From f82f5dd8bc7e8f63cc2cae88f033972e655f90d5 Mon Sep 17 00:00:00 2001
From: Walter Van Herck <w.van.herck@fz-juelich.de>
Date: Thu, 12 Sep 2013 17:05:59 +0200
Subject: [PATCH] Fixed calculation of polarized mesocrystals
---
.cproject | 3 -
App/App.pro | 2 +
App/inc/TestPolarizedMeso.h | 57 ++++++
App/src/FunctionalTestFactory.cpp | 6 +
App/src/TestPolarizedDWBA.cpp | 2 +-
App/src/TestPolarizedMeso.cpp | 176 ++++++++++++++++++
Core/Algorithms/src/LayerStrategyBuilder.cpp | 33 ++--
Core/FormFactors/inc/FormFactorCrystal.h | 2 +-
Core/FormFactors/src/FormFactorCrystal.cpp | 18 +-
.../src/FormFactorDecoratorMaterial.cpp | 4 +-
...FormFactorDecoratorMultiPositionFactor.cpp | 4 +-
Core/Samples/inc/Crystal.h | 2 +-
Core/Samples/inc/IClusteredParticles.h | 5 +
Core/Samples/inc/ISampleVisitor.h | 11 ++
Core/Samples/inc/LatticeBasis.h | 2 +-
Core/Samples/inc/MesoCrystal.h | 5 +-
Core/Samples/src/LatticeBasis.cpp | 2 +-
Core/Samples/src/MesoCrystal.cpp | 6 +
Core/Tools/inc/FastVector.h | 6 +-
Core/Tools/inc/SampleMaterialVisitor.h | 3 +
Core/Tools/inc/SamplePrintVisitor.h | 3 +
Core/Tools/src/SampleMaterialVisitor.cpp | 30 +++
Core/Tools/src/SamplePrintVisitor.cpp | 52 +++++-
.../SampleDesigner/ISampleToIView.h | 4 +
XCode_BornAgain.xcodeproj/project.pbxproj | 6 +
25 files changed, 399 insertions(+), 45 deletions(-)
create mode 100644 App/inc/TestPolarizedMeso.h
create mode 100644 App/src/TestPolarizedMeso.cpp
diff --git a/.cproject b/.cproject
index b511b7401b1..98b416ee0f8 100644
--- a/.cproject
+++ b/.cproject
@@ -71,9 +71,6 @@
</cconfiguration>
<cconfiguration id="cdt.managedbuild.toolchain.gnu.macosx.base.45089428.1343516600">
<storageModule buildSystemId="org.eclipse.cdt.managedbuilder.core.configurationDataProvider" id="cdt.managedbuild.toolchain.gnu.macosx.base.45089428.1343516600" moduleId="org.eclipse.cdt.core.settings" name="Debug">
- <macros>
- <stringMacro name="BORNAGAIN_DEBUG" type="VALUE_TEXT" value="yes"/>
- </macros>
<externalSettings>
<externalSetting>
<entry flags="RESOLVED" kind="macro" name="BornAgain_DEBUG" value="yes"/>
diff --git a/App/App.pro b/App/App.pro
index d03b87353c1..9e88f607296 100644
--- a/App/App.pro
+++ b/App/App.pro
@@ -83,6 +83,7 @@ SOURCES += \
src/TestPolarizedDWBA.cpp \
src/TestPolarizedDWBATerms.cpp \
src/TestPolarizedDWBAZeroMag.cpp \
+ src/TestPolarizedMeso.cpp \
src/TestRootTree.cpp \
src/TestRoughness.cpp \
src/TestSpecularMagnetic.cpp \
@@ -147,6 +148,7 @@ HEADERS += \
inc/TestPolarizedDWBA.h \
inc/TestPolarizedDWBATerms.h \
inc/TestPolarizedDWBAZeroMag.h \
+ inc/TestPolarizedMeso.h \
inc/TestRootTree.h \
inc/TestRoughness.h \
inc/TestSpecularMagnetic.h \
diff --git a/App/inc/TestPolarizedMeso.h b/App/inc/TestPolarizedMeso.h
new file mode 100644
index 00000000000..8776205b474
--- /dev/null
+++ b/App/inc/TestPolarizedMeso.h
@@ -0,0 +1,57 @@
+// ************************************************************************** //
+//
+// BornAgain: simulate and fit scattering at grazing incidence
+//
+//! @file App/inc/TestPolarizedMeso.h
+//! @brief Defines class TestPolarizedMeso.
