PeaksWorkspace.cpp 22.4 KB
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#include "MantidAPI/AlgorithmFactory.h"
#include "MantidAPI/Column.h"
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#include "MantidAPI/ColumnFactory.h"
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#include "MantidAPI/MatrixWorkspace.h"
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#include "MantidNexusCPP/NeXusFile.hpp"
#include "MantidNexusCPP/NeXusException.hpp"
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#include "MantidAPI/WorkspaceFactory.h"
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#include "MantidAPI/WorkspaceProperty.h"
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#include "MantidDataObjects/PeaksWorkspace.h"
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#include "MantidDataObjects/TableColumn.h"
#include "MantidDataObjects/TableWorkspace.h"
#include "MantidDataObjects/Peak.h"
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#include "MantidKernel/Quat.h"
#include "MantidKernel/V3D.h"
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#include "MantidKernel/DateAndTime.h"
#include "MantidKernel/Logger.h"
#include "MantidKernel/PhysicalConstants.h"
#include "MantidKernel/Unit.h"
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#include <algorithm>
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#include <boost/shared_ptr.hpp>
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#include <exception>
#include <fstream>
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#include <iostream>
#include <math.h>
#include <ostream>
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#include <stdio.h>
#include <stdlib.h>
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#include <string>

using namespace Mantid::API;
using namespace Mantid::Kernel;
using namespace Mantid::Geometry;
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namespace Mantid
{
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  namespace DataObjects
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  {
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    /// Register the workspace as a type
    DECLARE_WORKSPACE(PeaksWorkspace);
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//  Kernel::Logger& PeaksWorkspace::g_log = Kernel::Logger::get("PeaksWorkspace");
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//---------------------------------------------------------------------------------------------
    /** Constructor. Create a table with all the required columns.
     *
     * @return PeaksWorkspace object
     */
    PeaksWorkspace::PeaksWorkspace() :
        IPeaksWorkspace()
    {
      initColumns();
    }
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    //---------------------------------------------------------------------------------------------
    /** Virtual constructor. Clone method to duplicate the peaks workspace.
     *
     * @return PeaksWorkspace object
     */
    PeaksWorkspace* PeaksWorkspace::clone() const
    {
      //Deep copy via copy construtor.
      return new PeaksWorkspace(*this);
    }
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    //---------------------------------------------------------------------------------------------
    /** Copy constructor
     *
     * @param other :: other PeaksWorkspace to copy from
     * @return
     */
    PeaksWorkspace::PeaksWorkspace(const PeaksWorkspace & other) :
        IPeaksWorkspace(other), peaks(other.peaks)
    {
      initColumns();
    }
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    //---------------------------------------------------------------------------------------------
    /** Clone a shared pointer
     *
     * @return copy of the peaksworkspace
     */
    boost::shared_ptr<PeaksWorkspace> PeaksWorkspace::clone()
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    {
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      // Copy construct and return
      return boost::shared_ptr<PeaksWorkspace>(new PeaksWorkspace(*this));
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    }

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    //=====================================================================================
    //=====================================================================================
    /** Comparator class for sorting peaks by one or more criteria
     */
    class PeakComparator: public std::binary_function<Peak, Peak, bool>
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    {
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    public:
      std::vector<std::pair<std::string, bool> > & criteria;

      /** Constructor for the comparator for sorting peaks
       * @param criteria : a vector with a list of pairs: column name, bool;
       *        where bool = true for ascending, false for descending sort.
       */
      PeakComparator(std::vector<std::pair<std::string, bool> > & criteria) :
          criteria(criteria)
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      {
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      }

      /** Compare two peaks using the stored criteria */
      inline bool operator()(const Peak& a, const Peak& b)
      {
        for (size_t i = 0; i < criteria.size(); i++)
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        {
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          std::string & col = criteria[i].first;
          bool ascending = criteria[i].second;
          bool lessThan = false;
          if (col == "BankName")
          {
            // If this criterion is equal, move on to the next one
            std::string valA = a.getBankName();
            std::string valB = b.getBankName();
            // Move on to lesser criterion if equal
            if (valA == valB)
              continue;
            lessThan = (valA < valB);
          }
          else
          {
            // General double comparison
            double valA = a.getValueByColName(col);
            double valB = b.getValueByColName(col);
            // Move on to lesser criterion if equal
            if (valA == valB)
              continue;
            lessThan = (valA < valB);
          }
          // Flip the sign of comparison if descending.
          if (ascending)
            return lessThan;
          else
            return !lessThan;

