
+          getNewInstrument(DataObjects::PeaksWorkspace_sptr Peaks) const;
+
+      std::vector<std::string> getAttributeNames() const
+      {
+        std::vector<std::string> Res;
+        Res.push_back("OptRuns");
+        Res.push_back("PeakWorkspaceName");
+        return Res;
+      }
+
+      IFunction::Attribute getAttribute(const std::string &attName) const
+      {
+        if (attName == "OptRuns")
+          return IFunction::Attribute(OptRuns);
+
+        if (attName == "PeakWorkspaceName")
+          return IFunction::Attribute(PeakWorkspaceName);
+
+        throw std::invalid_argument("Not a valid attribute name");
+      }
+
+      void setAttribute(const std::string &attName, const IFunction::Attribute & value)
+      {
+        if (attName == "OptRuns")
+        {
+          OptRuns = value.asString();
+
+          if (OptRuns.size() < 1)
+            return;
+
+          if (OptRuns.at(0) != '/')
+            OptRuns = "/" + OptRuns;
+
+          if (OptRuns.at(OptRuns.size() - 1) != '/')
+            OptRuns += "/";
+
+          if( initMode == 1 )
+          {
+            setUpOptRuns();
+            initMode=2;
+          }else if( initMode == 2)//Woops cannot do twice
+            throw std::invalid_argument( "OptRuns can only be set once");
+
+          return;
+
+        }
+
+        if (attName == "PeakWorkspaceName")
+        {
+          PeakWorkspaceName = value.asString();
+          return;
+        }
+
+        throw std::invalid_argument("Not a valid attribute name");
+      }
+
+      bool hasAttribute(const std::string &attName) const
+      {
+        if (attName == "OptRuns")
+          return true;
+
+        if (attName == "PeakWorkspaceName")
+          return true;
+
+        return false;
+      }
+
+    private:
+
+      std::string OptRuns;
+
+      std::string PeakWorkspaceName;
+
+      int initMode;//0 not invoked, 1 invoked but no OptRuns , 2 invoked and OptRuns setup
+
+      void setUpOptRuns();
+
+      static Kernel::Logger& g_log ;
+
+    };
+  }
+}
+
+#endif /* PEAKHKLERRORS_H_ */