diff --git a/App/src/TestIsGISAXS15.cpp b/App/src/TestIsGISAXS15.cpp index ba0ab8000aa4ca672d12ef918b7d5276fbf8df0c..dc12ba9309f9ba93a9cdb672d489b07316ce4465 100644 --- a/App/src/TestIsGISAXS15.cpp +++ b/App/src/TestIsGISAXS15.cpp @@ -24,6 +24,10 @@ void TestIsGISAXS15::execute() experiment.setDetectorParameters(150, 0.05*Units::degree, 1.5*Units::degree, 150, 0.05*Units::degree, 1.5*Units::degree, true); experiment.setBeamParameters(1.0*Units::angstrom, -0.2*Units::degree, 0.0*Units::degree); + SimulationParameters sim_params; + sim_params.me_if_approx = SimulationParameters::SSCA; + experiment.setSimulationParameters(sim_params); + // create sample and run simulation MultiLayer *p_sample = dynamic_cast<MultiLayer *>(SampleFactory::instance().createItem("IsGISAXS15_SSCA")); experiment.setSample(*p_sample); diff --git a/Core/Algorithms/inc/DWBASimulation.h b/Core/Algorithms/inc/DWBASimulation.h index aa00604a39034f6f6441d78e8fe3b8ea8cadd943..63d29cdc0e810207e504cec007b53c20518f8bff 100644 --- a/Core/Algorithms/inc/DWBASimulation.h +++ b/Core/Algorithms/inc/DWBASimulation.h @@ -72,7 +72,8 @@ protected: double m_alpha_i; double getWaveLength() const; ThreadInfo m_thread_info; - + SimulationParameters m_sim_params; + Experiment *mp_experiment; }; inline const OutputData<double> &DWBASimulation::getDWBAIntensity() const { diff --git a/Core/Algorithms/inc/DecouplingApproximationStrategy.h b/Core/Algorithms/inc/DecouplingApproximationStrategy.h index 0d0789b5919f814a5cd34ae7ce79a785a50fb573..de904b8cf973b751a5794cf55d2d834ebbc4a5b6 100644 --- a/Core/Algorithms/inc/DecouplingApproximationStrategy.h +++ b/Core/Algorithms/inc/DecouplingApproximationStrategy.h @@ -23,9 +23,8 @@ public: DecouplingApproximationStrategy(); virtual ~DecouplingApproximationStrategy() {} - virtual void init(const std::vector<IFormFactor *> &form_factors, - const std::vector<double> &fractions, - const std::vector<IInterferenceFunction *> &interference_functions); + virtual void init(const SafePointerVector<FormFactorInfo> &form_factor_infos, + const SafePointerVector<IInterferenceFunction> &ifs); virtual double evaluate(const cvector_t &k_i, const Bin1DCVector &k_f_bin, double alpha_i, double alpha_f) const; private: diff --git a/Core/Algorithms/inc/Experiment.h b/Core/Algorithms/inc/Experiment.h index b67d9ea11f7a9d9119111541fabb6bbc78da05b6..6a689edfc272d01a7df1e909d9b9e0c3cd831dc9 100644 --- a/Core/Algorithms/inc/Experiment.h +++ b/Core/Algorithms/inc/Experiment.h @@ -19,6 +19,7 @@ #include "OutputData.h" #include "Beam.h" #include "Detector.h" +#include "SimulationParameters.h" class ProgramOptions; @@ -86,6 +87,14 @@ public: //! set detector parameters using axes of output data void setDetectorParameters(const OutputData<double > &output_data); + //! get simulation parameters + SimulationParameters getSimulationParameters() const { return m_sim_params; } + + //! set simulation parameters + void setSimulationParameters(const SimulationParameters &sim_params) { + m_sim_params = sim_params; + } + protected: Experiment(const Experiment &other); @@ -105,6 +114,7 @@ protected: OutputData<double> m_intensity_map; bool m_is_normalized; const ProgramOptions *mp_options; + SimulationParameters m_sim_params; }; diff --git a/Core/Algorithms/inc/IInterferenceFunctionStrategy.h b/Core/Algorithms/inc/IInterferenceFunctionStrategy.h index 8914ecb9fc0204f206c390a9fdb94a56345cf57e..5742a0d9299e4277b1391f6457ef23c2aa3ca3d7 100644 --- a/Core/Algorithms/inc/IInterferenceFunctionStrategy.h +++ b/Core/Algorithms/inc/IInterferenceFunctionStrategy.h @@ -27,36 +27,15 @@ class IInterferenceFunctionStrategy { public: virtual ~IInterferenceFunctionStrategy() {}; - virtual void init(const std::vector<IFormFactor *> &form_factors, - const std::vector<double> &fractions, - const std::vector<IInterferenceFunction *> &interference_functions); virtual void init(const SafePointerVector<FormFactorInfo> &form_factor_infos, const SafePointerVector<IInterferenceFunction> &ifs); virtual double evaluate(const cvector_t &k_i, const Bin1DCVector &k_f_bin, double alpha_i, double alpha_f) const=0; protected: SafePointerVector<FormFactorInfo> m_ff_infos; //!< Form factor info - SafePointerVector<IFormFactor> m_form_factors; //TODO: remove - std::vector<double> m_fractions; //TODO: remove SafePointerVector<IInterferenceFunction> m_ifs; //!