From 1c171bc796520a33e0eb4f1770b54663b22ecbba Mon Sep 17 00:00:00 2001
From: Walter Van Herck <w.van.herck@fz-juelich.de>
Date: Thu, 25 Oct 2012 14:00:45 +0200
Subject: [PATCH] IsGISAXS Example 4
---
App/App.pro | 2 +
App/inc/StandardSamples.h | 2 +
App/inc/TestIsGISAXS3.h | 2 +-
App/inc/TestIsGISAXS4.h | 45 ++++++++
App/src/FunctionalTestFactory.cpp | 3 +
App/src/IsGISAXSTools.cpp | 3 +-
App/src/SampleFactory.cpp | 4 +
App/src/StandardSamples.cpp | 63 +++++++++--
App/src/TestIsGISAXS4.cpp | 81 ++++++++++++++
App/src/TestMesoCrystal1.cpp | 22 ++--
App/src/TestMesoCrystal2.cpp | 48 ++++----
Core/Core.pro | 2 +
.../inc/InterferenceFunction1DParaCrystal.h | 4 +-
.../inc/InterferenceFunction2DParaCrystal.h | 81 ++++++++++++++
.../src/InterferenceFunction1DParaCrystal.cpp | 4 +-
.../src/InterferenceFunction2DParaCrystal.cpp | 97 +++++++++++++++++
Core/Tools/inc/MathFunctions.h | 103 ++++++++++--------
Core/Tools/src/MathFunctions.cpp | 10 ++
Examples/IsGISAXS_examples/ex-4/1DDL.inp | 74 +++++++++++++
Examples/IsGISAXS_examples/ex-4/2DDLh.inp | 74 +++++++++++++
Examples/IsGISAXS_examples/ex-4/isgi_1DDL.ima | 100 +++++++++++++++++
.../IsGISAXS_examples/ex-4/isgi_2DDLh.ima | 100 +++++++++++++++++
22 files changed, 833 insertions(+), 91 deletions(-)
create mode 100644 App/inc/TestIsGISAXS4.h
create mode 100644 App/src/TestIsGISAXS4.cpp
create mode 100644 Core/Samples/inc/InterferenceFunction2DParaCrystal.h
create mode 100644 Core/Samples/src/InterferenceFunction2DParaCrystal.cpp
create mode 100755 Examples/IsGISAXS_examples/ex-4/1DDL.inp
create mode 100755 Examples/IsGISAXS_examples/ex-4/2DDLh.inp
create mode 100644 Examples/IsGISAXS_examples/ex-4/isgi_1DDL.ima
create mode 100644 Examples/IsGISAXS_examples/ex-4/isgi_2DDLh.ima
diff --git a/App/App.pro b/App/App.pro
index 7c46ed6a8a4..3301499d4ef 100644
--- a/App/App.pro
+++ b/App/App.pro
@@ -33,6 +33,7 @@ SOURCES += \
src/TestIsGISAXS1.cpp \
src/TestIsGISAXS2.cpp \
src/TestIsGISAXS3.cpp \
+ src/TestIsGISAXS4.cpp \
src/TestIsGISAXS9.cpp \
src/TestIsGISAXS10.cpp \
src/TestIsGISAXS11.cpp \
@@ -67,6 +68,7 @@ HEADERS += \
inc/TestIsGISAXS1.h \
inc/TestIsGISAXS2.h \
inc/TestIsGISAXS3.h \
+ inc/TestIsGISAXS4.h \
inc/TestIsGISAXS9.h \
inc/TestIsGISAXS10.h \
inc/TestIsGISAXS11.h \
diff --git a/App/inc/StandardSamples.h b/App/inc/StandardSamples.h
index e67395a9cd4..b1e48dda8ef 100644
--- a/App/inc/StandardSamples.h
+++ b/App/inc/StandardSamples.h
@@ -19,6 +19,8 @@ ISample *IsGISAXS2_CylindersMixture();
ISample *IsGISAXS3_CylinderDWBA();
ISample *IsGISAXS3_CylinderBA();
ISample *IsGISAXS3_CylinderBASize();
+ISample *IsGISAXS4_1DDL();
+ISample *IsGISAXS4_2DDL();
ISample *IsGISAXS9_Pyramid();
ISample *IsGISAXS9_RotatedPyramid();
ISample *IsGISAXS10_CylindersParacrystal1D();
diff --git a/App/inc/TestIsGISAXS3.h b/App/inc/TestIsGISAXS3.h
index e39693a09ac..d71e8c05e01 100644
--- a/App/inc/TestIsGISAXS3.h
+++ b/App/inc/TestIsGISAXS3.h
@@ -33,7 +33,7 @@ public:
virtual void finalise();
private:
- // structure to holed info over several compare cases
+ // structure to hold info over several compare cases
struct CompareStruct
{
CompareStruct(std::string _isginame, std::string _thisname, std::string _descr) : isginame(_isginame), thisname(_thisname), descr(_descr){}
diff --git a/App/inc/TestIsGISAXS4.h b/App/inc/TestIsGISAXS4.h
new file mode 100644
index 00000000000..76d6346113b
--- /dev/null
+++ b/App/inc/TestIsGISAXS4.h
@@ -0,0 +1,45 @@
+#ifndef TESTISGISAXS4_H_
+#define TESTISGISAXS4_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 TestIsGISAXS4.h
+//! @brief Definition of TestIsGISAXS4 class for IsGISAXS validation
+//! @author Scientific Computing Group at FRM II
+//! @date Oct 17, 2012
+
+#include "IFunctionalTest.h"
+
+//- -------------------------------------------------------------------
+//! @class TestIsGISAXS4
+//! @brief Comparison with IsGISAXS ex-4: cylinder with interference 1DDL or 2DDL
+//- -------------------------------------------------------------------
+class TestIsGISAXS4 : public IFunctionalTest
+{
+public:
+ TestIsGISAXS4();
+ virtual ~TestIsGISAXS4(){}
+
+ virtual void execute();
+ virtual void finalise();
+private:
+ // structure to hold info over several compare cases
+ struct CompareStruct
+ {
+ CompareStruct(std::string _isginame, std::string _thisname, std::string _descr) : isginame(_isginame), thisname(_thisname), descr(_descr){}
+ std::string isginame;
+ std::string thisname;
+ std::string descr;
+ };
+
+ std::string m_data_path;
+};
+
+
+#endif /* TESTISGISAXS4_H_ */
diff --git a/App/src/FunctionalTestFactory.cpp b/App/src/FunctionalTestFactory.cpp
index bb05d1d0788..3f4c07c111a 100644
--- a/App/src/FunctionalTestFactory.cpp
+++ b/App/src/FunctionalTestFactory.cpp
@@ -6,6 +6,7 @@
#include "TestIsGISAXS1.h"
#include "TestIsGISAXS2.h"
#include "TestIsGISAXS3.h"
+#include "TestIsGISAXS4.h"
#include "TestIsGISAXS9.h"
#include "TestIsGISAXS10.h"
#include "TestIsGISAXS11.h"
@@ -42,6 +43,8 @@ FunctionalTestFactory::FunctionalTestFactory() : m_benchmark(0)
"functional test: isgisaxs ex-2 (mean form factors for particles with shape size distribution)");
registerItem("isgisaxs3", IFactoryCreateFunction<TestIsGISAXS3, IFunctionalTest>,
"functional test: isgisaxs ex-3 (cylinder FF)");
+ registerItem("isgisaxs4", IFactoryCreateFunction<TestIsGISAXS4, IFunctionalTest>,
+ "functional test: isgisaxs ex-4 (paracrystal structure factors)");
registerItem("isgisaxs9", IFactoryCreateFunction<TestIsGISAXS9, IFunctionalTest>,
"functional test: isgisaxs ex-9 (rotated pyramid FF)");
registerItem("isgisaxs10", IFactoryCreateFunction<TestIsGISAXS10, IFunctionalTest>,
diff --git a/App/src/IsGISAXSTools.cpp b/App/src/IsGISAXSTools.cpp