+//!
+//! @homepage http://apps.jcns.fz-juelich.de/BornAgain
+//! @license GNU General Public License v3 or higher (see COPYING)
+//! @copyright Forschungszentrum Jülich GmbH 2013
+//! @authors Scientific Computing Group at MLZ Garching
+//! @authors C. Durniak, G. Pospelov, W. Van Herck, J. Wuttke
+//
+// ************************************************************************** //
+
+#ifndef TESTPOLARIZEDMESO_H_
+#define TESTPOLARIZEDMESO_H_
+
+#include "IFunctionalTest.h"
+#include "MultiLayer.h"
+
+class MesoCrystal;
+class Lattice;
+
+//! Functional test for polarized DWBA with mesocrystal.
+
+class TestPolarizedMeso : public IFunctionalTest
+{
+public:
+ TestPolarizedMeso();
+ virtual ~TestPolarizedMeso();
+
+ virtual void execute();
+
+private:
+ MultiLayer *createSample() const;
+ MesoCrystal* createMeso(double a, double c, const IMaterial *p_material,
+ double cube_size, const IFormFactor* p_meso_form_factor) const;
+ const Lattice *createLattice(double a, double c) const;
+ MultiLayer *mp_sample; //!< pointer to multilayer sample
+ double m_meso_width;
+ double m_surface_filling_ratio;
+ double m_meso_height;
+// double m_sigma_meso_height;
+// double m_sigma_meso_radius;
+ double m_lattice_length_a;
+ double m_lattice_length_c;
+ double m_nanoparticle_size;
+// double m_sigma_nanoparticle_size;
+// double m_sigma_lattice_length_a;
+// double m_roughness;
+};
+
+
+
+
+#endif /* TESTPOLARIZEDMESO_H_ */
diff --git a/App/src/FunctionalTestFactory.cpp b/App/src/FunctionalTestFactory.cpp
index c2d75d83876..b9e4f95d82a 100644
--- a/App/src/FunctionalTestFactory.cpp
+++ b/App/src/FunctionalTestFactory.cpp
@@ -49,6 +49,7 @@
#include "TestPolarizedDWBA.h"
#include "TestPolarizedDWBATerms.h"
#include "TestPolarizedDWBAZeroMag.h"
+#include "TestPolarizedMeso.h"
#include "TestRootTree.h"
#include "TestRoughness.h"
#include "TestSpecularMagnetic.h"
@@ -324,5 +325,10 @@ void RegisterFunctionalTests(FunctionalTestFactory *p_test_factory)
IFactoryCreateFunction<TestPolarizedDWBATerms, IFunctionalTest>,
"functional test: compare different terms in DWBA between"
" scalar and matrix computation");
+ p_test_factory->registerItem(
+ "polarizedMeso",
+ IFactoryCreateFunction<TestPolarizedMeso, IFunctionalTest>,
+ "functional test: polarized mesocrystals");
+
}
diff --git a/App/src/TestPolarizedDWBA.cpp b/App/src/TestPolarizedDWBA.cpp
index 6357f331a00..49a992d5e43 100644
--- a/App/src/TestPolarizedDWBA.cpp
+++ b/App/src/TestPolarizedDWBA.cpp
@@ -35,7 +35,7 @@ void TestPolarizedDWBA::execute()
mp_sample = dynamic_cast<MultiLayer *>(SampleFactory::createSample(
"PolarizedDWBATestCase"));
- // calculate scattered intesity from sample
+ // calculate scattered intensity from sample
Simulation simulation(mp_options);
simulation.setDetectorParameters(
100, -1.0*Units::degree, 1.0*Units::degree, 100,
diff --git a/App/src/TestPolarizedMeso.cpp b/App/src/TestPolarizedMeso.cpp
new file mode 100644
index 00000000000..b00ea5e3bf3
--- /dev/null
+++ b/App/src/TestPolarizedMeso.cpp
@@ -0,0 +1,176 @@
+// ************************************************************************** //
+//
+// BornAgain: simulate and fit scattering at grazing incidence
+//
+//! @file App/src/TestPolarizedMeso.cpp
+//! @brief Implements class TestPolarizedMeso.
