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Code/Mantid/Framework/API/inc/MantidAPI/SampleShapeValidator.h
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| #ifndef MANTID_API_SAMPLESHAPEVALIDATOR_H_ | ||
| #define MANTID_API_SAMPLESHAPEVALIDATOR_H_ | ||
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| #include "MantidAPI/DllConfig.h" | ||
| #include "MantidAPI/ExperimentInfo.h" | ||
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| #include "MantidKernel/TypedValidator.h" | ||
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| namespace Mantid | ||
| { | ||
| namespace API | ||
| { | ||
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| /** | ||
| Verify that a workspace has valid sample shape. | ||
| Copyright © 2014 ISIS Rutherford Appleton Laboratory | ||
| & NScD Oak Ridge National Laboratory | ||
| 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_API_DLL SampleShapeValidator : | ||
| public Kernel::TypedValidator<boost::shared_ptr<ExperimentInfo> > | ||
| { | ||
| public: | ||
| std::string getType() const; | ||
| Kernel::IValidator_sptr clone() const; | ||
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| private: | ||
| std::string checkValidity(const boost::shared_ptr<ExperimentInfo>& value) const; | ||
| }; | ||
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| } // namespace API | ||
| } // namespace Mantid | ||
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| #endif /* MANTID_API_SAMPLESHAPEVALIDATOR_H_ */ |
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| //----------------------------------------------------------------------------- | ||
| // Includes | ||
| //----------------------------------------------------------------------------- | ||
| #include "MantidAPI/SampleShapeValidator.h" | ||
| #include "MantidGeometry/Objects/Object.h" | ||
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| namespace Mantid | ||
| { | ||
| namespace API | ||
| { | ||
| //----------------------------------------------------------------------------- | ||
| // Public methods | ||
| //----------------------------------------------------------------------------- | ||
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| /// @return A string identifier for the type of validator | ||
| std::string SampleShapeValidator::getType() const | ||
| { | ||
| return "SampleShape"; | ||
| } | ||
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| /// @return A copy of the validator as a new object | ||
| Kernel::IValidator_sptr SampleShapeValidator::clone() const | ||
| { | ||
| return boost::make_shared<SampleShapeValidator>(); | ||
| } | ||
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| //----------------------------------------------------------------------------- | ||
| // Private methods | ||
| //----------------------------------------------------------------------------- | ||
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| /** | ||
| * Checks that the workspace has a valid sample shape defined | ||
| * @param value :: The workspace to test | ||
| * @return A user level description if a problem exists or "" | ||
| */ | ||
| std::string SampleShapeValidator::checkValidity( const boost::shared_ptr<ExperimentInfo>& value ) const | ||
| { | ||
| const auto & sampleShape = value->sample().getShape(); | ||
| if(sampleShape.hasValidShape()) | ||
| { | ||
| return ""; | ||
| } | ||
| else | ||
| { | ||
| return "Invalid or no shape defined for sample"; | ||
| } | ||
| } | ||
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| } // namespace API | ||
| } // namespace Mantid |
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| #ifndef MANTID_API_SAMPLESHAPEVALIDATORTEST_H_ | ||
| #define MANTID_API_SAMPLESHAPEVALIDATORTEST_H_ | ||
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| #include <cxxtest/TestSuite.h> | ||
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| #include "MantidAPI/SampleShapeValidator.h" | ||
| #include "MantidTestHelpers/ComponentCreationHelper.h" | ||
| #include "MantidTestHelpers/FakeObjects.h" | ||
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| #include "boost/make_shared.hpp" | ||
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| using Mantid::API::SampleShapeValidator; | ||
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| class SampleShapeValidatorTest : public CxxTest::TestSuite | ||
| { | ||
| public: | ||
| // This pair of boilerplate methods prevent the suite being created statically | ||
| // This means the constructor isn't called when running other tests | ||
| static SampleShapeValidatorTest *createSuite() { return new SampleShapeValidatorTest(); } | ||
| static void destroySuite( SampleShapeValidatorTest *suite ) { delete suite; } | ||
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| void test_validator_passes_for_workspace_with_defined_sample_shape() | ||
| { | ||
| auto fakeWS = boost::make_shared<WorkspaceTester>(); | ||
| // Add a sample shape | ||
| auto sphere = ComponentCreationHelper::createSphere(1.0, V3D(), "sphere"); | ||
| fakeWS->mutableSample().setShape(*sphere); | ||
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| auto sampleValidator = boost::make_shared<SampleShapeValidator>(); | ||
| TS_ASSERT_EQUALS( sampleValidator->isValid(fakeWS), "" ); | ||
| } | ||
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| void test_validator_throws_error_for_workspace_without_shape() | ||
| { | ||
| auto fakeWS = boost::make_shared<WorkspaceTester>(); | ||
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| auto sampleValidator = boost::make_shared<SampleShapeValidator>(); | ||
| TS_ASSERT_EQUALS( sampleValidator->isValid(fakeWS), | ||
| "Invalid or no shape defined for sample" ); | ||
| } | ||
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| }; | ||
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| #endif /* MANTID_API_SAMPLESHAPEVALIDATORTEST_H_ */ |
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148 changes: 148 additions & 0 deletions
148
Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/CalculateMSVesuvio.h
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| #ifndef MANTID_CURVEFITTING_CALCULATEMSVESUVIO_H_ | ||