index c58db4b532c..46acc39414d 100644
--- a/App/src/IsGISAXSTools.cpp
+++ b/App/src/IsGISAXSTools.cpp
@@ -201,7 +201,6 @@ void IsGISAXSTools::drawOutputDataDifference1D(const OutputData<double> &left, c
*left_clone -= *right_clone;
*left_clone /= *right_clone;
- left_clone->scaleAll(100.0);
std::string histo_name = histogram_title;
if (histo_name.empty()) {
@@ -209,7 +208,7 @@ void IsGISAXSTools::drawOutputDataDifference1D(const OutputData<double> &left, c
}
TH1D h1_spect("difference", histo_name.c_str(), 40, -20.0, 20.0);
- h1_spect.GetXaxis()->SetTitle("log10( 100*(we-isgi)/isgi )");
+ h1_spect.GetXaxis()->SetTitle("log10( (we-isgi)/isgi )");
left_clone->resetIndex();
while (left_clone->hasNext())
diff --git a/App/src/SampleFactory.cpp b/App/src/SampleFactory.cpp
index c336e1a78fc..d6d2b2cc611 100644
--- a/App/src/SampleFactory.cpp
+++ b/App/src/SampleFactory.cpp
@@ -36,6 +36,10 @@ SampleFactory::SampleFactory()
registerItem("IsGISAXS3_CylinderBA", StandardSamples::IsGISAXS3_CylinderBA);
registerItem("IsGISAXS3_CylinderBASize", StandardSamples::IsGISAXS3_CylinderBASize);
+ // IsGISAXS4 example: cylinders on top of substrate with paracrystal structure factors
+ registerItem("IsGISAXS4_1DDL", StandardSamples::IsGISAXS4_1DDL);
+ registerItem("IsGISAXS4_2DDL", StandardSamples::IsGISAXS4_2DDL);
+
// IsGISAXS9 example: pyramid and rotated pyramid
registerItem("IsGISAXS9_Pyramid", StandardSamples::IsGISAXS9_Pyramid);
registerItem("IsGISAXS9_RotatedPyramid", StandardSamples::IsGISAXS9_RotatedPyramid);
diff --git a/App/src/StandardSamples.cpp b/App/src/StandardSamples.cpp
index 0c19381e6f9..e0fd047a85d 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 "InterferenceFunction2DParaCrystal.h"
#include "FormFactorWeighted.h"
#include "StochasticGaussian.h"
#include "Numeric.h"
@@ -389,6 +390,54 @@ ISample *StandardSamples::IsGISAXS3_CylinderBASize()
return p_multi_layer;
}
+/* ************************************************************************* */
+// IsGISAXS4 functional test: cylinders with 1DDL structure factor
+/* ************************************************************************* */
+ISample *StandardSamples::IsGISAXS4_1DDL()
+{
+ MultiLayer *p_multi_layer = new MultiLayer();
+ complex_t n_air(1.0, 0.0);
+ complex_t n_substrate(1.0-6e-6, 2e-8);
+ complex_t n_particle(1.0-6e-4, 2e-8);
+ const IMaterial *p_air_material = MaterialManager::instance().addHomogeneousMaterial("Air", n_air);
+ const IMaterial *p_substrate_material = MaterialManager::instance().addHomogeneousMaterial("Substrate", n_substrate);
+ Layer air_layer;
+ 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)));
+ particle_decoration.addInterferenceFunction(p_interference_function);
+ LayerDecorator air_layer_decorator(air_layer, particle_decoration);
+
+ p_multi_layer->addLayer(air_layer_decorator);
+ p_multi_layer->addLayer(substrate_layer);
+ return p_multi_layer;
+}
+
+// IsGISAXS4 functional test: cylinders with 2DDL structure factor
+ISample *StandardSamples::IsGISAXS4_2DDL()
+{
+ MultiLayer *p_multi_layer = new MultiLayer();
+ complex_t n_air(1.0, 0.0);
+ complex_t n_substrate(1.0-6e-6, 2e-8);
+ complex_t n_particle(1.0-6e-4, 2e-8);
+ const IMaterial *p_air_material = MaterialManager::instance().addHomogeneousMaterial("Air", n_air);
+ const IMaterial *p_substrate_material = MaterialManager::instance().addHomogeneousMaterial("Substrate", n_substrate);
+ Layer air_layer;
+ air_layer.setMaterial(p_air_material);
+ Layer substrate_layer;
+ substrate_layer.setMaterial(p_substrate_material);
+ IInterferenceFunction *p_interference_function = InterferenceFunction2DParaCrystal::createHexagonal(20.0*Units::nanometer,1.0*Units::nanometer, 0.0,
+ 20.0*Units::micrometer, 20.0*Units::micrometer);
+ ParticleDecoration particle_decoration( new Particle(n_particle, new FormFactorCylinder(5*Units::nanometer, 5*Units::nanometer)));
+ particle_decoration.addInterferenceFunction(p_interference_function);
+ LayerDecorator air_layer_decorator(air_layer, particle_decoration);
+
+ p_multi_layer->addLayer(air_layer_decorator);
+ p_multi_layer->addLayer(substrate_layer);
+ return p_multi_layer;
+}
/* ************************************************************************* */
// IsGISAXS9 functional test: pyramid
@@ -466,9 +515,9 @@ ISample *StandardSamples::IsGISAXS10_CylindersParacrystal1D()
air_layer.setMaterial(p_air_material);
Layer substrate_layer;
substrate_layer.setMaterial(p_substrate_material);
- IInterferenceFunction *p_interference_funtion = new InterferenceFunction1DParaCrystal(20.0*Units::nanometer,7*Units::nanometer, 1e7*Units::nanometer);
+ IInterferenceFunction *p_interference_function = new InterferenceFunction1DParaCrystal(20.0*Units::nanometer,7*Units::nanometer, 1e7*Units::nanometer);
ParticleDecoration particle_decoration(new Particle(n_particle, new FormFactorCylinder(5*Units::nanometer, 5*Units::nanometer)));
- particle_decoration.addInterferenceFunction(p_interference_funtion);
+ particle_decoration.addInterferenceFunction(p_interference_function);
// particle_decoration.setTotalParticleSurfaceDensity(1.0/(20.0*Units::nanometer*20.0*Units::nanometer));
LayerDecorator air_layer_decorator(air_layer, particle_decoration);
@@ -541,13 +590,13 @@ ISample *StandardSamples::MesoCrystal1()
air_layer.setMaterial(p_air_material);
Layer substrate_layer;
substrate_layer.setMaterial(p_substrate_material);
-// IInterferenceFunction *p_interference_funtion = new InterferenceFunctionNone();
- IInterferenceFunction *p_interference_funtion = new InterferenceFunction1DParaCrystal(800.0*Units::nanometer,
+// IInterferenceFunction *p_interference_function = new InterferenceFunctionNone();
