Пример #1
0
/**
 * Get the viewable peaks. Essentially copied from the slice viewer.
 * @returns A vector indicating which of the peaks are viewable.
 */
std::vector<bool> ConcretePeaksPresenterVsi::getViewablePeaks() const {
  // Need to apply a transform.
  // Don't bother to find peaks in the region if there are no peaks to find.
  Mantid::API::ITableWorkspace_sptr outTable;

  if (this->m_peaksWorkspace->getNumberPeaks() >= 1) {
    double effectiveRadius = 1e-2;
    std::string viewable = m_viewableRegion->toExtentsAsString();
    Mantid::API::IPeaksWorkspace_sptr peaksWS = m_peaksWorkspace;

    Mantid::API::IAlgorithm_sptr alg =
        Mantid::API::AlgorithmManager::Instance().create("PeaksInRegion");
    alg->setChild(true);
    alg->setRethrows(true);
    alg->initialize();
    alg->setProperty("InputWorkspace", peaksWS);
    alg->setProperty("OutputWorkspace", peaksWS->name() + "_peaks_in_region");
    alg->setProperty("Extents", viewable);
    alg->setProperty("CheckPeakExtents", true);
    alg->setProperty("PeakRadius", effectiveRadius);
    alg->setPropertyValue("CoordinateFrame", m_frame);
    alg->execute();
    outTable = alg->getProperty("OutputWorkspace");
    std::vector<bool> viewablePeaks(outTable->rowCount());
    for (size_t i = 0; i < outTable->rowCount(); ++i) {
      viewablePeaks[i] = outTable->cell<Mantid::API::Boolean>(i, 1);
    }
    m_viewablePeaks = viewablePeaks;
  } else {
    // No peaks will be viewable
    m_viewablePeaks = std::vector<bool>();
  }

  return m_viewablePeaks;
}
/**
* Uses linear algorithm to do the fitting.
* @param histogram the histogram to fit
* @param background an output variable for the calculated background
* @param variance an output variable for background's variance, currently always
* zero.
* @param startX an X value in the first bin to be included in the fit
* @param endX an X value in the last bin to be included in the fit
*/
void CalculateFlatBackground::LinearFit(
    const HistogramData::Histogram &histogram, double &background,
    double &variance, const double startX, const double endX) {
  MatrixWorkspace_sptr WS = WorkspaceFactory::Instance().create(
      "Workspace2D", 1, histogram.x().size(), histogram.y().size());
  WS->setHistogram(0, histogram);
  IAlgorithm_sptr childAlg = createChildAlgorithm("Fit");

  IFunction_sptr func =
      API::FunctionFactory::Instance().createFunction("LinearBackground");
  childAlg->setProperty<IFunction_sptr>("Function", func);

  childAlg->setProperty<MatrixWorkspace_sptr>("InputWorkspace", WS);
  childAlg->setProperty<bool>("CreateOutput", true);
  childAlg->setProperty<int>("WorkspaceIndex", 0);
  childAlg->setProperty<double>("StartX", startX);
  childAlg->setProperty<double>("EndX", endX);
  // Default minimizer doesn't work properly even on the easiest cases,
  // so Levenberg-MarquardtMD is used instead
  childAlg->setProperty<std::string>("Minimizer", "Levenberg-MarquardtMD");

  childAlg->executeAsChildAlg();

  std::string outputStatus = childAlg->getProperty("OutputStatus");
  if (outputStatus != "success") {
    g_log.warning("Unable to successfully fit the data: " + outputStatus);
    background = -1;
    return;
  }

  Mantid::API::ITableWorkspace_sptr output =
      childAlg->getProperty("OutputParameters");

  // Find rows with parameters we are after
  size_t rowA0, rowA1;
  output->find(static_cast<std::string>("A0"), rowA0, 0);
  output->find(static_cast<std::string>("A1"), rowA1, 0);

  // Linear function is defined as A0 + A1*x
  const double intercept = output->cell<double>(rowA0, 1);
  const double slope = output->cell<double>(rowA1, 1);

  const double centre = (startX + endX) / 2.0;

