diff --git a/App/src/StandardSamples.cpp b/App/src/StandardSamples.cpp
index b3885c3dc0a08d3bcc100c84e7fc643aa1ef54bf..482e2c69b800eb6597c858fc5863b4936d0e21d1 100644
--- a/App/src/StandardSamples.cpp
+++ b/App/src/StandardSamples.cpp
@@ -13,6 +13,7 @@
#include "Crystal.h"
#include "MesoCrystal.h"
#include "InterferenceFunction1DParaCrystal.h"
+#include "InterferenceFunction2DLattice.h"
#include "InterferenceFunction2DParaCrystal.h"
#include "FormFactorWeighted.h"
#include "StochasticGaussian.h"
@@ -574,9 +575,27 @@ ISample *StandardSamples::IsGISAXS6_lattice()
air_layer.setMaterial(p_air_material);
Layer substrate_layer;
substrate_layer.setMaterial(p_substrate_material);
- IInterferenceFunction *p_interference_function = new InterferenceFunction1DParaCrystal(20.0*Units::nanometer,7*Units::nanometer, 1e3*Units::nanometer);
- ParticleDecoration particle_decoration( new Particle(n_particle, new FormFactorCylinder(5*Units::nanometer, 5*Units::nanometer)));
+ Lattice2DIFParameters lattice_params = {
+ 10.0*Units::nanometer, // L1
+ 10.0*Units::nanometer, // L2
+ 90.0*Units::degree, // lattice angle
+ 0.0*Units::degree, // lattice orientation
+ 20000.0*Units::nanometer, // domain size 1
+ 20000.0*Units::nanometer, // domain size 2
+ 300.0*Units::nanometer/2.0/M_PI, // correlation length 1
+ 100.0*Units::nanometer/2.0/M_PI // correlation length 2
+ };
+ InterferenceFunction2DLattice *p_interference_function = new InterferenceFunction2DLattice(lattice_params);
+ FTDistribution2DCauchy pdf(300.0*Units::nanometer/2.0/M_PI, 100.0*Units::nanometer/2.0/M_PI);
+ p_interference_function->setProbabilityDistribution(pdf);
+
+ FormFactorCylinder ff_cyl(5.0*Units::nanometer, 5.0*Units::nanometer);
+ ParticleDecoration particle_decoration( new Particle(n_particle, ff_cyl.clone()));
particle_decoration.addInterferenceFunction(p_interference_function);
+ kvector_t position_2(5.0*Units::nanometer, 5.0*Units::nanometer, 0.0);
+ Particle *p_particle_2 = new Particle(n_particle, new FormFactorDecoratorPositionFactor(ff_cyl, position_2));
+ particle_decoration.addParticle( p_particle_2, 0.0, 1.0 );
+ particle_decoration.addInterferenceFunction(p_interference_function->clone());
LayerDecorator air_layer_decorator(air_layer, particle_decoration);
p_multi_layer->addLayer(air_layer_decorator);
diff --git a/Core/Algorithms/inc/IInterferenceFunctionStrategy.h b/Core/Algorithms/inc/IInterferenceFunctionStrategy.h
index f984a8067be5dd702eaee2f9663123ec28653900..8914ecb9fc0204f206c390a9fdb94a56345cf57e 100644
--- a/Core/Algorithms/inc/IInterferenceFunctionStrategy.h
+++ b/Core/Algorithms/inc/IInterferenceFunctionStrategy.h
@@ -19,29 +19,28 @@
#include "IInterferenceFunction.h"
#include "Bin.h"
#include "SafePointerVector.h"
+#include "StrategyBuilder.h"
#include <vector>
class IInterferenceFunctionStrategy
{
public:
- virtual ~IInterferenceFunctionStrategy();
+ 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:
- void deleteVectors();
- SafePointerVector<IFormFactor> m_form_factors; //!< Includes Scattering Length Density
- std::vector<double> m_fractions;
- SafePointerVector<IInterferenceFunction> m_interference_functions;
+ 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 IInterferenceFunctionStrategy::~IInterferenceFunctionStrategy()
-{
-}
-
inline void IInterferenceFunctionStrategy::init(
const std::vector<IFormFactor*>& form_factors,
const std::vector<double>& fractions,
@@ -52,10 +51,18 @@ inline void IInterferenceFunctionStrategy::init(
for (size_t i=0; i<form_factors.size(); ++i) {
m_form_factors.push_back(form_factors[i]->clone());
}
- m_interference_functions.clear();
+ m_ifs.clear();
for (size_t i=0; i<interference_functions.size(); ++i) {
- m_interference_functions.push_back(interference_functions[i]->clone());
+ m_ifs.push_back(interference_functions[i]->clone());
}
}
+inline void IInterferenceFunctionStrategy::init(
+ const SafePointerVector<FormFactorInfo> &form_factor_infos,
+ const SafePointerVector<IInterferenceFunction> &ifs)
+{
+ m_ff_infos = form_factor_infos;
+ m_ifs = ifs;
+}
+
#endif /* IINTERFERENCEFUNCTIONSTRATEGY_H_ */
diff --git a/Core/Algorithms/inc/SimulationParameters.h b/Core/Algorithms/inc/SimulationParameters.h
new file mode 100644
index 0000000000000000000000000000000000000000..fd4fe584d29840d009eb21d02fc74a458c742e66
--- /dev/null
+++ b/Core/Algorithms/inc/SimulationParameters.h
@@ -0,0 +1,38 @@