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        }
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        // If you reach here, all criteria were ==; so not <, so return false
        return false;
      }
    };

    //---------------------------------------------------------------------------------------------
    /** Sort the peaks by one or more criteria
     *
     * @param criteria : a vector with a list of pairs: column name, bool;
     *        where bool = true for ascending, false for descending sort.
     *        The peaks are sorted by the first criterion first, then the 2nd if equal, etc.
     */
    void PeaksWorkspace::sort(std::vector<std::pair<std::string, bool> > & criteria)
    {
      PeakComparator comparator(criteria);
      std::stable_sort(peaks.begin(), peaks.end(), comparator);
    }

    //---------------------------------------------------------------------------------------------
    /** @return the number of peaks
     */
    int PeaksWorkspace::getNumberPeaks() const
    {
      return int(peaks.size());
    }
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    //---------------------------------------------------------------------------------------------
    /** Removes the indicated peak
     * @param peakNum  the peak to remove. peakNum starts at 0
     */
    void PeaksWorkspace::removePeak(const int peakNum)
    {
      if (peakNum >= static_cast<int>(peaks.size()) || peakNum < 0)
      {
        throw std::invalid_argument("PeaksWorkspace::removePeak(): peakNum is out of range.");
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      }
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      peaks.erase(peaks.begin() + peakNum);
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    }

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    //---------------------------------------------------------------------------------------------
    /** Add a peak to the list
     * @param ipeak :: Peak object to add (copy) into this.
     */
    void PeaksWorkspace::addPeak(const API::IPeak& ipeak)
    {
      if (dynamic_cast<const Peak*>(&ipeak))
      {
        peaks.push_back((const Peak&) ipeak);
      }
      else
      {
        peaks.push_back(Peak(ipeak));
      }
    }
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    //---------------------------------------------------------------------------------------------
    /** Return a reference to the Peak
     * @param peakNum :: index of the peak to get.
     * @return a reference to a Peak object.
     */
    API::IPeak & PeaksWorkspace::getPeak(const int peakNum)
    {
      if (peakNum >= static_cast<int>(peaks.size()) || peakNum < 0)
      {
        throw std::invalid_argument("PeaksWorkspace::getPeak(): peakNum is out of range.");
      }
      return peaks[peakNum];
    }
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    //---------------------------------------------------------------------------------------------
    /** Return a const reference to the Peak
     * @param peakNum :: index of the peak to get.
     * @return a reference to a Peak object.
     */
    const API::IPeak & PeaksWorkspace::getPeak(const int peakNum) const
    {
      if (peakNum >= static_cast<int>(peaks.size()) || peakNum < 0)
      {
        throw std::invalid_argument("PeaksWorkspace::getPeak(): peakNum is out of range.");
      }
      return peaks[peakNum];
    }
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    //---------------------------------------------------------------------------------------------
    /** Creates an instance of a Peak BUT DOES NOT ADD IT TO THE WORKSPACE
     * @param QLabFrame :: Q of the center of the peak, in reciprocal space
     * @param detectorDistance :: distance between the sample and the detector.
     * @return a pointer to a new Peak object.
     */
    API::IPeak* PeaksWorkspace::createPeak(Kernel::V3D QLabFrame, double detectorDistance) const
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    {
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      return new Peak(this->getInstrument(), QLabFrame, detectorDistance);
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    }
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    //---------------------------------------------------------------------------------------------
    /** Return a reference to the Peaks vector */
    std::vector<Peak> & PeaksWorkspace::getPeaks()
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    {
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      return peaks;
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    }
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    /** Return a const reference to the Peaks vector */
    const std::vector<Peak> & PeaksWorkspace::getPeaks() const
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    {
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      return peaks;
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    }