  // Calculate the value of the flat background by taking the value at the
  // centre point of the fit
  background = slope * centre + intercept;
  // ATM we don't calculate the error here.
  variance = 0;
}
Пример #3
0
/** Save Huber angles to a given table workspace.
 */
Mantid::API::ITableWorkspace_sptr LoadDNSSCD::saveHuber() {
  std::vector<double> huber;
  for (auto ds : m_data)
    huber.push_back(ds.huber);
  // remove dublicates
  std::sort(huber.begin(), huber.end());
  huber.erase(unique(huber.begin(), huber.end()), huber.end());

  Mantid::API::ITableWorkspace_sptr huberWS =
      WorkspaceFactory::Instance().createTable("TableWorkspace");
  huberWS->addColumn("double", "Huber(degrees)");
  for (size_t i = 0; i < huber.size(); i++) {
    huberWS->appendRow();
    huberWS->cell<double>(i, 0) = huber[i];
  }
  return huberWS;
}
Пример #4
0
    /**This method updates the search result to search tree
     *@param ws_sptr :: workspace shared pointer
     *@param tablewidget :: pointer to table widget
     */
    void ICatUtils::updatesearchResults(Mantid::API::ITableWorkspace_sptr& ws_sptr,QTableWidget* tablewidget )
    {
      if(!ws_sptr || ws_sptr->rowCount()==0)
      {
        return ;
      }

      //now set alternating color flag
      tablewidget->setAlternatingRowColors(true);
      //stylesheet for alternating background color
      tablewidget->setStyleSheet("alternate-background-color: rgb(216, 225, 255)");
      //disable  sorting as per QT documentation.otherwise  setitem will give undesired results
      tablewidget->setSortingEnabled(false);

      tablewidget->verticalHeader()->setVisible(false);
      tablewidget->setRowCount(static_cast<int>(ws_sptr->rowCount()));
      tablewidget->setColumnCount(static_cast<int>(ws_sptr->columnCount()));

      for (size_t i=0;i<ws_sptr->rowCount();++i)
      {
        //setting the row height of tableWidget
        tablewidget->setRowHeight(static_cast<int>(i),20);
      }

      QStringList qlabelList;
      for(size_t i=0;i<ws_sptr->columnCount();i++)
      {
        Column_sptr col_sptr = ws_sptr->getColumn(i);
        //get the column name to display as the header of table widget
        QString colTitle = QString::fromStdString(col_sptr->name());
        qlabelList.push_back(colTitle);

        for(size_t j=0;j<ws_sptr->rowCount();++j)
        {
          std::ostringstream ostr;
          col_sptr->print(j,ostr);

          QTableWidgetItem *newItem  = new QTableWidgetItem(QString::fromStdString(ostr.str()));
          newItem->setFlags(Qt::ItemIsSelectable|Qt::ItemIsEnabled);
          tablewidget->setItem(static_cast<int>(j),static_cast<int>(i), newItem);
          newItem->setToolTip(QString::fromStdString(ostr.str()));
        }
      }
      QFont font;
      font.setBold(true);
      //setting table widget header labels from table workspace
      tablewidget->setHorizontalHeaderLabels(qlabelList);
      for (int i=0;i<tablewidget->columnCount();++i)
      {
        tablewidget->horizontalHeaderItem(i)->setFont(font);
        tablewidget->horizontalHeaderItem(i)->setTextAlignment(Qt::AlignLeft);
      }
      //sorting by title
      tablewidget->sortByColumn(2,Qt::AscendingOrder);
      //enable sorting
      tablewidget->setSortingEnabled(true);
      tablewidget->resizeColumnsToContents();
    }
Пример #5
0
 /// for displaying the investigatiosn count
 void ICatUtils::updateSearchLabel(const Mantid::API::ITableWorkspace_sptr& ws_sptr,QLabel* label)
 {
   std::stringstream rowcount;
   QString results("Search Results : ");
   if(!ws_sptr)
   {
     results+="No investigations to display as an error occured";
   }
   else{
     rowcount<<ws_sptr->rowCount();
     results+=QString::fromStdString(rowcount.str()) + " Investigations Found";
   }
   setLabelText(label,results);
 }
Пример #6
0
/** Executes the algorithm
*
*  @throw runtime_error Thrown if algorithm cannot execute
*/
void Fit::execConcrete() {

  std::string ties = getPropertyValue("Ties");
  if (!ties.empty()) {
    m_function->addTies(ties);
  }
  std::string contstraints = getPropertyValue("Constraints");
  if (!contstraints.empty()) {
    m_function->addConstraints(contstraints);
  }