+#ifndef SIMULATIONPARAMETERS_H_
+#define SIMULATIONPARAMETERS_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 SimulationParameters.h
+//! @brief Definition of SimulationParameters class
+//! @author Scientific Computing Group at FRM II
+//! @date Jan 24, 2013
+
+//- -------------------------------------------------------------------
+//! @class SimulationParameters
+//! @brief Definition of parameter class collecting the different
+//! options for simulation
+//- -------------------------------------------------------------------
+class SimulationParameters
+{
+public:
+ SimulationParameters();
+ enum EFramework { DWBA, BA } me_framework;
+ enum EInterferenceApproximation { DA, LMA, SSCA } me_if_approx;
+ enum ELatticeType { NONE, LATTICE, PARA1D, PARA1DFINITE } me_lattice_type;
+};
+
+inline SimulationParameters::SimulationParameters()
+: me_framework(DWBA)
+, me_if_approx(DA)
+, me_lattice_type(NONE)
+{
+}
+
+#endif /* SIMULATIONPARAMETERS_H_ */
diff --git a/Core/Algorithms/inc/StrategyBuilder.h b/Core/Algorithms/inc/StrategyBuilder.h
new file mode 100644
index 0000000000000000000000000000000000000000..4594b352fabe9dd2a2a67fe6fe1e834e973a6423
--- /dev/null
+++ b/Core/Algorithms/inc/StrategyBuilder.h
@@ -0,0 +1,75 @@
+#ifndef STRATEGYBUILDER_H_
+#define STRATEGYBUILDER_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 LayerDecoratorStrategyBuilder.h
+//! @brief Definition of LayerDecoratorStrategyBuilder class
+//! @author Scientific Computing Group at FRM II
+//! @date Jan 24, 2013
+
+#include "SimulationParameters.h"
+#include "SafePointerVector.h"
+
+struct FormFactorInfo;
+class IInterferenceFunctionStrategy;
+class LayerDecorator;
+class Experiment;
+class IDoubleToPairOfComplexMap;
+class ParticleInfo;
+
+//- -------------------------------------------------------------------
+//! @class LayerDecoratorStrategyBuilder
+//! @brief Definition of methods to generate a simulation strategy from
+//! a LayerDecorator and SimulationParameters
+//- -------------------------------------------------------------------
+class LayerDecoratorStrategyBuilder
+{
+public:
+ LayerDecoratorStrategyBuilder(const LayerDecorator &decorated_layer,
+ const Experiment &experiment, const SimulationParameters &sim_params);
+ virtual ~LayerDecoratorStrategyBuilder();
+
+ //! set R and T coefficient map for DWBA simulation
+ void setReflectionTransmissionFunction(const IDoubleToPairOfComplexMap &rt_map);
+
+ //! create a strategy object which is able to calculate the scattering for fixed k_f
+ virtual IInterferenceFunctionStrategy *createStrategy();
+protected:
+ LayerDecorator *mp_layer_decorator; //!< decorated layer
+ Experiment *mp_experiment; //!< experiment
+ SimulationParameters m_sim_params; //!< simulation parameters
+ IDoubleToPairOfComplexMap *mp_RT_function; //!< R and T coefficients for DWBA
+private:
+ //! collect the formfactor info of all particles in the decoration and decorate
+ //! these for DWBA when needed
+ void collectFormFactorInfos();
+ //! collect the interference functions
+ void collectInterferenceFunctions();
+ //! retrieve wavelength from experiment
+ double getWavelength();
+ //! create formfactor info for single particle
+ FormFactorInfo *createFormFactorInfo(const ParticleInfo *p_particle_info,
+ complex_t n_ambient_refractive_index, complex_t factor) const;
+
+ SafePointerVector<FormFactorInfo> m_ff_infos;
+ SafePointerVector<IInterferenceFunction> m_ifs;
+};
+
+struct FormFactorInfo : public ICloneable
+{
+ FormFactorInfo();
+ ~FormFactorInfo();
+ virtual FormFactorInfo *clone() const;
+ IFormFactor *mp_ff;
+ double m_pos_x, m_pos_y;
+ double m_abundance;
+};
+
+#endif /* STRATEGYBUILDER_H_ */
diff --git a/Core/Algorithms/src/DecouplingApproximationStrategy.cpp b/Core/Algorithms/src/DecouplingApproximationStrategy.cpp
index c567f73a806be06e5da0dd7e98c8f7ee194ffcac..73e0acefa5ce8caf37aff6b61dd8cd8f12e5b435 100644
--- a/Core/Algorithms/src/DecouplingApproximationStrategy.cpp
+++ b/Core/Algorithms/src/DecouplingApproximationStrategy.cpp
@@ -28,7 +28,7 @@ double DecouplingApproximationStrategy::evaluate(const cvector_t& k_i,
intensity += fraction*(std::norm(ff));
}
double amplitude_norm = std::norm(amplitude);
- double itf_function = m_interference_functions[0]->evaluate(k_i-k_f_bin.getMidPoint());
+ double itf_function = m_ifs[0]->evaluate(k_i-k_f_bin.getMidPoint());