+//!
+//! @homepage http://apps.jcns.fz-juelich.de/BornAgain
+//! @license GNU General Public License v3 or higher (see COPYING)
+//! @copyright Forschungszentrum Jülich GmbH 2013
+//! @authors Scientific Computing Group at MLZ Garching
+//! @authors C. Durniak, G. Pospelov, W. Van Herck, J. Wuttke
+//
+// ************************************************************************** //
+
+#include "TestPolarizedMeso.h"
+#include "Units.h"
+#include "IsGISAXSTools.h"
+#include "MaterialManager.h"
+#include "InterferenceFunctionNone.h"
+#include "Rotate3D.h"
+#include "FormFactors.h"
+#include "MesoCrystal.h"
+
+
+TestPolarizedMeso::TestPolarizedMeso()
+: mp_sample(0)
+, m_meso_width(3e+3*Units::nanometer)
+, m_surface_filling_ratio(0.3)
+, m_meso_height(3e+3*Units::nanometer)
+//, m_sigma_meso_height(10*Units::nanometer)
+//, m_sigma_meso_radius(10*Units::nanometer)
+, m_lattice_length_a(13.5*Units::nanometer)
+, m_lattice_length_c(23.8*Units::nanometer)
+, m_nanoparticle_size(9.6*Units::nanometer)
+//, m_sigma_nanoparticle_size(6.8688e-02*Units::nanometer)
+//, m_sigma_lattice_length_a(2.3596*Units::nanometer)
+//, m_roughness(0.6517*Units::nanometer)
+{
+ std::cout << "TestPolarizedMeso::TestPolarizedMeso() -> Info."
+ << std::endl;
+}
+
+TestPolarizedMeso::~TestPolarizedMeso()
+{
+}
+
+void TestPolarizedMeso::execute()
+{
+ std::cout << "TestPolarizedMeso::execute() -> Info." << std::endl;
+
+ // create sample
+ mp_sample = createSample();
+
+ // calculate scattered intensity from sample
+ Simulation simulation(mp_options);
+ simulation.setDetectorParameters(
+ 100, -1.0*Units::degree, 1.0*Units::degree, 100,
+ 0.0*Units::degree, 2.0*Units::degree);
+ simulation.setBeamParameters(
+ 1.0*Units::angstrom, 0.2*Units::degree, 0.0*Units::degree);
+ simulation.setBeamIntensity(1e8);
+
+ // Run simulation
+ simulation.setSample(*mp_sample);
+ simulation.runSimulation();
+
+ simulation.normalize();
+
+ IsGISAXSTools::drawLogOutputDataPol(*simulation.getPolarizedOutputData(),
+ "c1_polMeso", "Polarized Mesocrystal", "CONT4 Z",
+ "Polarized Mesocrystal");
+// IsGISAXSTools::drawLogOutputData(*simulation.getOutputData(), "c1_test_meso_crystal", "mesocrystal",
+// "CONT4 Z", "mesocrystal");
+
+ delete mp_sample;
+
+}
+
+MultiLayer* TestPolarizedMeso::createSample() const
+{
+ // create mesocrystal
+ double surface_density =
+ m_surface_filling_ratio/m_meso_width/m_meso_width;
+ kvector_t magnetic_field(0.0, 0.0, 6.0);
+ const IMaterial *p_particle_material =
+ MaterialManager::getHomogeneousMagneticMaterial("nanoparticle",
+ 2.84e-5, 4.7e-7, magnetic_field);
+// const IMaterial *p_particle_material =
+// MaterialManager::getHomogeneousMaterial("nanoparticle",
+// 2.84e-5, 4.7e-7);
+ FormFactorBox ff_box(m_meso_width, m_meso_width, m_meso_height);
+// FormFactorDecoratorDebyeWaller
+// ff_meso(ff_cyl.clone(),
+// m_sigma_meso_height*m_sigma_meso_height/2.0,
+// m_sigma_meso_radius*m_sigma_meso_radius/2.0);
+
+ // Create multilayer
+ MultiLayer *p_multi_layer = new MultiLayer();
+
+ const IMaterial *p_air_material =
+ MaterialManager::getHomogeneousMaterial("Air", 0.0, 0.0);
+ const IMaterial *p_substrate_material =