  // prepare the function for a fit
  m_function->setUpForFit();

  API::FunctionDomain_sptr domain;
  API::FunctionValues_sptr values;
  m_domainCreator->createDomain(domain, values);

  // do something with the function which may depend on workspace
  m_domainCreator->initFunction(m_function);

  // get the minimizer
  std::string minimizerName = getPropertyValue("Minimizer");
  API::IFuncMinimizer_sptr minimizer =
      API::FuncMinimizerFactory::Instance().createMinimizer(minimizerName);

  // Try to retrieve optional properties
  int intMaxIterations = getProperty("MaxIterations");
  const size_t maxIterations = static_cast<size_t>(intMaxIterations);

  // get the cost function which must be a CostFuncFitting
  boost::shared_ptr<CostFuncFitting> costFunc =
      boost::dynamic_pointer_cast<CostFuncFitting>(
          API::CostFunctionFactory::Instance().create(
              getPropertyValue("CostFunction")));

  costFunc->setFittingFunction(m_function, domain, values);
  minimizer->initialize(costFunc, maxIterations);

  const int64_t nsteps = maxIterations * m_function->estimateNoProgressCalls();
  API::Progress prog(this, 0.0, 1.0, nsteps);
  m_function->setProgressReporter(&prog);

  // do the fitting until success or iteration limit is reached
  size_t iter = 0;
  bool success = false;
  std::string errorString;
  g_log.debug("Starting minimizer iteration\n");
  while (iter < maxIterations) {
    g_log.debug() << "Starting iteration " << iter << "\n";
    m_function->iterationStarting();
    if (!minimizer->iterate(iter)) {
      errorString = minimizer->getError();
      g_log.debug() << "Iteration stopped. Minimizer status string="
                    << errorString << "\n";

      success = errorString.empty() || errorString == "success";
      if (success) {
        errorString = "success";
      }
      break;
    }
    prog.report();
    m_function->iterationFinished();
    ++iter;
  }
  g_log.debug() << "Number of minimizer iterations=" << iter << "\n";

  minimizer->finalize();

  if (iter >= maxIterations) {
    if (!errorString.empty()) {
      errorString += '\n';
    }
    errorString += "Failed to converge after " +
                   boost::lexical_cast<std::string>(maxIterations) +
                   " iterations.";
  }

  // return the status flag
  setPropertyValue("OutputStatus", errorString);

  // degrees of freedom
  size_t dof = domain->size() - costFunc->nParams();
  if (dof == 0)
    dof = 1;
  double rawcostfuncval = minimizer->costFunctionVal();
  double finalCostFuncVal = rawcostfuncval / double(dof);

  setProperty("OutputChi2overDoF", finalCostFuncVal);

  // fit ended, creating output

  // get the workspace
  API::Workspace_const_sptr ws = getProperty("InputWorkspace");

  bool doCreateOutput = getProperty("CreateOutput");
  std::string baseName = getPropertyValue("Output");
  if (!baseName.empty()) {
    doCreateOutput = true;
  }
  bool doCalcErrors = getProperty("CalcErrors");
  if (doCreateOutput) {
    doCalcErrors = true;
  }
  if (costFunc->nParams() == 0) {
    doCalcErrors = false;
  }

  GSLMatrix covar;
  if (doCalcErrors) {
    // Calculate the covariance matrix and the errors.
    costFunc->calCovarianceMatrix(covar);
    costFunc->calFittingErrors(covar, rawcostfuncval);
  }

  if (doCreateOutput) {
    copyMinimizerOutput(*minimizer);

    if (baseName.empty()) {
      baseName = ws->name();
      if (baseName.empty()) {
        baseName = "Output";
      }
    }
    baseName += "_";

    declareProperty(
        new API::WorkspaceProperty<API::ITableWorkspace>(
            "OutputNormalisedCovarianceMatrix", "", Kernel::Direction::Output),
        "The name of the TableWorkspace in which to store the final covariance "
        "matrix");
    setPropertyValue("OutputNormalisedCovarianceMatrix",
                     baseName + "NormalisedCovarianceMatrix");