return intensity + amplitude_norm*(itf_function-1.0);
}
@@ -36,7 +36,7 @@ bool DecouplingApproximationStrategy::checkVectorSizes() const
{
size_t n_ffs = m_form_factors.size();
size_t n_frs = m_fractions.size();
- size_t n_ifs = m_interference_functions.size();
+ size_t n_ifs = m_ifs.size();
return (n_ffs==n_frs && n_ifs==1);
}
diff --git a/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp b/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp
index 212dda66681eb4aaa5cb6988285e1ca201f0b7b1..60198f8aa54c2f9d122286c7565d472ec42ae4b5 100644
--- a/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp
+++ b/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp
@@ -88,7 +88,7 @@ bool IsGISAXSMorphologyFileStrategy::checkVectorSizes()
{
size_t n_ffs = m_form_factors.size();
size_t n_frs = m_fractions.size();
- size_t n_ifs = m_interference_functions.size();
+ size_t n_ifs = m_ifs.size();
return (n_ffs==n_frs && n_ifs==0);
}
diff --git a/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp b/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp
index 0d980249f205325a4084c58353e5c1e2520776cd..a680d2dedeea9b44a2bf5483d9cbac9a4b57e599 100644
--- a/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp
+++ b/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp
@@ -22,7 +22,7 @@ double LocalMonodisperseApproximationStrategy::evaluate(const cvector_t& k_i,
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);
- double itf_function = m_interference_functions[i]->evaluate(k_i-k_f_bin.getMidPoint());
+ double itf_function = m_ifs[i]->evaluate(k_i-k_f_bin.getMidPoint());
double fraction = m_fractions[i];
intensity += fraction*(itf_function*std::norm(ff));
}
@@ -33,6 +33,6 @@ bool LocalMonodisperseApproximationStrategy::checkVectorSizes()
{
size_t n_ffs = m_form_factors.size();
size_t n_frs = m_fractions.size();
- size_t n_ifs = m_interference_functions.size();
+ size_t n_ifs = m_ifs.size();
return (n_ffs==n_frs && n_ifs==n_ffs);
}
diff --git a/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp b/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp
index 73a7367555ff3eaeac74ce9587380821fcad1cee..ca498c5662b25266457cc1ad38d86c46d0e26ca2 100644
--- a/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp
+++ b/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp
@@ -42,7 +42,7 @@ bool SizeSpacingCorrelationApproximationStrategy::checkVectorSizes() const
{
size_t n_ffs = m_form_factors.size();
size_t n_frs = m_fractions.size();
- size_t n_ifs = m_interference_functions.size();
+ size_t n_ifs = m_ifs.size();
return (n_ffs==n_frs && n_ifs==1);
}
@@ -76,7 +76,7 @@ complex_t SizeSpacingCorrelationApproximationStrategy::getCharacteristicDistribu
double qp) const
{
const InterferenceFunction1DParaCrystal *p_iff = dynamic_cast<const InterferenceFunction1DParaCrystal *>(
- m_interference_functions[0]);
+ m_ifs[0]);
if (p_iff==0) {
throw ClassInitializationException("Wrong interference function for SSCA");
}
diff --git a/Core/Algorithms/src/StrategyBuilder.cpp b/Core/Algorithms/src/StrategyBuilder.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..264859d62abf640e6287f50da344e4f4d9a9ad66
--- /dev/null
+++ b/Core/Algorithms/src/StrategyBuilder.cpp
@@ -0,0 +1,174 @@
+#include "StrategyBuilder.h"
+
+#include <cmath>
+
+LayerDecoratorStrategyBuilder::LayerDecoratorStrategyBuilder(
+ const LayerDecorator &decorated_layer, const Experiment &experiment,
+ const SimulationParameters &sim_params)
+: mp_layer_decorator(decorated_layer.clone())
+, mp_experiment(experiment.clone())
+, m_sim_params(sim_params)
+, mp_RT_function(0)
+{
+}
+
+LayerDecoratorStrategyBuilder::~LayerDecoratorStrategyBuilder()
+{
+ delete mp_layer_decorator;
+ delete mp_experiment;
+ delete mp_RT_function;
+}
+
+void LayerDecoratorStrategyBuilder::setReflectionTransmissionFunction(
+ const IDoubleToPairOfComplexMap& rt_map)
+{
+ if (mp_RT_function != &rt_map) {
+ delete mp_RT_function;
+ mp_RT_function = rt_map.clone();
+ }
+}
+
+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)
+ {
+ case SimulationParameters::DA:
+ p_result = new DecouplingApproximationStrategy();
+ break;
+ case SimulationParameters::LMA:
+ p_result = new LocalMonodisperseApproximationStrategy();
+ break;
+ case SimulationParameters::SSCA:
+ if (n_ifs<2) {
+ throw Exceptions::ClassInitializationException(
+ "SSCA requires an interference function");
+ }
+ double kappa = m_ifs[0]->getKappa();