+ MaterialManager::getHomogeneousMaterial("Substrate", 7.57e-6, 1.73e-7);
+ Layer air_layer;
+ air_layer.setMaterial(p_air_material);
+ Layer substrate_layer;
+ substrate_layer.setMaterial(p_substrate_material);
+ IInterferenceFunction *p_interference_funtion =
+ new InterferenceFunctionNone();
+ ParticleDecoration particle_decoration;
+ size_t n_max_phi_rotation_steps = 1;
+ size_t n_alpha_rotation_steps = 1;
+
+ double phi_step = M_PI/4.0/n_max_phi_rotation_steps;
+ double phi_start = 0.0;
+ Geometry::PTransform3D trafo;
+ for (size_t i=0; i<n_max_phi_rotation_steps; ++i) {
+ for (size_t j=0; j<n_alpha_rotation_steps; ++j) {
+ trafo = Geometry::PTransform3D(new
+ Geometry::RotateZ_3D(phi_start + i*phi_step));
+ particle_decoration.addParticle(
+ createMeso(m_lattice_length_a, m_lattice_length_c,
+ p_particle_material, m_nanoparticle_size, &ff_box),
+ trafo);
+ }
+ }
+
+ particle_decoration.setTotalParticleSurfaceDensity(surface_density);
+ particle_decoration.addInterferenceFunction(p_interference_funtion);
+
+ air_layer.setDecoration(particle_decoration);
+
+// LayerRoughness roughness(m_roughness, 0.3, 500.0*Units::nanometer);
+
+ p_multi_layer->addLayer(air_layer);
+ p_multi_layer->addLayer(substrate_layer);
+
+ return p_multi_layer;
+}
+
+MesoCrystal* TestPolarizedMeso::createMeso(double a, double c,
+ const IMaterial *p_material, double cube_size,
+ const IFormFactor* p_meso_form_factor) const
+{
+ const Lattice *p_lat = createLattice(a, c);
+ kvector_t bas_a = p_lat->getBasisVectorA();
+ kvector_t bas_b = p_lat->getBasisVectorB();
+ kvector_t bas_c = p_lat->getBasisVectorC();
+
+
+ Particle particle(p_material, new FormFactorBox(cube_size, cube_size, cube_size));
+ kvector_t position_0 = kvector_t(0.0, 0.0, 0.0);
+ kvector_t position_1 = 1.0/2.0*(bas_a + bas_b + bas_c);
+ std::vector<kvector_t> pos_vector;
+ pos_vector.push_back(position_0);
+ pos_vector.push_back(position_1);
+ LatticeBasis basis(particle, pos_vector);
+
+ Crystal npc(basis, *p_lat);
+ delete p_lat;
+// double dw_factor = m_sigma_lattice_length_a*m_sigma_lattice_length_a/6.0;
+// npc.setDWFactor(dw_factor);
+ return new MesoCrystal(npc.clone(), p_meso_form_factor->clone());
+}
+
+const Lattice *TestPolarizedMeso::createLattice(double a, double c) const
+{
+ kvector_t a_vec(a, 0.0, 0.0);
+ kvector_t b_vec(0.0, a, 0.0);
+ kvector_t c_vec(0.0, 0.0, c);
+
+ Lattice *p_result = new Lattice(a_vec, b_vec, c_vec);
+ return p_result;
+}
+
diff --git a/Core/Algorithms/src/LayerStrategyBuilder.cpp b/Core/Algorithms/src/LayerStrategyBuilder.cpp
index 4149c1a1250..f25af31d227 100644
--- a/Core/Algorithms/src/LayerStrategyBuilder.cpp
+++ b/Core/Algorithms/src/LayerStrategyBuilder.cpp
@@ -186,22 +186,6 @@ FormFactorInfo *LayerStrategyBuilder::createFormFactorInfo(
return p_result;
}
-// =============================================================================
-// Implementation of FormFactorInfo
-// =============================================================================
-
-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;
-}
-
IFormFactor* LayerStrategyBuilder::createDWBAScalarFormFactor(
IFormFactor* p_form_factor, double depth) const
{