+ IInterferenceFunction *p_interference_function = new InterferenceFunction1DParaCrystal(800.0*Units::nanometer,
50*Units::nanometer, 1e7*Units::nanometer);
ParticleDecoration particle_decoration;
particle_decoration.addParticle(meso.clone(), 0.0, 0.5);
particle_decoration.addParticle(meso2.clone(), 0.0, 0.5);
- particle_decoration.addInterferenceFunction(p_interference_funtion);
+ particle_decoration.addInterferenceFunction(p_interference_function);
LayerDecorator air_layer_decorator(air_layer, particle_decoration);
p_multi_layer->addLayer(air_layer_decorator);
@@ -587,7 +636,7 @@ ISample *StandardSamples::MesoCrystal2()
avg_layer.setThickness(0.2*Units::micrometer);
Layer substrate_layer;
substrate_layer.setMaterial(p_substrate_material);
- IInterferenceFunction *p_interference_funtion = new InterferenceFunctionNone();
+ IInterferenceFunction *p_interference_function = new InterferenceFunctionNone();
ParticleDecoration particle_decoration;
//
@@ -612,7 +661,7 @@ ISample *StandardSamples::MesoCrystal2()
particle_decoration.addParticle(meso_crystal, 0.2*Units::micrometer);
particle_decoration.setTotalParticleSurfaceDensity(surface_density);
- particle_decoration.addInterferenceFunction(p_interference_funtion);
+ particle_decoration.addInterferenceFunction(p_interference_function);
LayerDecorator avg_layer_decorator(avg_layer, particle_decoration);
p_multi_layer->addLayer(air_layer);
diff --git a/App/src/TestIsGISAXS4.cpp b/App/src/TestIsGISAXS4.cpp
new file mode 100644
index 00000000000..09e5c572e4f
--- /dev/null
+++ b/App/src/TestIsGISAXS4.cpp
@@ -0,0 +1,81 @@
+#include "TestIsGISAXS4.h"
+#include "IsGISAXSTools.h"
+#include "Units.h"
+#include "Utils.h"
+#include "MultiLayer.h"
+#include "GISASExperiment.h"
+#include "SampleFactory.h"
+#include "DrawHelper.h"
+
+#include "TCanvas.h"
+
+TestIsGISAXS4::TestIsGISAXS4() : IFunctionalTest("TestIsGISAXS4")
+{
+ m_data_path = std::string(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-4/");
+}
+
+void TestIsGISAXS4::execute()
+{
+ GISASExperiment experiment(mp_options);
+ experiment.setDetectorParameters(100, 0.0*Units::degree, 2.0*Units::degree, 100, 0.0*Units::degree, 2.0*Units::degree, true);
+ experiment.setBeamParameters(1.0*Units::angstrom, -0.2*Units::degree, 0.0*Units::degree);
+
+ MultiLayer *sample(0);
+
+// // 1DDL
+ sample = dynamic_cast<MultiLayer *>(SampleFactory::instance().createItem("IsGISAXS4_1DDL"));
+ experiment.setSample(sample);
+ experiment.runSimulation();
+ IsGISAXSTools::writeOutputDataToFile(*experiment.getOutputData(), m_data_path+"this_1DDL.ima");
+
+ // 2DDL
+ sample = dynamic_cast<MultiLayer *>(SampleFactory::instance().createItem("IsGISAXS4_2DDL"));
+ experiment.setSample(sample);
+ experiment.runSimulation();
+ IsGISAXSTools::writeOutputDataToFile(*experiment.getOutputData(), m_data_path+"this_2DDLh.ima");
+
+}
+
+
+void TestIsGISAXS4::finalise()
+{
+ std::vector< CompareStruct > tocompare;
+ tocompare.push_back( CompareStruct("isgi_1DDL.ima", "this_1DDL.ima", "Cylinder 1DDL") );
+ tocompare.push_back( CompareStruct("isgi_2DDLh.ima", "this_2DDLh.ima", "Cylinder 2DDL") );
+
+ for(size_t i=0; i<tocompare.size(); ++i) {
+ OutputData<double> *isgi_data = IsGISAXSTools::readOutputDataFromFile( m_data_path+tocompare[i].isginame );
+ OutputData<double> *our_data = IsGISAXSTools::readOutputDataFromFile( m_data_path+tocompare[i].thisname );
+
+ std::ostringstream os;
+ os<<i;
+ std::string cname = getName()+"_c"+os.str();
+ TCanvas *c1 = DrawHelper::instance().createAndRegisterCanvas(cname.c_str(), tocompare[i].descr);
+ c1->Divide(2,2);
+
+ IsGISAXSTools::setMinimum(1.);
+ // our calculations
+ c1->cd(1); gPad->SetLogz();
+ IsGISAXSTools::drawOutputDataInPad(*our_data, "CONT4 Z", "Our cylinder FF");
+
+ // isgisaxs data
+ c1->cd(2); gPad->SetLogz();
+ IsGISAXSTools::drawOutputDataInPad(*isgi_data, "CONT4 Z", "IsGisaxs mean FF");
+
+ // difference
+ c1->cd(3);
+ IsGISAXSTools::setMinimum(-0.0001);
+ IsGISAXSTools::setMaximum(0.0001);
+ IsGISAXSTools::drawOutputDataDifference2D(*our_data, *isgi_data, "CONT4 Z", "2D Difference map");
+
+ // difference
+ c1->cd(4);
+ IsGISAXSTools::resetMinimumAndMaximum();
+ //IsGISAXSTools::setMinimum(1);
+ IsGISAXSTools::drawOutputDataDifference1D(*our_data, *isgi_data, "", "Difference spectra");
+
+ IsGISAXSTools::resetMinimum(); IsGISAXSTools::resetMaximum();
+ delete isgi_data;
+ delete our_data;
+ }
+}
diff --git a/App/src/TestMesoCrystal1.cpp b/App/src/TestMesoCrystal1.cpp
index a8402837e9e..6fc4ca02693 100644
--- a/App/src/TestMesoCrystal1.cpp
+++ b/App/src/TestMesoCrystal1.cpp
@@ -45,7 +45,7 @@ void TestMesoCrystal1::execute()
, 256, -0.4*Units::degree, 0.066);
// experiment.setDetectorParameters(2, 0.96*Units::degree, 0.962*Units::degree
// , 2 , 0.376*Units::degree, 0.378*Units::degree);
- experiment.setDetectorResolutionFunction(new ResolutionFunction2DSimple(0.0002, 0.0002));
+ experiment.setDetectorResolutionFunction(new ResolutionFunction2DSimple(0.0004, 0.0004));
experiment.setBeamParameters(1.77*Units::angstrom, -0.4*Units::degree, 0.0*Units::degree);
experiment.setBeamIntensity(8e12);
@@ -79,16 +79,16 @@ MesoCrystalBuilder::MesoCrystalBuilder()
//, m_sigma_nanoparticle_radius(0.14*Units::nanometer)
//, m_sigma_lattice_length_a(1.5*Units::nanometer)
//, m_roughness(1.0*Units::nanometer)
-: m_meso_radius(570.103*Units::nanometer)
-, m_surface_filling_ratio(0.113898)
-, m_meso_height(423.33*Units::nanometer)
-, m_sigma_meso_height(10.0608*Units::nanometer)
-, m_sigma_meso_radius(10.0882*Units::nanometer)
-, m_lattice_length_a(6.21014*Units::nanometer)
-, m_nanoparticle_radius(5.99176*Units::nanometer)
-, m_sigma_nanoparticle_radius(0.0681535*Units::nanometer)