+ if (kappa<=0.0) {
+ throw Exceptions::ClassInitializationException(
+ "SSCA requires a strictly positive coupling value");
+ }
+ p_result = new SizeSpacingCorrelationApproximationStrategy(kappa);
+ break;
+ default:
+ throw Exceptions::ClassInitializationException(
+ "Unknown interference function approximation");
+ }
+ if (!p_result) {
+ throw Exceptions::ClassInitializationException(
+ "Could not create appropriate strategy");
+ }
+ p_result->init(m_ff_infos, m_ifs);
+ return p_result;
+}
+
+void LayerDecoratorStrategyBuilder::collectFormFactorInfos()
+{
+ m_ff_infos.clear();
+ const IDecoration *p_decoration = mp_layer_decorator->getDecoration();
+ complex_t n_layer = mp_layer_decorator->getRefractiveIndex();
+ double wavelength = getWavelength();
+ complex_t wavevector_scattering_factor = M_PI/wavelength/wavelength;
+ size_t number_of_particles = p_decoration->getNumberOfParticles();
+ for (size_t particle_index=0; particle_index<number_of_particles; ++particle_index) {
+ const ParticleInfo *p_particle_info = p_decoration->getParticleInfo(particle_index);
+ FormFactorInfo *p_ff_info = createFormFactorInfo(p_particle_info, n_layer,
+ wavevector_scattering_factor);
+ m_ff_infos.push_back(p_ff_info);
+ }
+ return;
+}
+
+void LayerDecoratorStrategyBuilder::collectInterferenceFunctions()
+{
+ m_ifs.clear();
+ if (mp_layer_decorator->getDecoration()->getNumberOfInterferenceFunctions()) {
+ m_ifs = mp_layer_decorator->getDecoration()->getInterferenceFunctions();
+ }
+ else m_ifs.push_back(new InterferenceFunctionNone);
+}
+
+double LayerDecoratorStrategyBuilder::getWavelength()
+{
+ cvector_t ki = mp_experiment->getBeam().getCentralK();
+ kvector_t ki_real(ki.x().real(), ki.y().real(), ki.z().real());
+ return 2.0*M_PI/ki_real.mag();
+}
+
+FormFactorInfo *LayerDecoratorStrategyBuilder::createFormFactorInfo(
+ const ParticleInfo *p_particle_info, complex_t n_ambient_refractive_index,
+ complex_t factor) const
+{
+ FormFactorInfo *p_result = new FormFactorInfo;
+ Particle *p_particle_clone = p_particle_info->getParticle()->clone();
+ const Geometry::Transform3D *p_transform = p_particle_info->getTransform3D();
+
+ // formfactor
+ p_particle_clone->setAmbientRefractiveIndex(n_ambient_refractive_index);
+ IFormFactor *ff_particle = p_particle_clone->createFormFactor();
+ delete p_particle_clone;
+ IFormFactor *ff_transformed(0);
+ if(p_transform) {
+ ff_transformed = new FormFactorDecoratorTransformation(ff_particle, new Geometry::Transform3D(*p_transform));
+ } else{
+ ff_transformed = ff_particle;
+ }
+ IFormFactor *p_ff_framework(0);
+ switch (m_sim_params.me_framework)
+ {
+ case SimulationParameters::BA: // Born Approximation
+ 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");
+ }
+ double depth = p_particle_info->getDepth();
+ FormFactorDWBAConstZ *p_dwba_ff = new FormFactorDWBAConstZ(ff_transformed, depth);
+ p_dwba_ff->setReflectionTransmissionFunction(*mp_RT_function);
+ p_ff_framework = p_dwba_ff;
+ break;
+ default:
+ throw Exceptions::RuntimeErrorException("Framework must be BA or DWBA");
+ }
+ FormFactorDecoratorFactor *p_ff = new FormFactorDecoratorFactor(p_ff_framework, factor);
+ p_result->mp_ff = p_ff;
+ // Other info (position and abundance
+ const PositionParticleInfo *p_pos_particle_info = dynamic_cast<const PositionParticleInfo *>(p_particle_info);
+ if (p_pos_particle_info) {
+ kvector_t position = p_pos_particle_info->getPosition();
+ p_result->m_pos_x = position.x();
+ p_result->m_pos_y = position.y();
+ }
+ p_result->m_abundance = p_particle_info->getAbundance();
+ return p_result;
+}
+
+FormFactorInfo::FormFactorInfo()
+: mp_ff(0)
+, m_pos_x(0.0)
+, m_pos_y(0.0)
+, m_abundance(0.0)
+{
+}
+
+FormFactorInfo::~FormFactorInfo()
+{
+ delete mp_ff;
+}
+
+FormFactorInfo* FormFactorInfo::clone() const
+{
+ FormFactorInfo *p_result = new FormFactorInfo();
+ p_result->m_abundance = m_abundance;
+ p_result->m_pos_x = m_pos_x;
+ p_result->m_pos_y = m_pos_y;
+ p_result->mp_ff = mp_ff->clone();
+ return p_result;
+}
diff --git a/Core/Core.pro b/Core/Core.pro
index 3964544b9db6de432d4145950e5b73ebb623a3ad..c869257114f47504442f0a4344415af9254af633 100644
--- a/Core/Core.pro
+++ b/Core/Core.pro
@@ -76,6 +76,7 @@ SOURCES += \
Samples/src/ICompositeSample.cpp \
Samples/src/IMaterial.cpp \
Samples/src/InterferenceFunction1DParaCrystal.cpp \
+ Samples/src/InterferenceFunction2DLattice.cpp \