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    /** Getter for the integration status.
     @return TRUE if it has been integrated using a peak integration algorithm.
     */
    bool PeaksWorkspace::hasIntegratedPeaks() const
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    {
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      bool ret = false;
      const std::string peaksIntegrated = "PeaksIntegrated";
      if (this->run().hasProperty(peaksIntegrated))
      {
        ret = bool(boost::lexical_cast<int>(this->run().getProperty(peaksIntegrated)->value()));
      }
      return ret;
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    }
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    //---------------------------------------------------------------------------------------------
    /// Return the memory used in bytes
    size_t PeaksWorkspace::getMemorySize() const
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    {
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      return getNumberPeaks() * sizeof(Peak);
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    }
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    //---------------------------------------------------------------------------------------------
    /**
     *  Creates a new TableWorkspace with detailing the contributing Detector IDs. The table
     *  will have 2 columns: Index &  DetectorID, where Index maps into the current index
     *  within the PeaksWorkspace of the peak
     */
    API::ITableWorkspace_sptr PeaksWorkspace::createDetectorTable() const
    {
      auto table = API::WorkspaceFactory::Instance().createTable("TableWorkspace");
      table->addColumn("int", "Index");
      table->addColumn("int", "DetectorID");
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      const int npeaks(static_cast<int>(this->rowCount()));
      int nrows(0);
      for (int i = 0; i < npeaks; ++i)
      {
        const Peak & peak = this->peaks[i];
        auto detIDs = peak.getContributingDetIDs();
        auto itEnd = detIDs.end();
        for (auto it = detIDs.begin(); it != itEnd; ++it)
        {
          table->appendRow();
          table->cell<int>(nrows, 0) = i;
          table->cell<int>(nrows, 1) = *it;
          ++nrows;
        }
      }
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      return table;
    }
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    //---------------------------------------------------------------------------------------------
    /** Destructor */
    PeaksWorkspace::~PeaksWorkspace()
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    {
    }
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    //---------------------------------------------------------------------------------------------
    /** Initialize all columns */
    void PeaksWorkspace::initColumns()
    {
      // Note: The column types are controlled in PeakColumn.cpp
      addPeakColumn("RunNumber");
      addPeakColumn("DetID");
      addPeakColumn("h");
      addPeakColumn("k");
      addPeakColumn("l");
      addPeakColumn("Wavelength");
      addPeakColumn("Energy");
      addPeakColumn("TOF");
      addPeakColumn("DSpacing");
      addPeakColumn("Intens");
      addPeakColumn("SigInt");
      addPeakColumn("BinCount");
      addPeakColumn("BankName");
      addPeakColumn("Row");
      addPeakColumn("Col");
      addPeakColumn("QLab");
      addPeakColumn("QSample");
    }
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    //---------------------------------------------------------------------------------------------
    /**
     * Add a PeakColumn
     * @param name :: The name of the column
     **/
    void PeaksWorkspace::addPeakColumn(const std::string& name)
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    {
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      // Create the PeakColumn.
      columns.push_back(
          boost::shared_ptr<DataObjects::PeakColumn>(new DataObjects::PeakColumn(this->peaks, name)));
      // Cache the names
      columnNames.push_back(name);
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    }

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    //---------------------------------------------------------------------------------------------
    /// @return the index of the column with the given name.
    size_t PeaksWorkspace::getColumnIndex(const std::string& name) const
    {
      for (size_t i = 0; i < columns.size(); i++)
        if (columns[i]->name() == name)
          return i;
      throw std::invalid_argument("Column named " + name + " was not found in the PeaksWorkspace.");
    }
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    //---------------------------------------------------------------------------------------------
    /// Gets the shared pointer to a column by index.
    boost::shared_ptr<Mantid::API::Column> PeaksWorkspace::getColumn(size_t index)
    {
      if (index >= columns.size())
        throw std::invalid_argument("PeaksWorkspace::getColumn() called with invalid index.");
      return columns[index];
    }
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    //---------------------------------------------------------------------------------------------
    /// Gets the shared pointer to a column by index.
    boost::shared_ptr<const Mantid::API::Column> PeaksWorkspace::getColumn(size_t index) const
    {
      if (index >= columns.size())
        throw std::invalid_argument("PeaksWorkspace::getColumn() called with invalid index.");
      return columns[index];
    }
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    void PeaksWorkspace::saveNexus(::NeXus::File * file) const
    {
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      //Number of Peaks
      const size_t np(peaks.size());