-, m_sigma_lattice_length_a(2.61389*Units::nanometer)
-, m_roughness(28.0626*Units::nanometer)
+: m_meso_radius(1370*Units::nanometer)
+, m_surface_filling_ratio(0.114748)
+, m_meso_height(265.276*Units::nanometer)
+, m_sigma_meso_height(10.8148*Units::nanometer)
+, m_sigma_meso_radius(14.0738*Units::nanometer)
+, m_lattice_length_a(6.22525*Units::nanometer)
+, m_nanoparticle_radius(5.05257*Units::nanometer)
+, m_sigma_nanoparticle_radius(0.0877905*Units::nanometer)
+, m_sigma_lattice_length_a(1.95504*Units::nanometer)
+, m_roughness(0.13464*Units::nanometer)
{
init_parameters();
}
diff --git a/App/src/TestMesoCrystal2.cpp b/App/src/TestMesoCrystal2.cpp
index 823b2e3284d..1d2afd23ad3 100644
--- a/App/src/TestMesoCrystal2.cpp
+++ b/App/src/TestMesoCrystal2.cpp
@@ -68,46 +68,46 @@ void TestMesoCrystal2::execute()
OutputDataReader *reader = OutputDataIOFactory::instance().getReader(file_name);
OutputData<double > *real_data = reader->getOutputData();
OutputData<double > *real_data_half = doubleBinSize(*real_data);
-// OutputData<double > *real_data_quarter = doubleBinSize(*real_data_half);
+ OutputData<double > *real_data_quarter = doubleBinSize(*real_data_half);
// OutputData<double > *real_data_eighth = doubleBinSize(*real_data_quarter);
delete reader;
c1->cd(1); gPad->SetLogz();
- IsGISAXSTools::drawOutputDataInPad(*real_data_half, "CONT4 Z", "experiment");
+ IsGISAXSTools::drawOutputDataInPad(*real_data_quarter, "CONT4 Z", "experiment");
c1->Update();
// initializing experiment using real data to have detector axises like in real_data
- initializeExperiment(real_data_half);
+ initializeExperiment(real_data_quarter);
mp_experiment->printParameters();
// setting fitSuite
FitSuite *fitSuite = new FitSuite();
fitSuite->setExperiment(mp_experiment);
- fitSuite->setRealData(*real_data_half);
+ fitSuite->setRealData(*real_data_quarter);
fitSuite->setMinimizer( new ROOTMinimizer("Minuit2", "Migrad") );
- fitSuite->addFitParameter("*/lattice_length_a", 6.2*Units::nanometer, 1.0*Units::nanometer,
- TRange<double>(4.0*Units::nanometer, 8.0*Units::nanometer) );
+// fitSuite->addFitParameter("*/lattice_length_a", 6.2*Units::nanometer, 1.0*Units::nanometer,
+// TRange<double>(4.0*Units::nanometer, 8.0*Units::nanometer) );
fitSuite->addFitParameter("*/nanoparticle_radius", 5.7*Units::nanometer, 1.0*Units::nanometer,
TRange<double>(2.0*Units::nanometer, 8.0*Units::nanometer) );
fitSuite->addFitParameter("*/sigma_nanoparticle_radius", 0.1*Units::nanometer, 0.05*Units::nanometer,
TRange<double>(0.01*Units::nanometer, 2.0*Units::nanometer) );
- fitSuite->addFitParameter("*/meso_height", 500.0*Units::nanometer, 100.0*Units::nanometer,
- TRange<double>(100.0*Units::nanometer, 2000.0*Units::nanometer) );
- fitSuite->addFitParameter("*/meso_radius", 1000.0*Units::nanometer, 100.0*Units::nanometer,
- TRange<double>(100.0*Units::nanometer, 5000.0*Units::nanometer) );
- fitSuite->addFitParameter("*/sigma_meso_height", 5.0*Units::nanometer, 1.0*Units::nanometer,
- TRange<double>(10.0*Units::nanometer, 200.0*Units::nanometer) );
- fitSuite->addFitParameter("*/sigma_meso_radius", 50.0*Units::nanometer, 10.0*Units::nanometer,
- TRange<double>(10.0*Units::nanometer, 500.0*Units::nanometer) );
- fitSuite->addFitParameter("*/sigma_lattice_length_a", 1.5*Units::nanometer, 0.5*Units::nanometer,
- TRange<double>(0.01*Units::nanometer, 4.0*Units::nanometer) );
- fitSuite->addFitParameter("*/surface_filling_ratio", 0.25, 0.1,
- TRange<double>(0.1, 0.4) );
- fitSuite->addFitParameter("*/roughness", 1.0*Units::nanometer, 0.1*Units::nanometer,
- TRange<double>(0.01*Units::nanometer, 50.0*Units::nanometer) );
- fitSuite->addFitParameter("*/ResolutionFunction2D/sigma_x", 0.0002, 0.00001,
- TRange<double>(0.0, 0.002) );
- fitSuite->addFitParameter("*/ResolutionFunction2D/sigma_y", 0.0002, 0.00001,
- TRange<double>(0.0, 0.002) );
+// fitSuite->addFitParameter("*/meso_height", 500.0*Units::nanometer, 100.0*Units::nanometer,
+// TRange<double>(100.0*Units::nanometer, 2000.0*Units::nanometer) );
+// fitSuite->addFitParameter("*/meso_radius", 1000.0*Units::nanometer, 100.0*Units::nanometer,
+// TRange<double>(100.0*Units::nanometer, 5000.0*Units::nanometer) );
+// fitSuite->addFitParameter("*/sigma_meso_height", 5.0*Units::nanometer, 1.0*Units::nanometer,
+// TRange<double>(10.0*Units::nanometer, 200.0*Units::nanometer) );
+// fitSuite->addFitParameter("*/sigma_meso_radius", 50.0*Units::nanometer, 10.0*Units::nanometer,
+// TRange<double>(10.0*Units::nanometer, 500.0*Units::nanometer) );
+// fitSuite->addFitParameter("*/sigma_lattice_length_a", 1.5*Units::nanometer, 0.5*Units::nanometer,
+// TRange<double>(0.01*Units::nanometer, 4.0*Units::nanometer) );
+// fitSuite->addFitParameter("*/surface_filling_ratio", 0.25, 0.1,
+// TRange<double>(0.1, 0.4) );
+// fitSuite->addFitParameter("*/roughness", 1.0*Units::nanometer, 0.1*Units::nanometer,
+// TRange<double>(0.01*Units::nanometer, 50.0*Units::nanometer) );
+// fitSuite->addFitParameter("*/ResolutionFunction2D/sigma_x", 0.0002, 0.00001,
+// TRange<double>(0.0, 0.002) );
+// fitSuite->addFitParameter("*/ResolutionFunction2D/sigma_y", 0.0002, 0.00001,
+// TRange<double>(0.0, 0.002) );
IsGISAXSTools::setMinimum(1e2);
std::string tree_file_name = Utils::FileSystem::GetHomePath()+"Examples/MesoCrystals/ex02_fitspheres/mesofit.tree";
diff --git a/Core/Core.pro b/Core/Core.pro
index 510ae680ae4..3f540c5be46 100644
--- a/Core/Core.pro
+++ b/Core/Core.pro
@@ -63,6 +63,7 @@ SOURCES += \
Samples/src/ICompositeSample.cpp \
Samples/src/IMaterial.cpp \
Samples/src/InterferenceFunction1DParaCrystal.cpp \
+ Samples/src/InterferenceFunction2DParaCrystal.cpp \