Samples/src/InterferenceFunction2DParaCrystal.cpp \
Samples/src/ISample.cpp \
Samples/src/IsGISAXSMorphologyFileDecoration.cpp \
@@ -163,7 +164,9 @@ HEADERS += \
Algorithms/inc/MultiLayerRoughnessDWBASimulation.h \
Algorithms/inc/OpticalFresnel.h \
Algorithms/inc/ResolutionFunction2DSimple.h \
+ Algorithms/inc/SimulationParameters.h \
Algorithms/inc/SizeSpacingCorrelationApproximationStrategy.h \
+ Algorithms/inc/StrategyBuilder.h \
Algorithms/inc/ThreadInfo.h \
\
FormFactors/inc/FormFactorBox.h \
@@ -213,6 +216,7 @@ HEADERS += \
Samples/inc/IInterferenceFunction.h \
Samples/inc/IMaterial.h \
Samples/inc/InterferenceFunction1DParaCrystal.h \
+ Samples/inc/InterferenceFunction2DLattice.h \
Samples/inc/InterferenceFunction2DParaCrystal.h \
Samples/inc/InterferenceFunctionNone.h \
Samples/inc/IRoughness.h \
@@ -220,6 +224,7 @@ HEADERS += \
Samples/inc/ISelectionRule.h \
Samples/inc/IsGISAXSMorphologyFileDecoration.h \
Samples/inc/Lattice.h \
+ Samples/inc/Lattice2DIFParameters.h \
Samples/inc/LatticeBasis.h \
Samples/inc/Layer.h \
Samples/inc/LayerDecorator.h \
diff --git a/Core/Samples/inc/IDecoration.h b/Core/Samples/inc/IDecoration.h
index c6eef3cd6d88c3267aedb6d787bc092af020f91f..d11e06f4a82f7923165572fb06437d0ac086bff1 100644
--- a/Core/Samples/inc/IDecoration.h
+++ b/Core/Samples/inc/IDecoration.h
@@ -15,9 +15,12 @@
//! @date Jun 22, 2012
#include "ICompositeSample.h"
-#include "IInterferenceFunctionStrategy.h"
#include "IFormFactor.h"
#include "ParticleInfo.h"
+#include "SafePointerVector.h"
+
+class IInterferenceFunctionStrategy;
+class IInterferenceFunction;
class IDecoration : public ICompositeSample
{
@@ -29,16 +32,22 @@ public:
virtual IInterferenceFunctionStrategy *createStrategy(
const std::vector<IFormFactor *> &form_factors) const=0;
- /// Get number of particles
+ //! Get number of particles
virtual size_t getNumberOfParticles() const=0;
- /// get information about particle with index
+ //! get information about particle with index
virtual const ParticleInfo *getParticleInfo(size_t index) const=0;
- /// Get surface density of all particles
+ //! get number of interference functions
+ virtual size_t getNumberOfInterferenceFunctions() const { return 0; }
+
+ //! get interference functions
+ virtual SafePointerVector<IInterferenceFunction> getInterferenceFunctions() const=0;
+
+ //! get surface density of all particles
double getTotalParticleSurfaceDensity() const { return m_total_particle_surface_density; }
- /// Set surface density of all particles
+ //! set surface density of all particles
void setTotalParticleSurfaceDensity(double surface_density) { m_total_particle_surface_density = surface_density; }
private:
diff --git a/Core/Samples/inc/IInterferenceFunction.h b/Core/Samples/inc/IInterferenceFunction.h
index 1ab59e7f314f2c2c5802dc6b4436d384a34f984f..e22df13cb6756dbb60e2134fd5916dd992ba7eca 100644
--- a/Core/Samples/inc/IInterferenceFunction.h
+++ b/Core/Samples/inc/IInterferenceFunction.h
@@ -24,6 +24,7 @@ public:
virtual double evaluate(const cvector_t &q) const=0;
virtual IInterferenceFunction *clone() const=0;
+ virtual double getKappa() const { return 0.0; }
};
diff --git a/Core/Samples/inc/InterferenceFunction1DParaCrystal.h b/Core/Samples/inc/InterferenceFunction1DParaCrystal.h
index ecdb8428e6d21938f4e36ffc98a49696cc4b9a91..69126aa2aeaa5d0df1afe0b54b04268a168d03a5 100644
--- a/Core/Samples/inc/InterferenceFunction1DParaCrystal.h
+++ b/Core/Samples/inc/InterferenceFunction1DParaCrystal.h
@@ -28,7 +28,7 @@ public:
}
void setKappa(double kappa) { m_kappa = kappa; }
- double getKappa() const { return m_kappa; }
+ virtual double getKappa() const { return m_kappa; }
virtual double evaluate(const cvector_t &q) const;
//TODO: replace these with strategy pattern for different algorithms
complex_t FTGaussianCorrLength(double qpar) const;
@@ -43,6 +43,4 @@ private:
virtual void init_parameters();
};
-
-
#endif /* INTERFERENCEFUNCTION1DPARACRYSTAL_H_ */
diff --git a/Core/Samples/inc/InterferenceFunction2DLattice.h b/Core/Samples/inc/InterferenceFunction2DLattice.h
new file mode 100644
index 0000000000000000000000000000000000000000..0d972f82997485cc85a742095f6a42820befb1dd
--- /dev/null
+++ b/Core/Samples/inc/InterferenceFunction2DLattice.h
@@ -0,0 +1,50 @@
+#ifndef INTERFERENCEFUNCTION2DLATTICE_H_
+#define INTERFERENCEFUNCTION2DLATTICE_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 InterferenceFunction2DLattice.h