      // Column vectors for peaks table
      std::vector<int> detectorID(np);
      std::vector<double> H(np);
      std::vector<double> K(np);
      std::vector<double> L(np);
      std::vector<double> intensity(np);
      std::vector<double> sigmaIntensity(np);
      std::vector<double> binCount(np);
      std::vector<double> initialEnergy(np);
      std::vector<double> finalEnergy(np);
      std::vector<double> waveLength(np);
      std::vector<double> scattering(np);
      std::vector<double> dSpacing(np);
      std::vector<double> TOF(np);
      std::vector<int> runNumber(np);
      std::vector<double> goniometerMatrix(9 * np);

      // Populate column vectors from Peak Workspace
      for (size_t i = 0; i < np; i++)
      {
        Peak p = peaks[i];
        detectorID[i] = p.getDetectorID();
        H[i] = p.getH();
        K[i] = p.getK();
        L[i] = p.getL();
        intensity[i] = p.getIntensity();
        sigmaIntensity[i] = p.getSigmaIntensity();
        binCount[i] = p.getBinCount();
        initialEnergy[i] = p.getInitialEnergy();
        finalEnergy[i] = p.getFinalEnergy();
        waveLength[i] = p.getWavelength();
        scattering[i] = p.getScattering();
        dSpacing[i] = p.getDSpacing();
        TOF[i] = p.getTOF();
        runNumber[i] = p.getRunNumber();
        {
          Matrix<double> gm = p.getGoniometerMatrix();
          goniometerMatrix[9 * i] = gm[0][0];
          goniometerMatrix[9 * i + 1] = gm[1][0];
          goniometerMatrix[9 * i + 2] = gm[2][0];
          goniometerMatrix[9 * i + 3] = gm[0][1];
          goniometerMatrix[9 * i + 4] = gm[1][1];
          goniometerMatrix[9 * i + 5] = gm[2][1];
          goniometerMatrix[9 * i + 6] = gm[0][2];
          goniometerMatrix[9 * i + 7] = gm[1][2];
          goniometerMatrix[9 * i + 8] = gm[1][2];
        }
        // etc.
      }
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      // Start Peaks Workspace in Nexus File
      std::string specifyInteger = "An integer";
      std::string specifyDouble = "A double";
      file->makeGroup("peaks_workspace", "NXentry", true);  // For when peaksWorkspace can be loaded

      // Detectors column
      file->writeData("column_1", detectorID);
      file->openData("column_1");
      file->putAttr("name", "Dectector ID");
      file->putAttr("interpret_as", specifyInteger);
      file->putAttr("units", "Not known");
      file->closeData();

      // H column
      file->writeData("column_2", H);
      file->openData("column_2");
      file->putAttr("name", "H");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // K column
      file->writeData("column_3", K);
      file->openData("column_3");
      file->putAttr("name", "K");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // L column
      file->writeData("column_4", L);
      file->openData("column_4");
      file->putAttr("name", "L");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // Intensity column
      file->writeData("column_5", intensity);
      file->openData("column_5");
      file->putAttr("name", "Intensity");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // Sigma Intensity column
      file->writeData("column_6", sigmaIntensity);
      file->openData("column_6");
      file->putAttr("name", "Sigma Intensity");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // Bin Count column
      file->writeData("column_7", binCount);
      file->openData("column_7");
      file->putAttr("name", "Bin Count");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // Initial Energy column
      file->writeData("column_8", initialEnergy);
      file->openData("column_8");
      file->putAttr("name", "Initial Energy");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // Final Energy column
      file->writeData("column_9", finalEnergy);
      file->openData("column_9");
      file->putAttr("name", "Final Energy");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // Wave Length Column
      file->writeData("column_10", waveLength);
      file->openData("column_10");
      file->putAttr("name", "Wave Length");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // Scattering Column
      file->writeData("column_11", scattering);
      file->openData("column_11");
      file->putAttr("name", "Scattering");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // D Spacing Column
      file->writeData("column_12", dSpacing);
      file->openData("column_12");
      file->putAttr("name", "D Spacing");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // TOF Column
      file->writeData("column_13", TOF);
      file->openData("column_13");
      file->putAttr("name", "TOF");
      file->putAttr("interpret_as", specifyDouble);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      //Run Number column
      file->writeData("column_14", runNumber);
      file->openData("column_14");
      file->putAttr("name", "Run Number");
      file->putAttr("interpret_as", specifyInteger);
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // Goniometer Matrix Column
      std::vector<int> array_dims;
      array_dims.push_back(static_cast<int>(peaks.size()));
      array_dims.push_back(9);
      file->writeData("column_15", goniometerMatrix, array_dims);
      file->openData("column_15");
      file->putAttr("name", "Goniometer Matrix");
      file->putAttr("interpret_as", "A matrix of 3x3 doubles");
      file->putAttr("units", "Not known");  // Units may need changing when known
      file->closeData();

