CrystalStructure.h

#ifndef MANTID_GEOMETRY_CRYSTALSTRUCTURE_H_
#define MANTID_GEOMETRY_CRYSTALSTRUCTURE_H_

#include "MantidKernel/System.h"
#include "MantidGeometry/Crystal/UnitCell.h"
#include "MantidGeometry/Crystal/PointGroup.h"
#include "MantidGeometry/Crystal/PointGroupFactory.h"
#include "MantidGeometry/Crystal/SpaceGroup.h"
#include "MantidGeometry/Crystal/ReflectionCondition.h"
#include "MantidGeometry/Crystal/CompositeBraggScatterer.h"
#include "MantidGeometry/Crystal/HKLFilter.h"

#include <boost/make_shared.hpp>

namespace Mantid {
namespace Geometry {

// Forward declaration
class StructureFactorCalculator;

/**
    @class CrystalStructure

    Three components are required to describe a crystal structure:

        1. Unit cell metric
        2. Space group
        3. Scatterers in the asymmetric unit

    Representations for all of these components exist in the
    MantidGeometry-library separately and this class combines
    them in order to provide some useful calculations that are
    common when working with crystal structures.

    Besides construction from actual objects, a CrystalStructure object can be
    constructed from three strings that contain the corresponding information.

    The unit cell string must consist of 3 or 6 floating point numbers, which
    are 3 lenghts in Angström and 3 angles in degree. If the angles are not
    supplied, they are assumed to be 90 degrees.

    The space group string must be a valid space group that is registered into
    the factory. Lastly, specification of the atoms in the asymmetric unit is
    required. The format is as follows:

        Element x y z Occupancy U_iso;
        Element x y z Occupancy U_iso;
        ...

    Element has to be a valid NeutronAtom, x, y and z are fractional coordinates
    between 0 and 1 (other coordinates will be transformed to that range). It is
    allowed (and encouraged) to use proper fractions in the coordinates, for
    example:

        Mg 1/3 2/3 1/4 1.0 0.05;

    Occupancy must be given as values between 0 and 1 and U_iso is the isotropic
    thermal displacement parameter, given in Angrström^2.

      @author Michael Wedel, Paul Scherrer Institut - SINQ
      @date 05/08/2014

    Copyright © 2014 PSI-MSS

    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 CrystalStructure {
public:
  CrystalStructure(const UnitCell &unitCell,
                   const SpaceGroup_const_sptr &spaceGroup,
                   const CompositeBraggScatterer_sptr &scatterers);

  CrystalStructure(const std::string &unitCellString,
                   const std::string &spaceGroupString,
                   const std::string &scattererString);

  CrystalStructure(const CrystalStructure &other);
  CrystalStructure &operator=(const CrystalStructure &other);

  ~CrystalStructure() {}

  UnitCell cell() const;
  void setCell(const UnitCell &cell);

  SpaceGroup_const_sptr spaceGroup() const;
  void setSpaceGroup(const SpaceGroup_const_sptr &spaceGroup);

  ReflectionCondition_sptr centering() const { return m_centering; }

  CompositeBraggScatterer_sptr getScatterers() const;
  void setScatterers(const CompositeBraggScatterer_sptr &scatterers);
  void addScatterers(const CompositeBraggScatterer_sptr &scatterers);

protected:
  void assignUnitCellToScatterers(const UnitCell &unitCell);

  void
  setReflectionConditionFromSpaceGroup(const SpaceGroup_const_sptr &spaceGroup);

  void initializeScatterers();

  UnitCell m_cell;
  SpaceGroup_const_sptr m_spaceGroup;
  ReflectionCondition_sptr m_centering;
  CompositeBraggScatterer_sptr m_scatterers;
};

typedef boost::shared_ptr<CrystalStructure> CrystalStructure_sptr;

} // namespace Geometry
} // namespace Mantid

#endif /* MANTID_GEOMETRY_CRYSTALSTRUCTURE_H_ */