Samples/src/IRoughness.cpp \
Samples/src/ISample.cpp \
Samples/src/Lattice.cpp \
@@ -180,6 +181,7 @@ HEADERS += \
Samples/inc/IInterferenceFunction.h \
Samples/inc/IMaterial.h \
Samples/inc/InterferenceFunction1DParaCrystal.h \
+ Samples/inc/InterferenceFunction2DParaCrystal.h \
Samples/inc/InterferenceFunctionNone.h \
Samples/inc/IRoughness.h \
Samples/inc/ISample.h \
diff --git a/Core/Samples/inc/InterferenceFunction1DParaCrystal.h b/Core/Samples/inc/InterferenceFunction1DParaCrystal.h
index 7f09ee323ad..42a90a36113 100644
--- a/Core/Samples/inc/InterferenceFunction1DParaCrystal.h
+++ b/Core/Samples/inc/InterferenceFunction1DParaCrystal.h
@@ -11,7 +11,7 @@
// ********************************************************************
//! @file InterferenceFunction1DParaCrystal.h
//! @brief Definition of InterferenceFunction1DParaCrystal class
-//! @author herck
+//! @author Scientific Computing Group at FRM II
//! @date 19.06.2012
#include "IInterferenceFunction.h"
@@ -39,7 +39,7 @@ private:
//! initialize pool parameters, i.e. register some of class members for later access via parameter pool
virtual void init_parameters();
- // replace these with strategy pattern for different algorithms
+ //TODO: replace these with strategy pattern for different algorithms
complex_t FTGaussianCorrLength(double qpar) const;
};
diff --git a/Core/Samples/inc/InterferenceFunction2DParaCrystal.h b/Core/Samples/inc/InterferenceFunction2DParaCrystal.h
new file mode 100644
index 00000000000..8e336dea4fe
--- /dev/null
+++ b/Core/Samples/inc/InterferenceFunction2DParaCrystal.h
@@ -0,0 +1,81 @@
+#ifndef INTERFERENCEFUNCTION2DPARACRYSTAL_H_
+#define INTERFERENCEFUNCTION2DPARACRYSTAL_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 InterferenceFunction2DParaCrystal.h
+//! @brief Definition of InterferenceFunction2DParaCrystal class
+//! @author Scientific Computing Group at FRM II
+//! @date Oct 17, 2012
+
+#include "IInterferenceFunction.h"
+
+class InterferenceFunction2DParaCrystal : public IInterferenceFunction
+{
+public:
+ InterferenceFunction2DParaCrystal(double peak_distance, double alpha_lattice, double width, double corr_length=0.0);
+ virtual ~InterferenceFunction2DParaCrystal() {}
+ virtual InterferenceFunction2DParaCrystal *clone() const {
+ InterferenceFunction2DParaCrystal *p_new = new InterferenceFunction2DParaCrystal(m_peak_distance, m_alpha_lattice, m_width, m_corr_length);
+ p_new->setDomainSizes(m_domain_size_1, m_domain_size_2);
+ return p_new;
+ }
+ static InterferenceFunction2DParaCrystal *createSquare(double peak_distance, double width, double corr_length=0.0,
+ double domain_size_1=0.0, double domain_size_2=0.0) {
+ InterferenceFunction2DParaCrystal *p_new = new InterferenceFunction2DParaCrystal(peak_distance, M_PI/2.0, width, corr_length);
+ p_new->setDomainSizes(domain_size_1, domain_size_2);
+ return p_new; return new InterferenceFunction2DParaCrystal(peak_distance, M_PI/2.0, width, corr_length);
+ }
+ static InterferenceFunction2DParaCrystal *createHexagonal(double peak_distance, double width, double corr_length=0.0,
+ double domain_size_1=0.0, double domain_size_2=0.0) {
+ InterferenceFunction2DParaCrystal *p_new = new InterferenceFunction2DParaCrystal(peak_distance, 2.0*M_PI/3.0, width, corr_length);
+ p_new->setDomainSizes(domain_size_1, domain_size_2);
+ return p_new;
+ }
+
+ void setDomainSizes(double size_1, double size_2) {
+ m_domain_size_1 = size_1;
+ m_domain_size_2 = size_2;
+ }
+
+ virtual double evaluate(const cvector_t &q) const;
+
+protected:
+ double m_peak_distance;
+ double m_alpha_lattice; //!< Angle between lattice basis vectors
+ double m_width;
+ double m_corr_length;
+ bool m_use_corr_length;
+ double m_domain_size_1;
+ double m_domain_size_2;
+private:
+ //! copy constructor and assignment operator are hidden since there is a clone method
+ InterferenceFunction2DParaCrystal(const InterferenceFunction2DParaCrystal &);
+ InterferenceFunction2DParaCrystal &operator=(const InterferenceFunction2DParaCrystal &);
+
+ //! initialize pool parameters, i.e. register some of class members for later access via parameter pool
+ virtual void init_parameters();
+
+ //! Calculate interference function for fixed rotation xi
+ double interferenceForXi(double xi) const;
+
+ //! calculate interference function for fixed xi in 1d
+ double interference1D(double qpar, double xi, double domain_size) const;
+
+ //TODO: replace these with strategy pattern for different algorithms
+ complex_t FTCauchyDistribution(double qpar, double xi) const;
+
+ mutable double m_qpar;
+};
+
+double wrapFunctionForGSL(double xi, void* p_unary_function);
+
+
+
+#endif /* INTERFERENCEFUNCTION2DPARACRYSTAL_H_ */
diff --git a/Core/Samples/src/InterferenceFunction1DParaCrystal.cpp b/Core/Samples/src/InterferenceFunction1DParaCrystal.cpp
index aa81769838a..9038d13376c 100644
--- a/Core/Samples/src/InterferenceFunction1DParaCrystal.cpp
+++ b/Core/Samples/src/InterferenceFunction1DParaCrystal.cpp
@@ -25,7 +25,9 @@ void InterferenceFunction1DParaCrystal::init_parameters()
double InterferenceFunction1DParaCrystal::evaluate(const cvector_t &q) const
{
- double qpar = q.magxy().real();
+ double qxr = q.x().real();
+ double qyr = q.y().real();
+ double qpar = std::sqrt(qxr*qxr + qyr*qyr);
complex_t p_transformed = FTGaussianCorrLength(qpar);
double interference_function = 1.0 + 2*(p_transformed/(complex_t(1.0, 0.0)-p_transformed)).real();
return interference_function;
diff --git a/Core/Samples/src/InterferenceFunction2DParaCrystal.cpp b/Core/Samples/src/InterferenceFunction2DParaCrystal.cpp
new file mode 100644
index 00000000000..43a3f630b8e
--- /dev/null