< Interference functions }; -inline void IInterferenceFunctionStrategy::init( - const std::vector<IFormFactor*>& form_factors, - const std::vector<double>& fractions, - const std::vector<IInterferenceFunction*>& interference_functions) -{ - m_fractions = fractions; - m_form_factors.clear(); - for (size_t i=0; i<form_factors.size(); ++i) { - m_form_factors.push_back(form_factors[i]->clone()); - } - m_ifs.clear(); - for (size_t i=0; i<interference_functions.size(); ++i) { - m_ifs.push_back(interference_functions[i]->clone()); - } -} - inline void IInterferenceFunctionStrategy::init( const SafePointerVector<FormFactorInfo> &form_factor_infos, const SafePointerVector<IInterferenceFunction> &ifs) diff --git a/Core/Algorithms/inc/InterferenceFunctionStrategies.h b/Core/Algorithms/inc/InterferenceFunctionStrategies.h new file mode 100644 index 0000000000000000000000000000000000000000..be041b6d1671c12e8f702a9628aaddb47e886cf2 --- /dev/null +++ b/Core/Algorithms/inc/InterferenceFunctionStrategies.h @@ -0,0 +1,24 @@ +#ifndef INTERFERENCEFUNCTIONSTRATEGIES_H_ +#define INTERFERENCEFUNCTIONSTRATEGIES_H_ +// ******************************************************************** +// * The BornAgain project * +// * Simulation of neutron and x-ray scattering at grazing incidence * +// * * +// * LICENSE AND DISCLAIMER * +// * Lorem ipsum dolor sit amet, consectetur adipiscing elit. Mauris * +// * eget quam orci. Quisque porta varius dui, quis posuere nibh * +// * mollis quis. Mauris commodo rhoncus porttitor. * +// ******************************************************************** +//! @file InterferenceFunctionStrategies.h +//! @brief Includes all interference function strategies +//! @author Scientific Computing Group at FRM II +//! @date Jan 25, 2013 + +#include "IInterferenceFunctionStrategy.h" +#include "DecouplingApproximationStrategy.h" +#include "IsGISAXSMorphologyFileStrategy.h" +#include "LocalMonodisperseApproximationStrategy.h" +#include "SizeSpacingCorrelationApproximationStrategy.h" + + +#endif /* INTERFERENCEFUNCTIONSTRATEGIES_H_ */ diff --git a/Core/Algorithms/inc/IsGISAXSMorphologyFileStrategy.h b/Core/Algorithms/inc/IsGISAXSMorphologyFileStrategy.h index 08e99f527b90aee9eb37f8675b68cf4cf64c1feb..c7c731c817710d5b03755701111db0be34dc213b 100644 --- a/Core/Algorithms/inc/IsGISAXSMorphologyFileStrategy.h +++ b/Core/Algorithms/inc/IsGISAXSMorphologyFileStrategy.h @@ -28,9 +28,8 @@ public: IsGISAXSMorphologyFileStrategy(); virtual ~IsGISAXSMorphologyFileStrategy() {} - virtual void init(const std::vector<IFormFactor *> &form_factors, - const std::vector<double> &fractions, - const std::vector<IInterferenceFunction *> &interference_functions); + virtual void init(const SafePointerVector<FormFactorInfo> &form_factor_infos, + const SafePointerVector<IInterferenceFunction> &ifs); void initPositions(const std::vector<double> &x_positions, const std::vector<double> &y_positions); virtual double evaluate(const cvector_t &k_i, const Bin1DCVector &k_f_bin, double alpha_i, double alpha_f) const; diff --git a/Core/Algorithms/inc/LocalMonodisperseApproximationStrategy.h b/Core/Algorithms/inc/LocalMonodisperseApproximationStrategy.h index 88248221712420cf479a975c96b810894d0fc14c..542fa2ef8feb26d4c3d2c59b1f805314d154e93e 100644 --- a/Core/Algorithms/inc/LocalMonodisperseApproximationStrategy.h +++ b/Core/Algorithms/inc/LocalMonodisperseApproximationStrategy.h @@ -22,9 +22,8 @@ public: LocalMonodisperseApproximationStrategy(); virtual ~LocalMonodisperseApproximationStrategy() {} - virtual void init(const std::vector<IFormFactor *> &form_factors, - const std::vector<double> &fractions, - const std::vector<IInterferenceFunction *> &interference_functions); + virtual void init(const SafePointerVector<FormFactorInfo> &form_factor_infos, + const SafePointerVector<IInterferenceFunction> &ifs); virtual double evaluate(const cvector_t &k_i, const Bin1DCVector &k_f_bin, double alpha_i, double alpha_f) const; private: diff --git a/Core/Algorithms/inc/SizeSpacingCorrelationApproximationStrategy.h b/Core/Algorithms/inc/SizeSpacingCorrelationApproximationStrategy.h index 9fcedfad6f8c1b577b760a1ad241171db3cc2396..9c9f1f3d45d6709863ed575988b96b0306e7679f 100644 --- a/Core/Algorithms/inc/SizeSpacingCorrelationApproximationStrategy.h +++ b/Core/Algorithms/inc/SizeSpacingCorrelationApproximationStrategy.h @@ -23,9 +23,8 @@ public: SizeSpacingCorrelationApproximationStrategy(double kappa); virtual ~SizeSpacingCorrelationApproximationStrategy() {} - virtual void init(const std::vector<IFormFactor *> &form_factors, - const std::vector<double> &fractions, - const std::vector<IInterferenceFunction *> &interference_functions); + virtual void init(const SafePointerVector<FormFactorInfo> &form_factor_infos, + const SafePointerVector<IInterferenceFunction> &ifs); virtual double evaluate(const cvector_t &k_i, const Bin1DCVector &k_f_bin, double alpha_i, double alpha_f) const; private: diff --git a/Core/Algorithms/inc/StrategyBuilder.h b/Core/Algorithms/inc/StrategyBuilder.h index 4594b352fabe9dd2a2a67fe6fe1e834e973a6423..9f98d712475c41f72b4febfe86607d1a1926d619 100644 --- a/Core/Algorithms/inc/StrategyBuilder.h +++ b/Core/Algorithms/inc/StrategyBuilder.h @@ -16,13 +16,17 @@ #include "SimulationParameters.h" #include "SafePointerVector.h" +#include "ICloneable.h" +#include "Types.h" -struct FormFactorInfo; +class FormFactorInfo; +class IInterferenceFunction; class IInterferenceFunctionStrategy; class LayerDecorator; class Experiment; class IDoubleToPairOfComplexMap; class ParticleInfo; +class IFormFactor; //- ------------------------------------------------------------------- //! @class LayerDecoratorStrategyBuilder @@ -62,8 +66,9 @@ private: SafePointerVector<IInterferenceFunction> m_ifs; }; -struct