+//! @brief Definition of InterferenceFunction2DLattice class
+//! @author Scientific Computing Group at FRM II
+//! @date Jan 22, 2013
+
+#include "IInterferenceFunction.h"
+#include "Lattice2DIFParameters.h"
+#include "FTDistributions.h"
+
+class InterferenceFunction2DLattice : public IInterferenceFunction
+{
+public:
+ InterferenceFunction2DLattice(const Lattice2DIFParameters &lattice_params);
+ virtual ~InterferenceFunction2DLattice() {}
+
+ virtual InterferenceFunction2DLattice *clone() const {
+ InterferenceFunction2DLattice *p_clone = new InterferenceFunction2DLattice(m_lattice_params);
+ p_clone->setProbabilityDistribution(*mp_pdf);
+ return p_clone;
+ }
+
+ void setProbabilityDistribution(const IFTDistribution2D &pdf);
+
+ virtual double evaluate(const cvector_t &q) const;
+protected:
+ double interferenceAtOneRecLatticePoint(double qx, double qy) const;
+ void transformToPrincipalAxes(double qx, double qy, double gamma, double delta, double &q_pa_1, double &q_pa_2) const;
+ void calculateReciprocalVectorFraction(double qx, double qy, double &qx_frac, double &qy_frac) const;
+ Lattice2DIFParameters m_lattice_params;
+ IFTDistribution2D *mp_pdf;
+private:
+ //! initialize pool parameters, i.e. register some of class members for later access via parameter pool
+ virtual void init_parameters();
+ void initialize_rec_vectors();
+ double m_asx, m_asy;
+ double m_bsx, m_bsy;
+};
+
+#endif /* INTERFERENCEFUNCTION2DLATTICE_H_ */
diff --git a/Core/Samples/inc/IsGISAXSMorphologyFileDecoration.h b/Core/Samples/inc/IsGISAXSMorphologyFileDecoration.h
index 46de58e35e7d0d40b084a7b80ef304bc5f7018c4..dd1f1d31698026e34b760c6288d570e09e2074e7 100644
--- a/Core/Samples/inc/IsGISAXSMorphologyFileDecoration.h
+++ b/Core/Samples/inc/IsGISAXSMorphologyFileDecoration.h
@@ -44,32 +44,42 @@ public:
void addParticle(const Particle &particle, kvector_t position, double abundance=1.0);
void addParticle(Particle *p_particle, kvector_t position, double abundance=1.0);
- /// Add particle info
+ /// add particle info
void addParticleInfo(const PositionParticleInfo &info);
- /// Get number of particles
+ /// get number of particles
virtual size_t getNumberOfParticles() const { return m_particles.size(); }
/// get information about particle with index
virtual const PositionParticleInfo *getParticleInfo(size_t index) const;
- /// Get abundance fraction of particle with index
+ /// get abundance fraction of particle with index
double getAbundanceFractionOfParticle(size_t index) const;
- /// Add interference function
+ /// add interference function
void addInterferenceFunction(IInterferenceFunction* p_interference_function);
void addInterferenceFunction(const IInterferenceFunction &interference_function);
- /// Get interference function with index
+ //! get number of interference functions
+ virtual size_t getNumberOfInterferenceFunctions() const {
+ return m_interference_functions.size();
+ }
+
+ //! get interference functions
+ virtual SafePointerVector<IInterferenceFunction> getInterferenceFunctions() const {
+ return m_interference_functions;
+ }
+
+ /// get interference function with index
const IInterferenceFunction* getInterferenceFunction(size_t index) const;
- /// Create interference function strategy
+ /// create interference function strategy
IInterferenceFunctionStrategy *createStrategy(const std::vector<IFormFactor *> &form_factors) const;
- /// Get surface density of all particles
+ /// get surface density of all particles
double getTotalParticleSurfaceDensity() const { return m_total_particle_surface_density; }
- /// Set surface density of all particles
+ /// set surface density of all particles
void setTotalParticleSurfaceDensity(double surface_density) { m_total_particle_surface_density = surface_density; }
private:
/// copy constructor and assignment operator are hidden since there is a clone method
diff --git a/Core/Samples/inc/Lattice2DIFParameters.h b/Core/Samples/inc/Lattice2DIFParameters.h
new file mode 100644
index 0000000000000000000000000000000000000000..de33158f2139a8518de8fd6a5ef03780b1b916a8
--- /dev/null
+++ b/Core/Samples/inc/Lattice2DIFParameters.h
@@ -0,0 +1,29 @@
+#ifndef LATTICE2DIFPARAMETERS_H_
+#define LATTICE2DIFPARAMETERS_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 Lattice2DIFParameters.h
+//! @brief Definition of Lattice2DIFParameters
