#ifndef MANTID_KERNEL_MATERIALBUILDER_H_ #define MANTID_KERNEL_MATERIALBUILDER_H_ #include "MantidKernel/DllConfig.h" #include "MantidKernel/Material.h" #include <boost/optional/optional.hpp> #include <string> #include <tuple> namespace Mantid { // Forward declare namespace PhysicalConstants { struct NeutronAtom; } namespace Kernel { /** Create a material from a set of user defined options. Copyright © 2016 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 MANTID_KERNEL_DLL MaterialBuilder { public: MaterialBuilder(); MaterialBuilder &setName(const std::string &name); MaterialBuilder &setFormula(const std::string &formula); MaterialBuilder &setAtomicNumber(int atomicNumber); MaterialBuilder &setMassNumber(int massNumber); MaterialBuilder &setNumberDensity(double rho); MaterialBuilder &setZParameter(double zparam); MaterialBuilder &setUnitCellVolume(double cellVolume); MaterialBuilder &setMassDensity(double massDensity); MaterialBuilder &setTotalScatterXSection(double xsec); MaterialBuilder &setCoherentXSection(double xsec); MaterialBuilder &setIncoherentXSection(double xsec); MaterialBuilder &setAbsorptionXSection(double xsec); Material build() const; private: typedef std::tuple<PhysicalConstants::NeutronAtom, double> Composition; bool hasOverrideNeutronProperties() const; void overrideNeutronProperties(PhysicalConstants::NeutronAtom &neutron) const; PhysicalConstants::NeutronAtom generateCustomNeutron() const; // Material::ChemicalFormula createCompositionFromFormula() const; Material::ChemicalFormula createCompositionFromAtomicNumber() const; double getOrCalculateRho(const Material::ChemicalFormula &formula) const; std::string m_name; std::unique_ptr<Material::ChemicalFormula> m_formula; boost::optional<int> m_atomicNo; int m_massNo; boost::optional<double> m_numberDensity, m_zParam, m_cellVol, m_massDensity; boost::optional<double> m_totalXSection, m_cohXSection, m_incXSection, m_absSection; }; } // namespace Kernel } // namespace Mantid #endif /* MANTID_KERNEL_MATERIALBUILDER_H_ */