C++ Peak::getInitialEnergy方法代码示例

  /** Append the peaks from a .peaks file into the workspace
   * @param outWS :: the workspace in which to place the information
   * @param filename :: path to the .peaks file
   */
  void LoadIsawPeaks::appendFile( PeaksWorkspace_sptr outWS, std::string filename )
  {

    // Open the file
    std::ifstream in( filename.c_str() );


    // Read the header, load the instrument
    double T0;
    std::string s = readHeader( outWS, in , T0);
    // set T0 in the run parameters
    API::Run & m_run = outWS->mutableRun();
    m_run.addProperty<double>("T0", T0, true);

    if( !in.good() || s.length() < 1 )
      throw std::runtime_error( "End of Peaks file before peaks" );

    if( s.compare( std::string( "0" ) ) != 0 )
      throw std::logic_error( "No header for Peak segments"  );

    readToEndOfLine( in ,  true );
    s = getWord( in , false );

    int run, bankNum;
    double chi , phi , omega , monCount;

    // Build the universal goniometer that will build the rotation matrix.
    Mantid::Geometry::Goniometer uniGonio;
    uniGonio.makeUniversalGoniometer();

    // TODO: Can we find the number of peaks to get better progress reporting?
    Progress prog(this, 0.0, 1.0, 100);

    while( in.good() )
    {
      // Read the header if necessary
      s = readPeakBlockHeader( s ,  in  , run , bankNum , chi , phi ,
          omega , monCount );
      // Build the Rotation matrix using phi,chi,omega
      uniGonio.setRotationAngle("phi", phi);
      uniGonio.setRotationAngle("chi", chi);
      uniGonio.setRotationAngle("omega", omega);
      //Put goniometer into peaks workspace
      outWS->mutableRun().setGoniometer(uniGonio, false);


      std::ostringstream oss;
      std::string bankString = "bank";
      if (outWS->getInstrument()->getName() == "WISH") bankString = "WISHpanel0";
      oss << bankString << bankNum;
      std::string bankName = oss.str();

      int seqNum = -1;

      try
      {
        // Read the peak
        Peak peak = readPeak(outWS, s, in, seqNum, bankName);

        // Get the calculated goniometer matrix
        Matrix<double> gonMat = uniGonio.getR();

        peak.setGoniometerMatrix(gonMat);
        peak.setRunNumber(run);
        peak.setMonitorCount( monCount );

        double tof = peak.getTOF();
        Kernel::Units::Wavelength wl;

        wl.initialize(peak.getL1(), peak.getL2(), peak.getScattering(), 0,
                  peak.getInitialEnergy(), 0.0);

        peak.setWavelength(wl.singleFromTOF( tof));
        // Add the peak to workspace
        outWS->addPeak(peak);
      }
      catch (std::runtime_error & e)
      {
        g_log.warning() << "Error reading peak SEQN " << seqNum << " : " << e.what() << std::endl;
      }

      prog.report();
    }

  }

    void PeaksWorkspace::saveNexus(::NeXus::File * file) const
    {

      //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.
      }

      // 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();
//.........这里部分代码省略.........

void PeaksWorkspace::saveNexus(::NeXus::File *file) const {

  // 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);
  std::vector<std::string> shapes(np);

  // Populate column vectors from Peak Workspace
  size_t maxShapeJSONLength = 0;
  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[2][2];
    }
    const std::string shapeJSON = p.getPeakShape().toJSON();
    shapes[i] = shapeJSON;
    if (shapeJSON.size() > maxShapeJSONLength) {
      maxShapeJSONLength = shapeJSON.size();
    }
  }

  // Start Peaks Workspace in Nexus File
  const std::string specifyInteger = "An integer";
  const std::string specifyDouble = "A double";
  const std::string specifyString = "A string";
  file->makeGroup("peaks_workspace", "NXentry",
                  true); // For when peaksWorkspace can be loaded

  // Coordinate system
  file->writeData("coordinate_system", static_cast<uint32_t>(m_coordSystem));

  // Write out the Qconvention
  // ki-kf for Inelastic convention; kf-ki for Crystallography convention
  std::string m_QConvention = this->getConvention();
  file->putAttr("QConvention", m_QConvention);

  // Detectors column
  file->writeData("column_1", detectorID);
  file->openData("column_1");
  file->putAttr("name", "Detector 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
//.........这里部分代码省略.........