+//! @author Scientific Computing Group at FRM II
+//! @date Jan 22, 2013
+
+#include "IParameterized.h"
+
+struct Lattice2DIFParameters //: public IParameterized
+{
+ double m_length_1, m_length_2;
+ double m_angle;
+ double m_xi;
+ double m_domain_size_1, m_domain_size_2;
+ double m_corr_length_1, m_corr_length_2;
+};
+
+
+#endif /* LATTICE2DIFPARAMETERS_H_ */
diff --git a/Core/Samples/inc/ParticleDecoration.h b/Core/Samples/inc/ParticleDecoration.h
index fb4f415a0c40d8d46c42b266d922571998bd4fd1..6b51bf63094323f3dedf3f14c4162d3d91c47c47 100644
--- a/Core/Samples/inc/ParticleDecoration.h
+++ b/Core/Samples/inc/ParticleDecoration.h
@@ -55,6 +55,16 @@ public:
/// Get abundance fraction of particle with index
double getAbundanceFractionOfParticle(size_t index) const;
+ //! get number of interference functions
+ virtual size_t getNumberOfInterferenceFunctions() const {
+ return m_interference_functions.size();
+ }
+
+ //! get interference functions
+ virtual SafePointerVector<IInterferenceFunction> getInterferenceFunctions() const {
+ return m_interference_functions;
+ }
+
/// Add interference function
void addInterferenceFunction(IInterferenceFunction* p_interference_function);
void addInterferenceFunction(const IInterferenceFunction &interference_function);
@@ -82,9 +92,10 @@ private:
registerChild(child);
}
+ //TODO: replace with SafePointerVector
std::vector<ParticleInfo *> m_particles;
///< Vector of the types of particles
- std::vector<IInterferenceFunction *> m_interference_functions;
+ SafePointerVector<IInterferenceFunction> m_interference_functions;
///< Currently only a scalar interference function (instead of matrix)
double m_total_abundance;
};
diff --git a/Core/Samples/src/InterferenceFunction2DLattice.cpp b/Core/Samples/src/InterferenceFunction2DLattice.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..a4323c4c0866931bb40600113fc5c7c69f850d59
--- /dev/null
+++ b/Core/Samples/src/InterferenceFunction2DLattice.cpp
@@ -0,0 +1,88 @@
+#include "InterferenceFunction2DLattice.h"
+
+InterferenceFunction2DLattice::InterferenceFunction2DLattice(
+ const Lattice2DIFParameters& lattice_params)
+: m_lattice_params(lattice_params)
+, mp_pdf(0)
+{
+ setName("InterferenceFunction2DLattice");
+ init_parameters();
+ initialize_rec_vectors();
+}
+
+void InterferenceFunction2DLattice::setProbabilityDistribution(
+ const IFTDistribution2D& pdf)
+{
+ if (mp_pdf) delete mp_pdf;
+ mp_pdf = pdf.clone();
+}
+
+double InterferenceFunction2DLattice::evaluate(const cvector_t& q) const
+{
+ double result = 0.0;
+ double qxr = q.x().real();
+ double qyr = q.y().real();
+ double qx_frac, qy_frac;
+ calculateReciprocalVectorFraction(qxr, qyr, qx_frac, qy_frac);
+ int na = 40;
+ int nb = 40;
+ for (int i=-na-1; i<na+2; ++i)
+ {
+ for (int j=-nb-1; j<nb+2; ++j)
+ {
+ double qx = qx_frac + i*m_asx + j*m_bsx;
+ double qy = qy_frac + i*m_asy + j*m_bsy;
+ result += interferenceAtOneRecLatticePoint(qx, qy);
+ }
+ }
+// double prefactor = 2.0*M_PI*m_lattice_params.m_corr_length_1*m_lattice_params.m_corr_length_2;
+ return result;
+}
+
+double InterferenceFunction2DLattice::interferenceAtOneRecLatticePoint(
+ double qx, double qy) const
+{
+ double qp1, qp2;
+ double gamma = m_lattice_params.m_xi + mp_pdf->getGamma();
+ double delta = mp_pdf->getDelta();
+ transformToPrincipalAxes(qx, qy, gamma, delta, qp1, qp2);
+ return mp_pdf->evaluate(qp1, qp2);
+}
+
+void InterferenceFunction2DLattice::transformToPrincipalAxes(double qx,
+ double qy, double gamma, double delta, double& q_pa_1, double& q_pa_2) const
+{
+ q_pa_1 = qx*std::cos(gamma) + qy*std::sin(gamma);
+ q_pa_2 = qx*std::cos(gamma+delta) + qy*std::sin(gamma+delta);
+}
+
+void InterferenceFunction2DLattice::calculateReciprocalVectorFraction(double qx,
+ double qy, double& qx_frac, double& qy_frac) const
+{
+ double a = m_lattice_params.m_length_1;
+ double b = m_lattice_params.m_length_2;
+ double xi = m_lattice_params.m_xi;
+ double xialpha = xi + m_lattice_params.m_angle;
+ int qa_int = (int)( a*(qx*std::cos(xi)+qy*std::sin(xi))/(2.0*M_PI) );
+ int qb_int = (int)( b*(qx*std::cos(xialpha)+qy*std::sin(xialpha))/(2.0*M_PI) );
+ qx_frac = qx - qa_int*m_asx - qb_int*m_bsx;
+ qy_frac = qy - qa_int*m_asy - qb_int*m_bsy;
+}
+
+void InterferenceFunction2DLattice::init_parameters()
+{
+ getParameterPool()->clear();
+}
+
+void InterferenceFunction2DLattice::initialize_rec_vectors()
