SCDPanelErrors.h

#ifndef MANTID_CRYSTAL_SCDPANELERRORS_H_
#define MANTID_CRYSTAL_SCDPANELERRORS_H_

//----------------------------------------------------------------------
// Includes
//----------------------------------------------------------------------
//#include "MantidCurveFitting/DllConfig.h"
#include "MantidAPI/ParamFunction.h"
#include "MantidAPI/IFunction1D.h"
#include "MantidDataObjects/PeaksWorkspace.h"
#include "MantidDataObjects/Workspace2D.h"
#include "MantidGeometry/Crystal/UnitCell.h"
#include <boost/lexical_cast.hpp>

namespace Mantid {
namespace Crystal {

/**
 * Copyright &copy; 2011-12 ISIS Rutherford Appleton Laboratory, NScD Oak Ridge
 *National Laboratory & European Spallation Source
 *
 * 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 SCDPanelErrors : public API::ParamFunction,
                                 public API::IFunction1D {
public:
  SCDPanelErrors();

  /**
     * Constructor
     * @param pwk       - The PeaksWorkspace
     * @param BankNames - The comma separated list of bank names for which this
    *Function
     *                     this Function calculates the associated errors in
    *qx,qy,qz
     * @param a         - The a lattice parameter
     * @param b         - The b lattice parameter
     * @param c         - The c lattice parameter
     * @param alpha     - The alpha lattice parameter in degrees
     * @param beta      - The beta lattice parameter in degrees
     * @param gamma     - The gamma lattice parameter in degrees
     * @param tolerance - The maximum distance a peak's h value, k value and
    *lvalue are
     *                    from an integer to be considered indexed. Outside of
    *this
     *                    constructor, ALL PEAKS are considered INDEXED.
     *
     *
     */
  SCDPanelErrors(DataObjects::PeaksWorkspace_sptr &pwk, std::string &BankNames,
                 double a, double b, double c, double alpha, double beta,
                 double gamma, double tolerance);

  virtual ~SCDPanelErrors();

  std::string name() const { return "SCDPanelErrors"; }

  virtual const std::string category() const { return "Calibrate"; }

  void function1D(double *out, const double *xValues, const size_t nData) const;

  void functionDeriv1D(API::Jacobian *out, const double *xValues,
                       const size_t nData);

  Kernel::Matrix<double>
  CalcDiffDerivFromdQ(Kernel::Matrix<double> const &DerivQ,
                      Kernel::Matrix<double> const &Mhkl,
                      Kernel::Matrix<double> const &MhklT,
                      Kernel::Matrix<double> const &InvhklThkl,
                      Kernel::Matrix<double> const &UB) const;

  size_t nAttributes() const;

  std::vector<std::string> getAttributeNames() const;

  Attribute getAttribute(const std::string &attName) const;

  void setAttribute(const std::string &attName, const Attribute &value);

  bool hasAttribute(const std::string &attName) const;

  /**
 * A utility method that will set up the Workspace needed by this function.
 * @param pwks       -The peaksWorkspace.  All peaks indexed to the given
 *tolerance and whose
 *                    associated bankName matches on of the strings in bankNames
 *will be included.
 * @param bankNames  -A list of bankNames. See pwks
 * @param tolerance  -A measure of the maxiumum distance a peak's h value,k
 *value, or l value is
 *                    from an integer to be considered indexed.
 * @return   The associated workspace
 *
 * NOTE: This method could be used if this FitFunction is part of a composite
 *function, but an Xstart
 *        and Xend for each composite is needed and may be difficult to
 *determine.
 */
  static DataObjects::Workspace2D_sptr
  calcWorkspace(DataObjects::PeaksWorkspace_sptr &pwks,
                std::vector<std::string> &bankNames, double tolerance);

  /**
     * Creates a new peak, matching the old peak except for a different
    *instrument.
     *
     * The Time of flightis the same except offset by T0. L0 should be the L0
    *for the new instrument.
     * It is added as a parameter in case the instrument will have the initial
    *flight path adjusted later.
     *  NOTE: the wavelength is changed.
     *
     * @param peak_old - The old peak
     * @param instrNew -The new instrument
     * @param T0 :
     * @param L0 :
     * @return The new peak with the new instrument( adjusted with the
    *parameters) and time adjusted.
     */
  static DataObjects::Peak createNewPeak(const Geometry::IPeak &peak_old,
                                         Geometry::Instrument_sptr instrNew,
                                         double T0, double L0);

protected:
  void init();

  /**
     *  Checks for out of bounds values ,  peaksWorkspace status
     */
  void Check(DataObjects::PeaksWorkspace_sptr &pkwsp, const double *xValues,
             const size_t nData, size_t &StartX, size_t &EndX) const;

  /**
     * Gets the new instrument by applying parameters values to the old
    *instrument
     * @param peak  A peak.  Only used to get an old instrument from the 1st
    *peak.
     *
     * @return A new instrument with the parameters applied.
     */
  Geometry::Instrument_sptr getNewInstrument(const Geometry::IPeak &peak) const;

private:
  /**
   * Even though constrains are used. Often very illogical parameters have to be
   * processed.
   * This checks for these conditions.
   */
  double checkForNonsenseParameters() const;

  /**
   * Get the peaks workspace that was specified.
   */
  void getPeaks() const;

  mutable boost::shared_ptr<DataObjects::PeaksWorkspace> m_peaks;

  double a, b, c, alpha, beta, gamma;
  int NGroups;
  bool RotateCenters, SampleOffsets;
  double SampleX, SampleY, SampleZ;

  std::string PeakName; //< SCDPanelErrors{PeakName} is name in the Analysis
  // Data Service where the PeaksWorkspace is stored

  bool a_set, b_set, c_set, alpha_set, beta_set, gamma_set, PeakName_set,
      BankNames_set, startX_set, endX_set, NGroups_set, sampleX_set,
      sampleY_set, sampleZ_set;

  double tolerance;

  /// The OrientedLattice created from the parameters
  boost::shared_ptr<Geometry::UnitCell> m_unitCell;

  std::string BankNames;

  int m_startX; ///<start index in xValues array in functionMW. -1 use all.
  int m_endX;   ///<end index in xValues array in functionMW. -1 use all.

  std::vector<std::string> m_attrNames;
};
}
}

#endif /*MANTID_CRYSTAL_SCDPANELERRORS_H_*/