FormFactorInfo : public ICloneable +class FormFactorInfo : public ICloneable { +public: FormFactorInfo(); ~FormFactorInfo(); virtual FormFactorInfo *clone() const; diff --git a/Core/Algorithms/src/DWBASimulation.cpp b/Core/Algorithms/src/DWBASimulation.cpp index bba49d5559be00fcef754f48debcf78813a5f360..69d8b502ecdfa04de8bef947b78578b75c393469 100644 --- a/Core/Algorithms/src/DWBASimulation.cpp +++ b/Core/Algorithms/src/DWBASimulation.cpp @@ -3,15 +3,21 @@ DWBASimulation::DWBASimulation() : m_alpha_i(0) , m_thread_info() +, mp_experiment(0) { } DWBASimulation::~DWBASimulation() { + delete mp_experiment; } void DWBASimulation::init(const Experiment& experiment) { + if (mp_experiment != &experiment) { + delete mp_experiment; + mp_experiment = experiment.clone(); + } m_dwba_intensity.clear(); Detector detector = experiment.getDetector(); size_t detector_dimension = detector.getDimension(); @@ -25,6 +31,7 @@ void DWBASimulation::init(const Experiment& experiment) m_ki = beam.getCentralK(); kvector_t ki_real(m_ki.x().real(), m_ki.y().real(), m_ki.z().real()); m_alpha_i = std::asin(ki_real.z()/ki_real.mag()); + m_sim_params = experiment.getSimulationParameters(); } DWBASimulation *DWBASimulation::clone() const @@ -34,6 +41,7 @@ DWBASimulation *DWBASimulation::clone() const p_result->m_ki = m_ki; p_result->m_alpha_i = m_alpha_i; p_result->m_thread_info = m_thread_info; + if (mp_experiment) p_result->mp_experiment = mp_experiment->clone(); return p_result; } diff --git a/Core/Algorithms/src/DecouplingApproximationStrategy.cpp b/Core/Algorithms/src/DecouplingApproximationStrategy.cpp index 73e0acefa5ce8caf37aff6b61dd8cd8f12e5b435..767bd25c0bd82672c042e40ab502d96f385788fb 100644 --- a/Core/Algorithms/src/DecouplingApproximationStrategy.cpp +++ b/Core/Algorithms/src/DecouplingApproximationStrategy.cpp @@ -6,11 +6,10 @@ DecouplingApproximationStrategy::DecouplingApproximationStrategy() } void DecouplingApproximationStrategy::init( - const std::vector<IFormFactor*>& form_factors, - const std::vector<double>& fractions, - const std::vector<IInterferenceFunction*>& interference_functions) + const SafePointerVector<FormFactorInfo> &form_factor_infos, + const SafePointerVector<IInterferenceFunction> &ifs) { - IInterferenceFunctionStrategy::init(form_factors, fractions, interference_functions); + IInterferenceFunctionStrategy::init(form_factor_infos, ifs); if (!checkVectorSizes()) { throw ClassInitializationException("Wrong number of formfactors or interference functions for Decoupling Approximation."); } @@ -21,9 +20,9 @@ double DecouplingApproximationStrategy::evaluate(const cvector_t& k_i, { double intensity = 0.0; complex_t amplitude = complex_t(0.0, 0.0); - for (size_t i=0; i<m_form_factors.size(); ++i) { - complex_t ff = m_form_factors[i]->evaluate(k_i, k_f_bin, alpha_i, alpha_f); - double fraction = m_fractions[i]; + for (size_t i=0; i<m_ff_infos.size(); ++i) { + complex_t ff = m_ff_infos[i]->mp_ff->evaluate(k_i, k_f_bin, alpha_i, alpha_f); + double fraction = m_ff_infos[i]->m_abundance; amplitude += fraction*ff; intensity += fraction*(std::norm(ff)); } @@ -34,9 +33,8 @@ double DecouplingApproximationStrategy::evaluate(const cvector_t& k_i, bool DecouplingApproximationStrategy::checkVectorSizes() const { - size_t n_ffs = m_form_factors.size(); - size_t n_frs = m_fractions.size(); + size_t n_ffs = m_ff_infos.size(); size_t n_ifs = m_ifs.size(); - return (n_ffs==n_frs && n_ifs==1); + return (n_ffs>0 && n_ifs==1); } diff --git a/Core/Algorithms/src/Experiment.cpp b/Core/Algorithms/src/Experiment.cpp index cb8015f0e22b109e12a945601bb37401c3ef59f4..0abad47e455c62d2f40c2b70af15c01f613a6b09 100644 --- a/Core/Algorithms/src/Experiment.cpp +++ b/Core/Algorithms/src/Experiment.cpp @@ -16,14 +16,15 @@ Experiment::Experiment() } Experiment::Experiment(const Experiment &other) - : IParameterized(other), ICloneable() - , mp_sample(0) - , mp_sample_builder(other.mp_sample_builder) - , m_detector(other.m_detector) - , m_beam(other.m_beam) - , m_intensity_map() - , m_is_normalized(other.m_is_normalized) - , mp_options(other.mp_options) +: IParameterized(other), ICloneable() +, mp_sample(0) +, mp_sample_builder(other.mp_sample_builder) +, m_detector(other.m_detector) +, m_beam(other.m_beam) +, m_intensity_map() +, m_is_normalized(other.m_is_normalized) +, mp_options(other.mp_options) +, m_sim_params(other.m_sim_params) { if(other.mp_sample) mp_sample = other.mp_sample->clone(); m_intensity_map.copyFrom(other.m_intensity_map); @@ -31,40 +32,40 @@ Experiment::Experiment(const Experiment &other) } Experiment::Experiment(const ProgramOptions *p_options) - : IParameterized("Experiment") - , mp_sample(0) - , mp_sample_builder(0) - , m_detector() - , m_beam() - , m_intensity_map() - , m_is_normalized(false) - , mp_options(p_options) +: IParameterized("Experiment") +, mp_sample(0) +, mp_sample_builder(0) +, m_detector() +, m_beam() +, m_intensity_map() +, m_is_normalized(false) +, mp_options(p_options) { init_parameters(); } Experiment::Experiment(const ISample &p_sample, const