| #define MANTID_CURVEFITTING_CALCULATEMSVESUVIO_H_ | ||
| //----------------------------------------------------------------------------- | ||
| // Includes | ||
| //----------------------------------------------------------------------------- | ||
| #include "MantidAPI/Algorithm.h" | ||
| #include "MantidGeometry/Instrument/ReferenceFrame.h" | ||
| #include "MantidKernel/V3D.h" | ||
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| namespace Mantid | ||
| { | ||
| namespace CurveFitting | ||
| { | ||
| //----------------------------------------------------------------------------- | ||
| // CurveFitting forward declarations | ||
| //----------------------------------------------------------------------------- | ||
| struct DetectorParams; | ||
| struct ResolutionParams; | ||
| namespace MSVesuvioHelper | ||
| { | ||
| class RandomNumberGenerator; | ||
| struct Simulation; | ||
| struct SimulationWithErrors; | ||
| } | ||
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| /** | ||
| Calculates the multiple scattering & total scattering contributions | ||
| for a flat-plate or cylindrical sample. | ||
| Copyright © 2014 ISIS Rutherford Appleton Laboratory & | ||
| NScD Oak Ridge National Laboratory | ||
| 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 CalculateMSVesuvio : public API::Algorithm | ||
| { | ||
| private: | ||
| // Holds date on the compton scattering properties of an atom | ||
| struct ComptonNeutronAtom | ||
| { | ||
| ComptonNeutronAtom() | ||
| : mass(-1.0), sclength(-1.0), profile(-1.0) {} | ||
| double mass; // in amu | ||
| double sclength; // 4pi/xsec | ||
| double profile; // s.d of J(y) | ||
| }; | ||
| // Holds data about sample as a whole. | ||
| struct SampleComptonProperties | ||
| { | ||
| SampleComptonProperties(const int nprops) | ||
| : atoms(nprops), density(-1.0), totalxsec(-1.0), | ||
| mu(-1.0) {} | ||
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| std::vector<ComptonNeutronAtom> atoms; | ||
| double density; // g/cm^3 | ||
| double totalxsec; // total free-scattering cross section | ||
| double mu; // attenuation factor (1/m) | ||
| }; | ||
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| public: | ||
| CalculateMSVesuvio(); | ||
| ~CalculateMSVesuvio(); | ||
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| /// @copydoc Algorithm::name | ||
| virtual const std::string name() const { return "CalculateMSVesuvio"; } | ||
| /// @copydoc Algorithm::version | ||
| virtual int version() const { return 1; } | ||
| /// @copydoc Algorithm::category | ||
| virtual const std::string category() const { return "ISIS"; } | ||
| /// @copydoc Algorithm::summary | ||
| virtual const std::string summary() const | ||
| { | ||
| return "Calculates the contributions of multiple scattering " | ||
| "on a flat plate sample for VESUVIO"; | ||
| } | ||
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| private: | ||
| void init(); | ||
| void exec(); | ||
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| void cacheInputs(); | ||
| void calculateMS(const size_t wsIndex, API::ISpectrum & totalsc, | ||
| API::ISpectrum & multsc) const; | ||
| void simulate(const DetectorParams & detpar, | ||
| const ResolutionParams &respar, | ||
| MSVesuvioHelper::Simulation & simulCounts) const; | ||
| void assignToOutput(const MSVesuvioHelper::SimulationWithErrors & avgCounts, | ||
| API::ISpectrum & totalsc, API::ISpectrum & multsc) const; | ||
| double calculateCounts(const DetectorParams & detpar, | ||
| const ResolutionParams &respar, | ||
| MSVesuvioHelper::Simulation & simulation) const; | ||
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| // single-event helpers | ||
| Kernel::V3D generateSrcPos(const double l1) const; | ||
| double generateE0(const double l1, const double t2, double &weight) const; | ||
| double generateTOF(const double gaussTOF, const double dtof, const double dl1) const; | ||
| bool generateScatter(const Kernel::V3D &startPos, const Kernel::V3D &direc, double &weight, | ||
| Kernel::V3D &scatterPt) const; | ||
| std::pair<double, double> calculateE1Range(const double theta, const double en0) const; | ||
| double partialDiffXSec(const double en0, const double en1, const double theta) const; | ||
| Kernel::V3D generateDetectorPos(const Kernel::V3D & nominalPos, const double energy, | ||
| const Kernel::V3D &scatterPt, | ||
| const Kernel::V3D & direcBeforeSc, | ||
| double &scang, double &distToExit) const; | ||
| double generateE1(const double angle, const double e1nom, const double e1res) const; | ||
|
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| // Member Variables | ||
| MSVesuvioHelper::RandomNumberGenerator *m_randgen; // random number generator | ||
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| size_t m_acrossIdx, m_upIdx, m_beamIdx; // indices of each direction | ||
| Kernel::V3D m_beamDir; // Directional vector for beam | ||
| double m_srcR2; // beam penumbra radius (m) | ||
| double m_halfSampleHeight, m_halfSampleWidth, m_halfSampleThick; // (m) | ||
| double m_maxWidthSampleFrame; // Maximum width in sample frame (m) | ||
| Geometry::Object const *m_sampleShape; // sample shape | ||
| SampleComptonProperties *m_sampleProps; // description of sample properties | ||
| double m_detHeight, m_detWidth, m_detThick; // (m) | ||
| double m_tmin, m_tmax, m_delt; // min, max & dt TOF value | ||
| double m_foilRes; // resolution in energy of foil | ||
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| size_t m_nscatters; // highest order of scattering to generate | ||
| size_t m_nruns; // number of runs per spectrum | ||
| size_t m_nevents; // number of single events per run | ||
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| API::Progress *m_progress; | ||
| API::MatrixWorkspace_sptr m_inputWS; | ||
| }; | ||
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| } // namespace CurveFitting | ||
| } // namespace Mantid | ||
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| #endif /* MANTID_CURVEFITTING_CALCULATEMSVESUVIO_H_ */ |
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