    Mantid::API::ITableWorkspace_sptr covariance =
        Mantid::API::WorkspaceFactory::Instance().createTable("TableWorkspace");
    covariance->addColumn("str", "Name");
    // set plot type to Label = 6
    covariance->getColumn(covariance->columnCount() - 1)->setPlotType(6);
    // std::vector<std::string> paramThatAreFitted; // used for populating 1st
    // "name" column
    for (size_t i = 0; i < m_function->nParams(); i++) {
      if (m_function->isActive(i)) {
        covariance->addColumn("double", m_function->parameterName(i));
        // paramThatAreFitted.push_back(m_function->parameterName(i));
      }
    }

    size_t np = m_function->nParams();
    size_t ia = 0;
    for (size_t i = 0; i < np; i++) {
      if (m_function->isFixed(i))
        continue;
      Mantid::API::TableRow row = covariance->appendRow();
      row << m_function->parameterName(i);
      size_t ja = 0;
      for (size_t j = 0; j < np; j++) {
        if (m_function->isFixed(j))
          continue;
        if (j == i)
          row << 100.0;
        else {
          if (!covar.gsl()) {
            throw std::runtime_error(
                "There was an error while allocating the (GSL) covariance "
                "matrix "
                "which is needed to produce fitting error results.");
          }
          row << 100.0 * covar.get(ia, ja) /
                     sqrt(covar.get(ia, ia) * covar.get(ja, ja));
        }
        ++ja;
      }
      ++ia;
    }

    setProperty("OutputNormalisedCovarianceMatrix", covariance);

    // create output parameter table workspace to store final fit parameters
    // including error estimates if derivative of fitting function defined

    declareProperty(new API::WorkspaceProperty<API::ITableWorkspace>(
                        "OutputParameters", "", Kernel::Direction::Output),
                    "The name of the TableWorkspace in which to store the "
                    "final fit parameters");

    setPropertyValue("OutputParameters", baseName + "Parameters");

    Mantid::API::ITableWorkspace_sptr result =
        Mantid::API::WorkspaceFactory::Instance().createTable("TableWorkspace");
    result->addColumn("str", "Name");
    // set plot type to Label = 6
    result->getColumn(result->columnCount() - 1)->setPlotType(6);
    result->addColumn("double", "Value");
    result->addColumn("double", "Error");
    // yErr = 5
    result->getColumn(result->columnCount() - 1)->setPlotType(5);

    for (size_t i = 0; i < m_function->nParams(); i++) {
      Mantid::API::TableRow row = result->appendRow();
      row << m_function->parameterName(i) << m_function->getParameter(i)
          << m_function->getError(i);
    }
    // Add chi-squared value at the end of parameter table
    Mantid::API::TableRow row = result->appendRow();
#if 1
    std::string costfuncname = getPropertyValue("CostFunction");
    if (costfuncname == "Rwp")
      row << "Cost function value" << rawcostfuncval;
    else
      row << "Cost function value" << finalCostFuncVal;
    setProperty("OutputParameters", result);
#else
    row << "Cost function value" << finalCostFuncVal;
    Mantid::API::TableRow row2 = result->appendRow();
    std::string name(getPropertyValue("CostFunction"));
    name += " value";
    row2 << name << rawcostfuncval;
#endif

    setProperty("OutputParameters", result);

    bool outputParametersOnly = getProperty("OutputParametersOnly");

    if (!outputParametersOnly) {
      const bool unrollComposites = getProperty("OutputCompositeMembers");
      bool convolveMembers = existsProperty("ConvolveMembers");
      if (convolveMembers) {
        convolveMembers = getProperty("ConvolveMembers");
      }
      m_domainCreator->separateCompositeMembersInOutput(unrollComposites,
                                                        convolveMembers);
      m_domainCreator->createOutputWorkspace(baseName, m_function, domain,
                                             values);
    }
  }

  progress(1.0);
}