@@ -224,3 +208,20 @@ IFormFactor* LayerStrategyBuilder::createDWBAMatrixFormFactor(
p_result->setSpecularInfo(*mp_specular_info);
return p_result;
}
+
+// =============================================================================
+// Implementation of FormFactorInfo
+// =============================================================================
+
+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/FormFactors/inc/FormFactorCrystal.h b/Core/FormFactors/inc/FormFactorCrystal.h
index ac3ce0dc5f5..b614ec314d3 100644
--- a/Core/FormFactors/inc/FormFactorCrystal.h
+++ b/Core/FormFactors/inc/FormFactorCrystal.h
@@ -53,7 +53,7 @@ private:
Lattice m_lattice;
complex_t m_wavevector_scattering_factor;
- Particle *mp_particle;
+ LatticeBasis *mp_lattice_basis;
IFormFactor *mp_basis_form_factor;
IFormFactor *mp_meso_form_factor;
const IMaterial *mp_ambient_material;
diff --git a/Core/FormFactors/src/FormFactorCrystal.cpp b/Core/FormFactors/src/FormFactorCrystal.cpp
index 606e2470053..16863f93586 100644
--- a/Core/FormFactors/src/FormFactorCrystal.cpp
+++ b/Core/FormFactors/src/FormFactorCrystal.cpp
@@ -25,8 +25,8 @@ FormFactorCrystal::FormFactorCrystal(
, m_max_rec_length(0.0)
{
setName("FormFactorCrystal");
- mp_particle = p_crystal.createBasis();
- mp_basis_form_factor = mp_particle->createFormFactor(
+ mp_lattice_basis = p_crystal.createBasis();
+ mp_basis_form_factor = mp_lattice_basis->createFormFactor(
m_wavevector_scattering_factor);
mp_meso_form_factor = meso_crystal_form_factor.clone();
setAmbientMaterial(mp_ambient_material);
@@ -35,14 +35,14 @@ FormFactorCrystal::FormFactorCrystal(
FormFactorCrystal::~FormFactorCrystal()
{
- delete mp_particle;
+ delete mp_lattice_basis;
delete mp_basis_form_factor;
delete mp_meso_form_factor;
}
FormFactorCrystal* FormFactorCrystal::clone() const
{
- Crystal np_crystal(*mp_particle, m_lattice);
+ Crystal np_crystal(*mp_lattice_basis, m_lattice);
FormFactorCrystal *result = new FormFactorCrystal(np_crystal,
*mp_meso_form_factor, mp_ambient_material,
m_wavevector_scattering_factor);
@@ -52,7 +52,7 @@ FormFactorCrystal* FormFactorCrystal::clone() const
void FormFactorCrystal::setAmbientMaterial(const IMaterial *p_material)
{
- mp_particle->setAmbientMaterial(p_material);
+ mp_lattice_basis->setAmbientMaterial(p_material);
mp_basis_form_factor->setAmbientMaterial(p_material);
}
@@ -72,7 +72,7 @@ complex_t FormFactorCrystal::evaluate(const cvector_t& k_i,
kvector_t q_real(q.x().real(), q.y().real(), q.z().real());
cvector_t k_zero;
// calculate the used radius in function of the reciprocal lattice scale
- double radius = 1.1*m_max_rec_length;
+ double radius = 2.1*m_max_rec_length;
// retrieve nearest reciprocal lattice vectors
m_lattice.computeReciprocalLatticeVectorsWithinRadius(q_real, radius);
@@ -92,7 +92,7 @@ complex_t FormFactorCrystal::evaluate(const cvector_t& k_i,
result += basis_factor*meso_factor;
}
// the transformed delta train gets a factor of (2pi)^3/V, but the (2pi)^3
- // is cancelled by the convolution of Fourier transforms :
+ // is canceled by the convolution of Fourier transforms :
double volume = m_lattice.getVolume();
return result/volume;
}