ProgramOptions *p_options) - : IParameterized("Experiment") - , mp_sample(p_sample.clone()) - , mp_sample_builder(0) - , m_detector() - , m_beam() - , m_intensity_map() - , m_is_normalized(false) - , mp_options(p_options) +: IParameterized("Experiment") +, mp_sample(p_sample.clone()) +, mp_sample_builder(0) +, m_detector() +, m_beam() +, m_intensity_map() +, m_is_normalized(false) +, mp_options(p_options) { init_parameters(); } Experiment::Experiment(const ISampleBuilder* p_sample_builder, const ProgramOptions *p_options) - : IParameterized("Experiment") - , mp_sample(0) - , mp_sample_builder(p_sample_builder) - , m_detector() - , m_beam() - , m_intensity_map() - , m_is_normalized(false) - , mp_options(p_options) +: IParameterized("Experiment") +, mp_sample(0) +, mp_sample_builder(p_sample_builder) +, m_detector() +, m_beam() +, m_intensity_map() +, m_is_normalized(false) +, mp_options(p_options) { init_parameters(); } diff --git a/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp b/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp index 60198f8aa54c2f9d122286c7565d472ec42ae4b5..e8975b17f316fb93c8f722d0ba8f828e42fec5c9 100644 --- a/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp +++ b/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp @@ -9,11 +9,10 @@ IsGISAXSMorphologyFileStrategy::IsGISAXSMorphologyFileStrategy() } void IsGISAXSMorphologyFileStrategy::init( - const std::vector<IFormFactor*>& form_factors, - const std::vector<double>& fractions, - const std::vector<IInterferenceFunction*>& interference_functions) + const SafePointerVector<FormFactorInfo> &form_factor_infos, + const SafePointerVector<IInterferenceFunction> &ifs) { - IInterferenceFunctionStrategy::init(form_factors, fractions, interference_functions); + IInterferenceFunctionStrategy::init(form_factor_infos, ifs); if (!checkVectorSizes()) { throw ClassInitializationException( "Wrong number of formfactors or interference functions for IsGISAXS morphology file strategy."); @@ -45,16 +44,16 @@ double IsGISAXSMorphologyFileStrategy::evaluate(const cvector_t& k_i, // calculate form factors std::vector<complex_t> ff_values; - for (size_t i=0; i<m_form_factors.size(); ++i) { - ff_values.push_back(m_form_factors[i]->evaluate(k_i, k_f_bin, alpha_i, alpha_f)); - mean_ff += m_fractions[i]*ff_values[i]; + for (size_t i=0; i<m_ff_infos.size(); ++i) { + ff_values.push_back(m_ff_infos[i]->mp_ff->evaluate(k_i, k_f_bin, alpha_i, alpha_f)); + mean_ff += m_ff_infos[i]->m_abundance*ff_values[i]; } // coherent part complex_t coherent_amplitude = complex_t(0.0, 0.0); - for (size_t i=0; i<m_form_factors.size(); ++i) { + for (size_t i=0; i<m_ff_infos.size(); ++i) { complex_t phase = q.x()*m_x_positions[i] + q.y()*m_y_positions[i]; - double fraction = m_fractions[i]; + double fraction = m_ff_infos[i]->m_abundance; double hann_value = hannFunction(m_x_positions[i], m_y_positions[i]); coherent_amplitude += fraction*ff_values[i]*std::exp( complex_t(0.0, 1.0)*phase )*hann_value; } @@ -62,13 +61,15 @@ double IsGISAXSMorphologyFileStrategy::evaluate(const cvector_t& k_i, // diffuse part double diffuse_intensity = 0.0; - for (size_t i=0; i<m_form_factors.size(); ++i) { - diffuse_intensity += m_fractions[i]*std::norm(ff_values[i]); - for (size_t j=i+1; j<m_form_factors.size(); ++j) { + for (size_t i=0; i<m_ff_infos.size(); ++i) { + diffuse_intensity += m_ff_infos[i]->m_abundance*std::norm(ff_values[i]); + for (size_t j=i+1; j<m_ff_infos.size(); ++j) { double x_diff = m_x_positions[i]-m_x_positions[j]; double y_diff = m_y_positions[i]-m_y_positions[j]; complex_t phase = q.x()*x_diff + q.y()*y_diff; - diffuse_intensity += m_fractions[i]*m_fractions[j]*2.0*(ff_values[i]*std::conj(ff_values[j])*std::exp( complex_t(0.0, 1.0)*phase )).real(); + diffuse_intensity += m_ff_infos[i]->m_abundance * m_ff_infos[j]->m_abundance * + 2.0*(ff_values[i]*std::conj(ff_values[j]) * + std::exp( complex_t(0.0, 1.0)*phase )).real(); } } // // diffuse part from IsGISAXS --> seems to be wrong (contains only one probability in cross-products and lacks the factor 2) @@ -86,10 +87,9 @@ double IsGISAXSMorphologyFileStrategy::evaluate(const cvector_t& k_i, bool IsGISAXSMorphologyFileStrategy::checkVectorSizes() { - size_t n_ffs = m_form_factors.size(); - size_t n_frs = m_fractions.size(); + size_t n_ffs = m_ff_infos.size(); size_t n_ifs = m_ifs.size(); - return (n_ffs==n_frs && n_ifs==0); + return (n_ffs>0 && n_ifs==0); } double IsGISAXSMorphologyFileStrategy::hannFunction(double x, double y) const diff --git a/Core/Algorithms/src/LayerDecoratorDWBASimulation.cpp b/Core/Algorithms/src/LayerDecoratorDWBASimulation.cpp index 6b83904acb8fb4ef26913700c21a665e99dcebf4..230645cb65f0b6ff60d5991e638a3c9c78261d89 100644 --- a/Core/Algorithms/src/LayerDecoratorDWBASimulation.cpp +++ b/Core/Algorithms/src/LayerDecoratorDWBASimulation.cpp @@ -40,11 +40,9 @@ void LayerDecoratorDWBASimulation::run() IInterferenceFunctionStrategy *LayerDecoratorDWBASimulation::createAndInitStrategy() const { - std::vector<IFormFactor *> form_factors = createDWBAFormFactors(); - IInterferenceFunctionStrategy *p_strategy = mp_layer_decorator->createStrategy(form_factors); - for (size_t i=0; i<form_factors.size(); ++i) { - delete form_factors[i]; - } + LayerDecoratorStrategyBuilder builder(*mp_layer_decorator, *mp_experiment, m_sim_params); + if (mp_RT_function) builder.setReflectionTransmissionFunction(*mp_RT_function); + IInterferenceFunctionStrategy *p_strategy = builder.createStrategy(); return p_strategy; } diff --git a/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp b/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp index a680d2dedeea9b44a2bf5483d9cbac9a4b57e599..7ba5332df5e5732a977f60c0dcd0ac70e11ba816 100644 --- a/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp +++ b/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp @@ -6,11 +6,10 @@ LocalMonodisperseApproximationStrategy::LocalMonodisperseApproximationStrategy() } void LocalMonodisperseApproximationStrategy::init( - const std::vector<IFormFactor*>& form_factors, - const std::vector<double>& fractions, - const std::vector<IInterferenceFunction*>& interference_functions) + const SafePointerVector<FormFactorInfo> &form_factor_infos, + const SafePointerVector<IInterferenceFunction> &ifs) { - IInterferenceFunctionStrategy::init(form_factors, fractions, interference_functions); + IInterferenceFunctionStrategy::init(form_factor_infos, ifs); if (!checkVectorSizes()) { throw ClassInitializationException("Wrong number of formfactors or interference functions for Decoupling Approximation."); } @@ -20,10 +19,10 @@ double LocalMonodisperseApproximationStrategy::evaluate(const cvector_t& k_i, const Bin1DCVector& k_f_bin, double alpha_i, double alpha_f) const { double intensity = 0.0; - for (size_t i=0; i<m_form_factors.size(); ++i) { - complex_t ff = m_form_factors[i]->evaluate(k_i, k_f_bin, alpha_i, alpha_f); + for (size_t i=0; i<m_ff_infos.size(); ++i) { + complex_t ff = m_ff_infos[i]->mp_ff->evaluate(k_i, k_f_bin, alpha_i, alpha_f); double itf_function = m_ifs[i]->evaluate(k_i-k_f_bin.getMidPoint()); - double fraction = m_fractions[i]; + double fraction = m_ff_infos[i]->m_abundance; intensity += fraction*(itf_function*std::norm(ff)); } return intensity; @@ -31,8 +30,7 @@ double LocalMonodisperseApproximationStrategy::evaluate(const cvector_t& k_i, bool LocalMonodisperseApproximationStrategy::checkVectorSizes() { - size_t n_ffs = m_form_factors.size(); - size_t n_frs = m_fractions.size(); + size_t n_ffs = m_ff_infos.size(); size_t n_ifs = m_ifs.size(); - return (n_ffs==n_frs && n_ifs==n_ffs); + return (n_ffs>0 && n_ifs==n_ffs); } diff --git a/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp b/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp index ca498c5662b25266457cc1ad38d86c46d0e26ca2..5cde6340fc577e0eafb3856ddf790ca102f7b266 100644 --- a/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp +++ b/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp @@ -9,11 +9,10 @@ SizeSpacingCorrelationApproximationStrategy::SizeSpacingCorrelationApproximation } void SizeSpacingCorrelationApproximationStrategy::init( - const std::vector<IFormFactor*>& form_factors, - const std::vector<double>& fractions, - const std::vector<IInterferenceFunction*>& interference_functions) + const SafePointerVector<FormFactorInfo> &form_factor_infos, + const SafePointerVector<IInterferenceFunction> &ifs) { - IInterferenceFunctionStrategy::init(form_factors, fractions, interference_functions); + IInterferenceFunctionStrategy::init(form_factor_infos, ifs); if (!checkVectorSizes()) { throw ClassInitializationException("Wrong number of formfactors or interference functions for Decoupling Approximation."); } @@ -25,9 +24,9 @@ double SizeSpacingCorrelationApproximationStrategy::evaluate(const cvector_t& k_ { double qp = getqp(k_i, k_f_bin); double diffuse_intensity = 0.0; - for (size_t i=0; i<m_form_factors.size(); ++i) { - complex_t ff = m_form_factors[i]->evaluate(k_i, k_f_bin, alpha_i, alpha_f); - double fraction = m_fractions[i]; + for (size_t i=0; i<m_ff_infos.size(); ++i) { + complex_t ff = m_ff_infos[i]->mp_ff->evaluate(k_i, k_f_bin, alpha_i, alpha_f); + double fraction = m_ff_infos[i]->m_abundance; diffuse_intensity += fraction*(std::norm(ff)); } complex_t mcff = getMeanCharacteristicFF(k_i, k_f_bin, alpha_i, alpha_f); @@ -40,10 +39,9 @@ double SizeSpacingCorrelationApproximationStrategy::evaluate(const cvector_t& k_ bool SizeSpacingCorrelationApproximationStrategy::checkVectorSizes() const { - size_t n_ffs = m_form_factors.size(); - size_t n_frs = m_fractions.size(); + size_t n_ffs = m_ff_infos.size(); size_t n_ifs = m_ifs.size(); - return (n_ffs==n_frs && n_ifs==1); + return (n_ffs>0 && n_ifs==1); } complex_t SizeSpacingCorrelationApproximationStrategy::getMeanCharacteristicFF( @@ -52,8 +50,8 @@ complex_t SizeSpacingCorrelationApproximationStrategy::getMeanCharacteristicFF( { double qp = getqp(k_i, k_f_bin); complex_t result(0.0, 0.0); - for (size_t i=0; i<m_form_factors.size(); ++i) { - result += m_fractions[i]*m_form_factors[i]->evaluate(k_i, k_f_bin, alpha_i, alpha_f)* + for (size_t i=0; i<m_ff_infos.size(); ++i) { + result += m_ff_infos[i]->m_abundance*m_ff_infos[i]->mp_ff->evaluate(k_i, k_f_bin, alpha_i, alpha_f)* calculatePositionOffsetPhase(qp, m_kappa, i); } return result; @@ -65,8 +63,8 @@ complex_t SizeSpacingCorrelationApproximationStrategy::getMeanConjCharacteristic { double qp = getqp(k_i, k_f_bin); complex_t result(0.0, 0.0); - for (size_t i=0; i<m_form_factors.size(); ++i) { - result += m_fractions[i]*std::conj(m_form_factors[i]->evaluate(k_i, k_f_bin, alpha_i, alpha_f))* + for (size_t i=0; i<m_ff_infos.size(); ++i) { + result += m_ff_infos[i]->m_abundance*std::conj(m_ff_infos[i]->mp_ff->evaluate(k_i, k_f_bin, alpha_i, alpha_f))* calculatePositionOffsetPhase(qp, m_kappa, i); } return result; @@ -86,10 +84,10 @@ complex_t SizeSpacingCorrelationApproximationStrategy::getCharacteristicDistribu complex_t SizeSpacingCorrelationApproximationStrategy::getCharacteristicSizeCoupling( double qp, double kappa) const { - size_t n_frs = m_fractions.size(); + size_t n_frs = m_ff_infos.size(); complex_t result = complex_t(0.0, 0.0); for (size_t i=0; i<n_frs; ++i) { - result += m_fractions[i]* calculatePositionOffsetPhase(qp, kappa, i); + result += m_ff_infos[i]->m_abundance* calculatePositionOffsetPhase(qp, kappa, i); } return result; } @@ -97,7 +95,7 @@ complex_t SizeSpacingCorrelationApproximationStrategy::getCharacteristicSizeCoup complex_t SizeSpacingCorrelationApproximationStrategy::calculatePositionOffsetPhase( double qp, double kappa, size_t index) const { - return std::exp(complex_t(0.0, 1.0)*kappa*qp*(m_form_factors[index]->getRadius()-m_mean_radius)); + return std::exp(complex_t(0.0, 1.0)*kappa*qp*(m_ff_infos[index]->mp_ff->getRadius()-m_mean_radius)); } double SizeSpacingCorrelationApproximationStrategy::getqp(const cvector_t& k_i, @@ -112,7 +110,7 @@ double SizeSpacingCorrelationApproximationStrategy::getqp(const cvector_t& k_i, void SizeSpacingCorrelationApproximationStrategy::initMeanRadius() { m_mean_radius = 0.0; - for (size_t i=0; i<m_form_factors.size(); ++i) { - m_mean_radius += m_fractions[i]*m_form_factors[i]->getRadius(); + for (size_t i=0; i<m_ff_infos.size(); ++i) { + m_mean_radius += m_ff_infos[i]->m_abundance*m_ff_infos[i]->mp_ff->getRadius(); } } diff --git a/Core/Algorithms/src/StrategyBuilder.cpp b/Core/Algorithms/src/StrategyBuilder.cpp index 264859d62abf640e6287f50da344e4f4d9a9ad66..f175e5181b1e5cccce8ef3cd0b5bf75d9b721cbf 100644 --- a/Core/Algorithms/src/StrategyBuilder.cpp +++ b/Core/Algorithms/src/StrategyBuilder.cpp @@ -1,4 +1,11 @@ #include "StrategyBuilder.h" +#include "LayerDecorator.h" +#include "Experiment.h" +#include "IDoubleToComplexFunction.h" +#include "InterferenceFunctions.h" +#include "InterferenceFunctionStrategies.h" +#include "FormFactors.h" +#include "PositionParticleInfo.h" #include <cmath> @@ -32,7 +39,6 @@ IInterferenceFunctionStrategy* LayerDecoratorStrategyBuilder::createStrategy() { collectFormFactorInfos(); collectInterferenceFunctions(); - size_t n_particles = m_ff_infos.size(); size_t n_ifs = m_ifs.size(); IInterferenceFunctionStrategy *p_result(0); switch (m_sim_params.me_if_approx) @@ -44,7 +50,8 @@ IInterferenceFunctionStrategy* LayerDecoratorStrategyBuilder::createStrategy() p_result = new LocalMonodisperseApproximationStrategy(); break; case SimulationParameters::SSCA: - if (n_ifs<2) { + { + if (n_ifs<1) { throw Exceptions::ClassInitializationException( "SSCA requires an interference function"); } @@ -55,6 +62,7 @@ IInterferenceFunctionStrategy* LayerDecoratorStrategyBuilder::createStrategy() } p_result = new SizeSpacingCorrelationApproximationStrategy(kappa); break; + } default: throw Exceptions::ClassInitializationException( "Unknown interference function approximation"); @@ -125,6 +133,7 @@ FormFactorInfo *LayerDecoratorStrategyBuilder::createFormFactorInfo( p_ff_framework = ff_transformed; break; case SimulationParameters::DWBA: // Distorted Wave Born Approximation + { if (mp_RT_function==0) { throw Exceptions::ClassInitializationException( "R and T coefficients are necessary for DWBA"); @@ -134,6 +143,7 @@ FormFactorInfo *LayerDecoratorStrategyBuilder::createFormFactorInfo( p_dwba_ff->setReflectionTransmissionFunction(*mp_RT_function); p_ff_framework = p_dwba_ff; break; + } default: throw Exceptions::RuntimeErrorException("Framework must be BA or DWBA"); } diff --git a/Core/Core.pro b/Core/Core.pro index c869257114f47504442f0a4344415af9254af633..8001fb0480e1a4bee6a60b4f95d009549d30c525 100644 --- a/Core/Core.pro +++ b/Core/Core.pro @@ -34,6 +34,7 @@ SOURCES += \ Algorithms/src/IOutputDataNormalizer.cpp \ Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp \ Algorithms/src/LayerDecoratorDWBASimulation.cpp \ + Algorithms/src/StrategyBuilder.cpp \ Algorithms/src/LayerDWBASimulation.cpp \ Algorithms/src/LocalMonodisperseApproximationStrategy.cpp \ Algorithms/src/Mask.cpp \ @@ -149,6 +150,7 @@ HEADERS += \ Algorithms/inc/IFittingDataSelector.h \ Algorithms/inc/IIntensityFunction.h \ Algorithms/inc/IInterferenceFunctionStrategy.h \ + Algorithms/inc/InterferenceFunctionStrategies.h \ Algorithms/inc/IOutputDataNormalizer.h \ Algorithms/inc/IResolutionFunction2D.h \ Algorithms/inc/ISampleBuilder.h \ @@ -215,6 +217,7 @@ HEADERS += \ Samples/inc/IDispersalState.h \ Samples/inc/IInterferenceFunction.h \ Samples/inc/IMaterial.h \ + Samples/inc/InterferenceFunctions.h \ Samples/inc/InterferenceFunction1DParaCrystal.h \ Samples/inc/InterferenceFunction2DLattice.h \ Samples/inc/InterferenceFunction2DParaCrystal.h \ diff --git a/Core/Samples/inc/IDecoration.h b/Core/Samples/inc/IDecoration.h index d11e06f4a82f7923165572fb06437d0ac086bff1..fa549379ab70c29268a8ba8b0cdf4ab036d3e168 100644 --- a/Core/Samples/inc/IDecoration.h +++ b/Core/Samples/inc/IDecoration.h @@ -29,8 +29,6 @@ public: virtual ~IDecoration() {} virtual IDecoration *clone() const=0; - virtual IInterferenceFunctionStrategy *createStrategy( - const std::vector<IFormFactor *> &form_factors) const=0; //! Get number of particles virtual size_t getNumberOfParticles() const=0; diff --git a/Core/Samples/inc/InterferenceFunctions.h b/Core/Samples/inc/InterferenceFunctions.h new file mode 100644 index 0000000000000000000000000000000000000000..4f7fda923ba819562df35514655b34a894b6ec0c --- /dev/null +++ b/Core/Samples/inc/InterferenceFunctions.h @@ -0,0 +1,24 @@ +#ifndef INTERFERENCEFUNCTIONS_H_ +#define INTERFERENCEFUNCTIONS_H_ +// ******************************************************************** +// * The BornAgain project * +// * Simulation of neutron and x-ray scattering at grazing incidence * +// * * +// * LICENSE AND DISCLAIMER * +// * Lorem ipsum dolor sit amet, consectetur adipiscing elit. Mauris * +// * eget quam orci. Quisque porta varius dui, quis posuere nibh * +// * mollis quis. Mauris commodo rhoncus porttitor. * +// ******************************************************************** +//! @file InterferenceFunctions.h +//! @brief Includes interference functions headers +//! @author Scientific Computing Group at FRM II +//! @date Jan 25, 2013 + +#include "IInterferenceFunction.h" +#include "InterferenceFunctionNone.h" +#include "InterferenceFunction1DParaCrystal.h" +#include "InterferenceFunction2DLattice.h" +#include "InterferenceFunction2DParaCrystal.h" + + +#endif /* INTERFERENCEFUNCTIONS_H_ */ diff --git a/Core/Samples/inc/IsGISAXSMorphologyFileDecoration.h b/Core/Samples/inc/IsGISAXSMorphologyFileDecoration.h index dd1f1d31698026e34b760c6288d570e09e2074e7..db6a6fbc235d659cdb52f0b1c2d1fa4e068339d6 100644 --- a/Core/Samples/inc/IsGISAXSMorphologyFileDecoration.h +++ b/Core/Samples/inc/IsGISAXSMorphologyFileDecoration.h @@ -73,9 +73,6 @@ public: /// get interference function with index const IInterferenceFunction* getInterferenceFunction(size_t index) const; - /// create interference function strategy - IInterferenceFunctionStrategy *createStrategy(const std::vector<IFormFactor *> &form_factors) const; - /// get surface density of all particles double getTotalParticleSurfaceDensity() const { return m_total_particle_surface_density; } @@ -104,6 +101,10 @@ private: registerChild(child); } + //! initialize form factor infos + void initializeFormFactorInfos(SafePointerVector<FormFactorInfo> &ff_infos, + const std::vector<IFormFactor*>& form_factors) const; + SafePointerVector<PositionParticleInfo> m_particles; ///< Vector of the types of particles SafePointerVector<IInterferenceFunction> m_interference_functions; diff --git a/Core/Samples/inc/LayerDecorator.h b/Core/Samples/inc/LayerDecorator.h index 3f05bd5880883f1a29317988ab8a2103b6d7ae01..46e1dbd31a87b588c1e2c5f77bbb2b4b27bcec32 100644 --- a/Core/Samples/inc/LayerDecorator.h +++ b/Core/Samples/inc/LayerDecorator.h @@ -77,13 +77,6 @@ public: return 0.0; } - virtual IInterferenceFunctionStrategy *createStrategy(const std::vector<IFormFactor *> &form_factors) const { - if (mp_decoration) { - return mp_decoration->createStrategy(form_factors); - } - throw NullPointerException("No decoration present in LaeyerDecorator."); - } - protected: LayerDecorator(const LayerDecorator &layer); diff --git a/Core/Samples/inc/ParticleDecoration.h b/Core/Samples/inc/ParticleDecoration.h index 6b51bf63094323f3dedf3f14c4162d3d91c47c47..cfede2a95e9020d23e76ae568ded81344fb9952e 100644 --- a/Core/Samples/inc/ParticleDecoration.h +++ b/Core/Samples/inc/ParticleDecoration.h @@ -72,10 +72,6 @@ public: /// Get interference function with index const IInterferenceFunction* getInterferenceFunction(size_t index) const; - /// Create interference function strategy - virtual IInterferenceFunctionStrategy *createStrategy( - const std::vector<IFormFactor *> &form_factors) const; - private: //! adding particle information with simultaneous registration in parent class void addAndRegisterParticleInfo(ParticleInfo *child) diff --git a/Core/Samples/src/IsGISAXSMorphologyFileDecoration.cpp b/Core/Samples/src/IsGISAXSMorphologyFileDecoration.cpp index 4d8c6fc4e5cec68c41006632aa9377897e3e2592..7ad7d0c6f114991bd5c814a8c0671652a27ff2c6 100644 --- a/Core/Samples/src/IsGISAXSMorphologyFileDecoration.cpp +++ b/Core/Samples/src/IsGISAXSMorphologyFileDecoration.cpp @@ -92,24 +92,38 @@ const IInterferenceFunction* IsGISAXSMorphologyFileDecoration::getInterferenceFu throw OutOfBoundsException("IsGISAXSMorphologyFileDecoration::getInterferenceFunction() -> Not so many interference functions in this decoration."); } -IInterferenceFunctionStrategy* IsGISAXSMorphologyFileDecoration::createStrategy( +//IInterferenceFunctionStrategy* IsGISAXSMorphologyFileDecoration::createStrategy( +// const std::vector<IFormFactor*>& form_factors) const +//{ +// SafePointerVector<FormFactorInfo> ff_infos; +// initializeFormFactorInfos(ff_infos, form_factors); +// IsGISAXSMorphologyFileStrategy *p_strategy = new IsGISAXSMorphologyFileStrategy(); +// p_strategy->init(ff_infos, m_interference_functions); +// +// // particle positions +// std::vector<double> x_positions; +// std::vector<double> y_positions; +// for (size_t i=0; i<m_particles.size(); ++i) { +// kvector_t position = m_particles[i]->getPosition(); +// x_positions.push_back(position.x()); +// y_positions.push_back(position.y()); +// } +// p_strategy->initPositions(x_positions, y_positions); +// return p_strategy; +//} + +void IsGISAXSMorphologyFileDecoration::initializeFormFactorInfos( + SafePointerVector<FormFactorInfo>& ff_infos, const std::vector<IFormFactor*>& form_factors) const { - std::vector<double> fractions; - for (size_t i=0; i<m_particles.size(); ++i) { - fractions.push_back(m_particles[i]->getAbundance()/m_total_abundance); - } - IsGISAXSMorphologyFileStrategy *p_strategy = new IsGISAXSMorphologyFileStrategy(); - p_strategy->init(form_factors, fractions, m_interference_functions.getSTLVector()); - - // particle positions - std::vector<double> x_positions; - std::vector<double> y_positions; + if (ff_infos.size()) ff_infos.clear(); for (size_t i=0; i<m_particles.size(); ++i) { + FormFactorInfo *p_ff_info = new FormFactorInfo(); + p_ff_info->m_abundance = m_particles[i]->getAbundance()/m_total_abundance; + p_ff_info->mp_ff = form_factors[i]->clone(); kvector_t position = m_particles[i]->getPosition(); - x_positions.push_back(position.x()); - y_positions.push_back(position.y()); + p_ff_info->m_pos_x = position.x(); + p_ff_info->m_pos_y = position.y(); + ff_infos.push_back(p_ff_info); } - p_strategy->initPositions(x_positions, y_positions); - return p_strategy; } diff --git a/Core/Samples/src/ParticleDecoration.cpp b/Core/Samples/src/ParticleDecoration.cpp index 1f6333244bc51dd0ba31479ccd5855b5691c645d..efbd35d3cd21d517d8b2ef046e08465317e79c55 100644 --- a/Core/Samples/src/ParticleDecoration.cpp +++ b/Core/Samples/src/ParticleDecoration.cpp @@ -120,40 +120,3 @@ const IInterferenceFunction* ParticleDecoration::getInterferenceFunction(size_t } throw OutOfBoundsException("ParticleDecoration::getInterferenceFunction() -> Not so many interference functions in this decoration."); } - -/* ************************************************************************* */ -// create strategy -/* ************************************************************************* */ -IInterferenceFunctionStrategy* ParticleDecoration::createStrategy( - const std::vector<IFormFactor*>& form_factors) const -{ - std::vector<double> fractions; - for (size_t i=0; i<m_particles.size(); ++i) { - fractions.push_back(getAbundanceFractionOfParticle(i)); - } - IInterferenceFunctionStrategy *p_strategy; - size_t n_particles = m_particles.size(); - size_t n_ifs = m_interference_functions.size(); - if (n_ifs==1) { - const InterferenceFunction1DParaCrystal *p_iff = dynamic_cast<const InterferenceFunction1DParaCrystal *>( - m_interference_functions[0]); - if (p_iff == 0 || p_iff->getKappa() == 0.0) { - p_strategy = new DecouplingApproximationStrategy(); - } - else { - p_strategy = new SizeSpacingCorrelationApproximationStrategy(p_iff->getKappa()); - } - } - else if (n_ifs==n_particles) { - p_strategy = new LocalMonodisperseApproximationStrategy(); - } - else { - std::ostringstream ostr; - ostr << "ParticleDecoration::createStrategy() -> Error! Could not create interference function strategy with given parameters "; - ostr << "n_particles:" << n_particles << " n_interference_function:" << n_ifs << "."; - throw ClassInitializationException(ostr.str()); - } - p_strategy->init(form_factors, fractions, m_interference_functions.getSTLVector()); - return p_strategy; -} - diff --git a/Examples/IsGISAXS_examples/ex-7/this_morphology.ima b/Examples/IsGISAXS_examples/ex-7/this_morphology.ima index a0fb8717f90508e80cf63ef2d7a223e9f5c972d5..f0fd94dd6f4e18cfed0e55094d24afda199cb660 100644 --- a/Examples/IsGISAXS_examples/ex-7/this_morphology.ima +++ b/Examples/IsGISAXS_examples/ex-7/this_morphology.ima @@ -1,100 +1,100 @@ -4.3505429756e+01 4.3504984960e+01 4.3503650586e+01 4.3501426678e+01 4.3498313310e+01 4.3494310585e+01 4.3489418633e+01 4.3483637616e+01 4.3476967725e+01 4.3469409180e+01 4.3460962229e+01 4.3451627152e+01 4.3441404256e+01 4.3430293878e+01 4.3418296385e+01 4.3405412174e+01 4.3391641670e+01 4.3376985328e+01 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