+++ b/Core/Samples/src/InterferenceFunction2DParaCrystal.cpp
@@ -0,0 +1,97 @@
+#include "InterferenceFunction2DParaCrystal.h"
+#include "MathFunctions.h"
+
+#include <functional>
+
+double wrapFunctionForGSL(double xi, void* p_unary_function)
+{
+ std::binder1st<std::const_mem_fun1_t<double, InterferenceFunction2DParaCrystal, double> > *p_f =
+ (std::binder1st<std::const_mem_fun1_t<double, InterferenceFunction2DParaCrystal, double> > *)p_unary_function;
+ return (*p_f)(xi);
+}
+
+InterferenceFunction2DParaCrystal::InterferenceFunction2DParaCrystal(double peak_distance, double alpha_lattice, double width, double corr_length)
+: m_peak_distance(peak_distance)
+, m_alpha_lattice(alpha_lattice)
+, m_width(width)
+, m_corr_length(corr_length)
+, m_use_corr_length(true)
+, m_domain_size_1(0.0)
+, m_domain_size_2(0.0)
+{
+ setName("InterferenceFunction2DParaCrystal");
+ if (m_corr_length==0.0) {
+ m_use_corr_length = false;
+ }
+ init_parameters();
+}
+
+double InterferenceFunction2DParaCrystal::evaluate(const cvector_t &q) const
+{
+ double qxr = q.x().real();
+ double qyr = q.y().real();
+ m_qpar = std::sqrt(qxr*qxr + qyr*qyr);
+ std::binder1st<std::const_mem_fun1_t<double, InterferenceFunction2DParaCrystal, double> > f_base = std::bind1st(std::mem_fun(&InterferenceFunction2DParaCrystal::interferenceForXi), this);
+ gsl_function f;
+ f.function = &wrapFunctionForGSL;
+ f.params = &f_base;
+ double result = MathFunctions::Integrate1D(&f, 0.0, M_PI)/M_PI;
+ return result;
+}
+
+void InterferenceFunction2DParaCrystal::init_parameters()
+{
+ getParameterPool()->clear();
+ getParameterPool()->registerParameter("peak_distance", &m_peak_distance);
+ getParameterPool()->registerParameter("width", &m_width);
+ getParameterPool()->registerParameter("corr_length", &m_corr_length);
+}
+
+
+double InterferenceFunction2DParaCrystal::interferenceForXi(double xi) const
+{
+ double result = interference1D(m_qpar, xi, m_domain_size_1)*interference1D(m_qpar, xi + m_alpha_lattice, m_domain_size_2);
+ return result;
+}
+
+double InterferenceFunction2DParaCrystal::interference1D(double qpar,
+ double xi, double domain_size) const
+{
+ double result;
+ int n = (int)std::abs(domain_size/m_peak_distance);
+ double nd = (double)n;
+ complex_t fp = FTCauchyDistribution(qpar, xi);
+ if (n<1) {
+ result = ((1.0 + fp)/(1.0 - fp)).real();
+ }
+ else {
+ if (std::abs(1.0-fp) < Numeric::double_epsilon) {
+ result = nd;
+ }
+ else {
+ complex_t tmp;
+ if (std::log(std::abs(fp)+Numeric::double_min)*nd < std::log(Numeric::double_min)) {
+ tmp = complex_t(0.0, 0.0);
+ }
+ else {
+ tmp = std::pow(fp,n-1);
+ }
+ // TODO: remove factor 2.0 in second term
+ double intermediate = ((1.0-1.0/nd)*fp/(1.0-fp) - fp*fp*(1.0-tmp)/nd/(1.0-fp)/(1.0-fp)).real();
+ result = 1.0 + 2.0*intermediate;
+ }
+ }
+ return result;
+}
+
+complex_t InterferenceFunction2DParaCrystal::FTCauchyDistribution(double qpar, double xi) const
+{
+ complex_t phase = std::exp(complex_t(0.0, 1.0)*qpar*m_peak_distance*std::cos(xi));
+ double amplitude = std::pow(1.0+qpar*qpar*m_width*m_width, -1.5);
+ complex_t result = phase*amplitude;
+ if (m_use_corr_length) {
+ result *= std::exp(-m_peak_distance/m_corr_length);
+ }
+ return result;
+}
+
diff --git a/Core/Tools/inc/MathFunctions.h b/Core/Tools/inc/MathFunctions.h
index 238c14791c0..83011e34a2f 100644
--- a/Core/Tools/inc/MathFunctions.h
+++ b/Core/Tools/inc/MathFunctions.h
@@ -14,14 +14,16 @@
//! @author Scientific Computing Group at FRM II
//! @date 20.04.2012
-#include <cstdlib>
-#include <vector>
-#include "gsl/gsl_sf_bessel.h"
-#include "gsl/gsl_sf_trig.h"
#include "Types.h"
#include "Units.h"
#include "Numeric.h"
+#include <cstdlib>
+#include <vector>
+
+#include "gsl/gsl_sf_bessel.h"
+#include "gsl/gsl_sf_trig.h"
+#include "gsl/gsl_integration.h"
namespace MathFunctions
{
@@ -55,53 +57,22 @@ std::vector<complex_t > FastFourierTransform(const std::vector<double > &data, T
std::vector<complex_t> ConvolveFFT(const std::vector<double> &signal, const std::vector<double> &resfunc);
//! fast sine calculations (not actually fast)
-inline double FastSin(const double& x) {
- const double P = 0.225f;
- const double A = 16 * std::sqrt(P);
- const double B = (1 - P) / std::sqrt(P);
- double y = x / (2 * M_PI);
- y = y - std::floor(y + 0.5); // y in range -0.5..0.5
- y = A * y * (0.5 - std::abs(y));
- return y * (B + std::abs(y));
-}
+double FastSin(const double& x);
//! fast cosine calculation (not actually fast)
-inline double FastCos(const double& x) {
- const double P = 0.225f;
- const double A = 16 * std::sqrt(P);
- const double B = (1 - P) / std::sqrt(P);
- double y = x / (2 * M_PI)+0.25; // pi/2. shift
- y = y - std::floor(y + 0.5); // y in range -0.5..0.5
- y = A * y * (0.5 - std::abs(y));
- return y * (B + std::abs(y));
-}
+double FastCos(const double& x);
//! fast complex sine calculation
-inline complex_t FastSin(const complex_t &x) {
- // sin(a+bi) = sin(a)cosh(b) + i*cos(a)*sinh(b);
- //return complex_t( FastSin(x.real())*std::cosh(x.imag()), FastCos(x.real())*std::sinh(x.imag()));
- return complex_t( std::sin(x.real())*std::cosh(x.imag()), std::cos(x.real())*std::sinh(x.imag()));
-}
+complex_t FastSin(const complex_t &x);
//! fast complex cosine calculation
-inline complex_t FastCos(const complex_t &x) {
- // cos(a+bi) = cos(a)cosh(b) - i*sin(a)*sinh(b);
- //return complex_t( FastCos(x.real())*std::cosh(x.imag()), -1*FastSin(x.real())*std::sinh(x.imag()));
- return complex_t( std::cos(x.real())*std::cosh(x.imag()), -1*std::sin(x.real())*std::sinh(x.imag()));
-}
+complex_t FastCos(const complex_t &x);
//! simultaneous complex sine and cosine calculations
-inline void FastSinCos(const complex_t &x, complex_t &xsin, complex_t &xcos)