      // QLab & QSample are calculated and do not need to be saved

      file->closeGroup(); // end of peaks workpace
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    }
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    /**
     * Set the special Q3D coordinate system.
     * @param coordinateSystem : Option to set.
     */
    void PeaksWorkspace::setCoordinateSystem(const Mantid::API::SpecialCoordinateSystem coordinateSystem)
    {
      this->mutableRun().addProperty("CoordinateSystem", (int)coordinateSystem, true);
    }
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    /**
     * @return the special Q3D coordinate system.
     */
    Mantid::API::SpecialCoordinateSystem PeaksWorkspace::getSpecialCoordinateSystem() const
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    {
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      Mantid::API::SpecialCoordinateSystem result = None;
      try
      {
        Property* prop = this->run().getProperty("CoordinateSystem");
        PropertyWithValue<int>* p = dynamic_cast<PropertyWithValue<int>*>(prop);
        int temp = *p;
        result = (SpecialCoordinateSystem) temp;
      }
      catch (Mantid::Kernel::Exception::NotFoundError&)
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      {
      }
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      return result;
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    }
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    // prevent shared pointer from deleting this
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    struct NullDeleter
    {
      template<typename T> void operator()(T*)
      {
      }
    };
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    /**Get access to shared pointer containing workspace porperties, cashes the shared pointer
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     into internal class variable to not allow shared pointer being deleted */
    API::LogManager_sptr PeaksWorkspace::logs()
    {
      if (m_logCash)
        return m_logCash;
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      m_logCash = API::LogManager_sptr(&(this->mutableRun()), NullDeleter());
      return m_logCash;
    }
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  }
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}
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///\cond TEMPLATE

namespace Mantid
{
  namespace Kernel
  {

    template<> DLLExport
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    Mantid::DataObjects::PeaksWorkspace_sptr IPropertyManager::getValue<
        Mantid::DataObjects::PeaksWorkspace_sptr>(const std::string &name) const
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    {
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      PropertyWithValue<Mantid::DataObjects::PeaksWorkspace_sptr>* prop = dynamic_cast<PropertyWithValue<
          Mantid::DataObjects::PeaksWorkspace_sptr>*>(getPointerToProperty(name));
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      if (prop)
      {
        return *prop;
      }
      else
      {
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        std::string message = "Attempt to assign property " + name
            + " to incorrect type. Expected PeaksWorkspace.";
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        throw std::runtime_error(message);
      }
    }

    template<> DLLExport
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    Mantid::DataObjects::PeaksWorkspace_const_sptr IPropertyManager::getValue<
        Mantid::DataObjects::PeaksWorkspace_const_sptr>(const std::string &name) const
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    {
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      PropertyWithValue<Mantid::DataObjects::PeaksWorkspace_sptr>* prop = dynamic_cast<PropertyWithValue<
          Mantid::DataObjects::PeaksWorkspace_sptr>*>(getPointerToProperty(name));
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      if (prop)
      {
        return prop->operator()();
      }
      else
      {
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        std::string message = "Attempt to assign property " + name
            + " to incorrect type. Expected const PeaksWorkspace.";
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        throw std::runtime_error(message);
      }
    }

  } // namespace Kernel
} // namespace Mantid

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///\endcond TEMPLATE