+{
+ double sinalpha = std::sin(m_lattice_params.m_angle);
+ double ainv = 2.0*M_PI/m_lattice_params.m_length_1/sinalpha;
+ double binv = 2.0*M_PI/m_lattice_params.m_length_2/sinalpha;
+ double xi = m_lattice_params.m_xi;
+ double xialpha = xi + m_lattice_params.m_angle;
+ m_asx = ainv*std::sin(xialpha);
+ m_asy = -ainv*std::cos(xialpha);
+ m_bsx = -binv*std::sin(xi);
+ m_bsy = binv*std::cos(xi);
+}
diff --git a/Core/Samples/src/ParticleDecoration.cpp b/Core/Samples/src/ParticleDecoration.cpp
index 4cd82128b2575c2c41c63df3d6c8a630b5fdb266..1f6333244bc51dd0ba31479ccd5855b5691c645d 100644
--- a/Core/Samples/src/ParticleDecoration.cpp
+++ b/Core/Samples/src/ParticleDecoration.cpp
@@ -24,10 +24,6 @@ ParticleDecoration::~ParticleDecoration()
for (size_t i=0; i<m_particles.size(); ++i) {
delete m_particles[i];
}
-
- for (size_t i=0; i<m_interference_functions.size(); ++i) {
- delete m_interference_functions[i];
- }
}
@@ -139,7 +135,7 @@ IInterferenceFunctionStrategy* ParticleDecoration::createStrategy(
size_t n_particles = m_particles.size();
size_t n_ifs = m_interference_functions.size();
if (n_ifs==1) {
- InterferenceFunction1DParaCrystal *p_iff = dynamic_cast<InterferenceFunction1DParaCrystal *>(
+ 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();
@@ -157,7 +153,7 @@ IInterferenceFunctionStrategy* ParticleDecoration::createStrategy(
ostr << "n_particles:" << n_particles << " n_interference_function:" << n_ifs << ".";
throw ClassInitializationException(ostr.str());
}
- p_strategy->init(form_factors, fractions, m_interference_functions);
+ p_strategy->init(form_factors, fractions, m_interference_functions.getSTLVector());
return p_strategy;
}
diff --git a/Examples/IsGISAXS_examples/ex-6/isgi_lattice.ima b/Examples/IsGISAXS_examples/ex-6/isgi_lattice.ima
deleted file mode 100644
index fdd39b4dac65e5b634e6120b832cb22c14b37438..0000000000000000000000000000000000000000
--- a/Examples/IsGISAXS_examples/ex-6/isgi_lattice.ima
+++ /dev/null
@@ -1,100 +0,0 @@
- 5.4902473233E-27 2.0268401195E+05 7.9524707126E+05 1.7320131806E+06 2.9382517842E+06 4.3113287014E+06 5.7208761546E+06 7.0048917929E+06 7.9509534232E+06 8.2012589609E+06 4.5352039573E+06 2.9302583010E+06 2.4192789918E+06 2.1315669364E+06 1.9366240948E+06 1.7898953343E+06 1.6713797316E+06 1.5706441984E+06 1.4816998495E+06 1.4008772186E+06 1.3258239096E+06 1.2549854290E+06 1.1873163040E+06 1.1221098366E+06 1.0588928464E+06 9.9735782821E+05 9.3731754564E+05 8.7867354706E+05 8.2139357244E+05 7.6549478545E+05 7.1103091180E+05 6.5808205872E+05 6.0674642261E+05 5.5713336669E+05 5.0935753115E+05 4.6353375680E+05 4.1977268403E+05 3.7817694219E+05 3.3883788079E+05 3.0183281681E+05 2.6722278655E+05 2.3505079728E+05 2.0534057614E+05 1.7809581160E+05 1.5329987833E+05 1.3091602915E+05 1.1088803046E+05 9.3141208422E+04 7.7583865377E+04 6.4109017773E+04 5.2596400628E+04 4.2914678193E+04 3.4923797261E+04 2.8477418215E+04 2.3425359610E+04 1.9615994896E+04 1.6898544474E+04 1.5125212649E+04 1.4153126656E+04 1.3846043618E+04 1.4075800486E+04 1.4723491476E+04 1.5680366679E+04 1.6848454215E+04 1.8140916079E+04 1.9482154550E+04 2.0807691509E+04 2.2063847122E+04 2.3207247174E+04 2.4204189774E+04 2.5029902489E+04 2.5667720154E+04 2.6108211982E+04 2.6348284222E+04 2.6390281740E+04 2.6241108728E+04 2.5911385355E+04 2.5414653820E+04 2.4766644007E+04 2.3984605887E+04 2.3086713035E+04 2.2091539200E+04 2.1017607752E+04 1.9883012146E+04 1.8705104104E+04 1.7500245225E+04 1.6283616968E+04 1.5069083464E+04 1.3869101400E+04 1.2694671142E+04 1.1555323380E+04 1.0459135799E+04 9.4127746081E+03 8.4215561211E+03 7.4895240262E+03 6.6195383988E+03 5.8133729727E+03 5.0718176130E+03 4.3947833557E+03 3.7814077741E+03
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diff --git a/Examples/IsGISAXS_examples/ex-6/this_lattice.ima b/Examples/IsGISAXS_examples/ex-6/this_lattice.ima
new file mode 100644
index 0000000000000000000000000000000000000000..fe0547b11a3d346619c68b6b19d5a6e598f25844
--- /dev/null
+++ b/Examples/IsGISAXS_examples/ex-6/this_lattice.ima
@@ -0,0 +1,100 @@
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diff --git a/Tests/UnitTests/TestCore/TestCore b/Tests/UnitTests/TestCore/TestCore
index d2c7dc489a97faafc06c5660b92ba9512665b513..6a3841d90248b14f7e2d6fb7697dee39a7b4b2b2 100755
Binary files a/Tests/UnitTests/TestCore/TestCore and b/Tests/UnitTests/TestCore/TestCore differ