-{
- double sina = FastSin(x.real());
- double cosa = std::sqrt(1-sina*sina);
- double sinhb = std::sinh(x.imag());
- double coshb = std::sqrt(1-sinhb*sinhb);
- xsin.real() =sina*coshb;
- xsin.imag() =cosa*sinhb;
- xcos.real() =cosa*coshb;
- xcos.imag() =-sina*sinhb;
-}
+void FastSinCos(const complex_t &x, complex_t &xsin, complex_t &xcos);
+
+//! numerical integration
+double Integrate1D(gsl_function *p_function, double start, double end);
} // Namespace MathFunctions
@@ -145,7 +116,53 @@ inline complex_t MathFunctions::Laue(complex_t value, size_t N) // Exp(iNx/2)*Si
return std::exp(complex_t(0.0, 1.0)*value*(double)N/2.0)*std::sin(value*(N+1.0)/2.0)/std::sin(value/2.0);
}
+//! fast sine calculations (not actually fast)
+inline double MathFunctions::FastSin(const double& x) {
+ const double P = 0.225f;
+ const double A = 16 * std::sqrt(P);
+ const double B = (1 - P) / std::sqrt(P);
+ double y = x / (2 * M_PI);
+ y = y - std::floor(y + 0.5); // y in range -0.5..0.5
+ y = A * y * (0.5 - std::abs(y));
+ return y * (B + std::abs(y));
+}
+
+//! fast cosine calculation (not actually fast)
+inline double MathFunctions::FastCos(const double& x) {
+ const double P = 0.225f;
+ const double A = 16 * std::sqrt(P);
+ const double B = (1 - P) / std::sqrt(P);
+ double y = x / (2 * M_PI)+0.25; // pi/2. shift
+ y = y - std::floor(y + 0.5); // y in range -0.5..0.5
+ y = A * y * (0.5 - std::abs(y));
+ return y * (B + std::abs(y));
+}
+
+//! fast complex sine calculation
+inline complex_t MathFunctions::FastSin(const complex_t &x) {
+ // sin(a+bi) = sin(a)cosh(b) + i*cos(a)*sinh(b);
+ //return complex_t( FastSin(x.real())*std::cosh(x.imag()), FastCos(x.real())*std::sinh(x.imag()));
+ return complex_t( std::sin(x.real())*std::cosh(x.imag()), std::cos(x.real())*std::sinh(x.imag()));
+}
+//! fast complex cosine calculation
+inline complex_t MathFunctions::FastCos(const complex_t &x) {
+ // cos(a+bi) = cos(a)cosh(b) - i*sin(a)*sinh(b);
+ //return complex_t( FastCos(x.real())*std::cosh(x.imag()), -1*FastSin(x.real())*std::sinh(x.imag()));
+ return complex_t( std::cos(x.real())*std::cosh(x.imag()), -1*std::sin(x.real())*std::sinh(x.imag()));
+}
+//! simultaneous complex sine and cosine calculations
+inline void MathFunctions::FastSinCos(const complex_t &x, complex_t &xsin, complex_t &xcos)
+{
+ double sina = FastSin(x.real());
+ double cosa = std::sqrt(1-sina*sina);
+ double sinhb = std::sinh(x.imag());
+ double coshb = std::sqrt(1-sinhb*sinhb);
+ xsin.real() =sina*coshb;
+ xsin.imag() =cosa*sinhb;
+ xcos.real() =cosa*coshb;
+ xcos.imag() =-sina*sinhb;
+}
#endif // MATHFUNCTIONS_H
diff --git a/Core/Tools/src/MathFunctions.cpp b/Core/Tools/src/MathFunctions.cpp
index dffe15451b0..173bd05ceee 100644
--- a/Core/Tools/src/MathFunctions.cpp
+++ b/Core/Tools/src/MathFunctions.cpp
@@ -192,3 +192,13 @@ std::vector<complex_t> MathFunctions::ConvolveFFT(const std::vector<double> &sig
std::vector<complex_t > result = MathFunctions::FastFourierTransform(fft_prod, MathFunctions::BackwardFFT);
return result;
}
+
+double MathFunctions::Integrate1D(gsl_function *p_function, double start,
+ double end)
+{
+ gsl_integration_workspace *ws = gsl_integration_workspace_alloc(200);
+ double result, error;
+ gsl_integration_qag(p_function, start, end, 1e-10, 1e-8, 50, 1, ws, &result, &error);
+ gsl_integration_workspace_free(ws);
+ return result;
+}
diff --git a/Examples/IsGISAXS_examples/ex-4/1DDL.inp b/Examples/IsGISAXS_examples/ex-4/1DDL.inp
new file mode 100755
index 00000000000..ec1f7b51c77
--- /dev/null
+++ b/Examples/IsGISAXS_examples/ex-4/1DDL.inp
@@ -0,0 +1,74 @@
+##########################################
+# GISAXS SIMULATIONS : INPUT PARAMETERS
+###########################################
+
+# Base filename
+1DDL
+############################ Framework and beam parameters ############################################
+# Framework Diffuse, Multilayer, Number of index slices, Polarization
+ DWBA LMA 0 25 ss
+# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl
+ 0.1 none 0.3 0.08 0.12 20 3
+# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi
+ 0.2 none 0.1 0.15 0.25 30 2
+# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi
+ 0 none 0.5 -0.5 0.5 10 2
+# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm)
+ 6.E-06 2.e-8 0. 1.E-05 5.E-07 0.
+# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH
+ 6.E-04 2.e-8 0 8.E-04 2.e-8
+################################# Grid parameters ######################################################
+# Ewald mode
+ T
+# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2)
+ 0. 2 0. 2 100 100
+# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3)
+ -1 1 -1 1 -2 0 200 200 1
+################################## Particle parameters #################################################
+# Number of different particle types
+1
+# Particle type, Probability
+cylinder 1
+# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R
+ 54.73 1. 1. 0.8 0.8
+# Shell thicknesses (nm) : dR, dH, dW
+ 0 0 0
+# H_uncoupled, W_uncoupled
+ T T
+# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR
+ 5 none 0.01 0.1 11 100 4
+# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H
+ 1 none 0.1 0.1 11 25 2 0
+# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W
+ 2 none 0.4 1 300 15 2 0
+# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ
+ 0 none 20. 0 120 30 2
+##################################### Lattice parameters #################################################
+# Lattice type
+ 1DDL
+# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off
+ 20 7 gau 0.5 0 1000
+# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR
+ 0.007 25 0.3 1.
+# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed
+ 10 10 90. F
+ Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi
+ 0 gate 20 0. 240. 3 -2
+ Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL
+ 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2
+# Imperfect lattice : Rod description, Rod shape,
+ rec_ellip cau cau
+ Correlation lenghts(nm), Rod orientation(deg)
+ 3000 1000 0 90
+# Paracrystal : Probability description
+ ellip
+ Disorder factors w(nm), DL-statistical distribution and rod orientation (deg)
+ 0.5 0.5 0.5 0.5
+ cau cau cau cau
+ 0 90 0 90
+# Pattern : Regular pattern content, Number of particles per pattern
+ F 2
+ Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1
+ 0. 0. 0. 0. 0.
+ 0.5 0.5 0. 0. 0.
+
diff --git a/Examples/IsGISAXS_examples/ex-4/2DDLh.inp b/Examples/IsGISAXS_examples/ex-4/2DDLh.inp
new file mode 100755
index 00000000000..bae2f0b874a
--- /dev/null
+++ b/Examples/IsGISAXS_examples/ex-4/2DDLh.inp
@@ -0,0 +1,74 @@
+##########################################
+# GISAXS SIMULATIONS : INPUT PARAMETERS
+###########################################
+
+# Base filename
+2DDLh
+############################ Framework and beam parameters ############################################
+# Framework Diffuse, Multilayer, Number of index slices, Polarization
+ DWBA LMA 0 25 ss
+# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl
+ 0.1 none 0.3 0.08 0.12 20 3
+# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi
+ 0.2 none 0.1 0.15 0.25 30 2
+# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi
+ 0 none 0.5 -0.5 0.5 10 2
+# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm)
+ 6.E-06 2.e-8 0. 1.E-05 5.E-07 0.
+# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH
+ 6.E-04 2.e-8 0 8.E-04 2.e-8
+################################# Grid parameters ######################################################
+# Ewald mode
+ T
+# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2)
+ 0. 2 0. 2 100 100
+# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3)
+ -1 1 -1 1 -2 0 200 200 1
+################################## Particle parameters #################################################
+# Number of different particle types
+1
+# Particle type, Probability
+cylinder 1
+# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R
+ 54.73 1. 1. 0.8 0.8
+# Shell thicknesses (nm) : dR, dH, dW
+ 0 0 0
+# H_uncoupled, W_uncoupled
+ T T
+# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR
+ 5 none 0.01 0.1 11 100 4
+# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H
+ 1 none 0.1 0.1 11 25 2 0
+# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W
+ 2 none 0.4 1 300 15 2 0
+# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ
+ 0 none 20. 0 120 30 2
+##################################### Lattice parameters #################################################
+# Lattice type
+ 2DDLh
+# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off
+ 20 1 cau 0.5 0 1000
+# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR
+ 0.007 25 0.3 1.
+# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed
+ 10 10 90. F
+ Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi
+ 0 none 20 0. 240. 3 -2
+ Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL
+ 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2
+# Imperfect lattice : Rod description, Rod shape,
+ rec_ellip cau cau
+ Correlation lenghts(nm), Rod orientation(deg)
+ 3000 1000 0 90
+# Paracrystal : Probability description
+ ellip
+ Disorder factors w(nm), DL-statistical distribution and rod orientation (deg)
+ 0.5 0.5 0.5 0.5
+ cau cau cau cau
+ 0 90 0 90
+# Pattern : Regular pattern content, Number of particles per pattern
+ F 2
+ Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1
+ 0. 0. 0. 0. 0.
+ 0.5 0.5 0. 0. 0.
+
diff --git a/Examples/IsGISAXS_examples/ex-4/isgi_1DDL.ima b/Examples/IsGISAXS_examples/ex-4/isgi_1DDL.ima
new file mode 100644
index 00000000000..ca3421b3ca6
--- /dev/null
+++ b/Examples/IsGISAXS_examples/ex-4/isgi_1DDL.ima
@@ -0,0 +1,100 @@
+ 1.0006332698E-26 3.7036229285E+05 1.4642999660E+06 3.2287600316E+06 5.5678007476E+06 8.3299752257E+06 1.1289223301E+07 1.4115794382E+07 1.6320624637E+07 1.7055814922E+07 9.4728197837E+06 6.0722343390E+06 4.8963108995E+06 4.1359972030E+06 3.5305241588E+06 3.0035021516E+06 2.5321972986E+06 2.1124612296E+06 1.7450417434E+06 1.4299429075E+06 1.1647837653E+06 9.4506943067E+05 7.6510119264E+05 6.1885886606E+05 5.0061397739E+05 4.0526125864E+05 3.2844083785E+05 2.6653259300E+05 2.1658539551E+05 1.7622147634E+05 1.4353846387E+05 1.1702002413E+05 9.5459234984E+04 7.7895233276E+04 6.3561999526E+04 5.1847527785E+04 4.2261547812E+04 3.4410127994E+04 2.7975734955E+04 2.2701582706E+04 1.8379336943E+04 1.4839437263E+04 1.1943460780E+04 9.5780786499E+03 7.6502575319E+03 6.0834362393E+03 4.8144683749E+03 3.7911684949E+03 2.9703353817E+03 2.3161538094E+03 1.7988976525E+03 1.3938737925E+03 1.0805591565E+03 8.4189322755E+02 6.6369617077E+02 5.3418882450E+02 4.4359558855E+02 3.8381501310E+02 3.4814586551E+02 3.3105881066E+02 3.2800571415E+02 3.3526007351E+02 3.4978327877E+02 3.6911236539E+02 3.9126569693E+02 4.1466364138E+02 4.3806181335E+02 4.6049486819E+02 4.8122917232E+02 4.9972295114E+02 5.1559274401E+02 5.2858518408E+02 5.3855327664E+02 5.4543647915E+02 5.4924399430E+02 5.5004077773E+02 5.4793583801E+02 5.4307247026E+02 5.3562011880E+02 5.2576761000E+02 5.1371753508E+02 4.9968159611E+02 4.8387675627E+02 4.6652206006E+02 4.4783600947E+02 4.2803440057E+02 4.0732853964E+02 3.8592377188E+02 3.6401826677E+02 3.4180201406E+02 3.1945599309E+02 2.9715148503E+02 2.7504950418E+02 2.5330032967E+02 2.3204312332E+02 2.1140562321E+02 1.9150390556E+02 1.7244221013E+02 1.5431282600E+02 1.3719603651E+02
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diff --git a/Examples/IsGISAXS_examples/ex-4/isgi_2DDLh.ima b/Examples/IsGISAXS_examples/ex-4/isgi_2DDLh.ima
new file mode 100644
index 00000000000..05485df03d4
--- /dev/null
+++ b/Examples/IsGISAXS_examples/ex-4/isgi_2DDLh.ima
@@ -0,0 +1,100 @@
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--
GitLab