@@ -106,7 +106,7 @@ Eigen::Matrix2cd FormFactorCrystal::evaluatePol(const cvector_t& k_i,
kvector_t q_real(q.x().real(), q.y().real(), q.z().real());
cvector_t k_zero;
// calculate the used radius in function of the reciprocal lattice scale
- double radius = 1.1*m_max_rec_length;
+ double radius = 2.1*m_max_rec_length;
// retrieve nearest reciprocal lattice vectors
m_lattice.computeReciprocalLatticeVectorsWithinRadius(q_real, radius);
@@ -126,7 +126,7 @@ Eigen::Matrix2cd FormFactorCrystal::evaluatePol(const cvector_t& k_i,
result += basis_factor*meso_factor;
}
// the transformed delta train gets a factor of (2pi)^3/V, but the (2pi)^3
- // is cancelled by the convolution of Fourier transforms :
+ // is canceled by the convolution of Fourier transforms :
double volume = m_lattice.getVolume();
return result/volume;
}
diff --git a/Core/FormFactors/src/FormFactorDecoratorMaterial.cpp b/Core/FormFactors/src/FormFactorDecoratorMaterial.cpp
index 90aed454164..1137719a7b6 100644
--- a/Core/FormFactors/src/FormFactorDecoratorMaterial.cpp
+++ b/Core/FormFactors/src/FormFactorDecoratorMaterial.cpp
@@ -66,9 +66,7 @@ Eigen::Matrix2cd FormFactorDecoratorMaterial::evaluatePol(const cvector_t& k_i,
time_reverse_conj(0,1) = 1.0;
time_reverse_conj(1,0) = -1.0;
// the interaction and time reversal taken together:
- double alpha_f = alpha_f_bin.getMidPoint();
- double k_mag2 = k_f_bin.getMidPoint().magxy2().real()
- / std::cos(alpha_f) / std::cos(alpha_f);
+ double k_mag2 = 4.0 * M_PI * m_wavevector_scattering_factor.real();
Eigen::Matrix2cd V_eff = m_wavevector_scattering_factor * time_reverse_conj
* (mp_material->getScatteringMatrix(k_mag2) -
mp_ambient_material->getScatteringMatrix(k_mag2));
diff --git a/Core/FormFactors/src/FormFactorDecoratorMultiPositionFactor.cpp b/Core/FormFactors/src/FormFactorDecoratorMultiPositionFactor.cpp
index b8f76861dc9..80fca1e5895 100644
--- a/Core/FormFactors/src/FormFactorDecoratorMultiPositionFactor.cpp
+++ b/Core/FormFactors/src/FormFactorDecoratorMultiPositionFactor.cpp
@@ -43,8 +43,8 @@ Eigen::Matrix2cd FormFactorDecoratorMultiPositionFactor::evaluatePol(
Bin1D phi_f_bin) const
{
cvector_t q = k_i - k_f_bin.getMidPoint();
- return getPositionsFactor(q)*mp_form_factor->
- evaluatePol(k_i, k_f_bin, alpha_f_bin, phi_f_bin);
+ Eigen::Matrix2cd ff = mp_form_factor->evaluatePol(k_i, k_f_bin, alpha_f_bin, phi_f_bin);
+ return getPositionsFactor(q)*ff;
}
complex_t FormFactorDecoratorMultiPositionFactor::getPositionsFactor(
diff --git a/Core/Samples/inc/Crystal.h b/Core/Samples/inc/Crystal.h
index 1349557746c..48358d0c7a2 100644
--- a/Core/Samples/inc/Crystal.h
+++ b/Core/Samples/inc/Crystal.h
@@ -46,7 +46,7 @@ public:
complex_t wavevector_scattering_factor) const;
Lattice getLattice() const { return m_lattice; }
- Particle *createBasis() const { return mp_lattice_basis->clone(); }
+ LatticeBasis *createBasis() const { return mp_lattice_basis->clone(); }
const LatticeBasis *getLatticeBasis() const { return mp_lattice_basis; }
diff --git a/Core/Samples/inc/IClusteredParticles.h b/Core/Samples/inc/IClusteredParticles.h
index cdbf0ca7775..77acaeb884e 100644
--- a/Core/Samples/inc/IClusteredParticles.h
+++ b/Core/Samples/inc/IClusteredParticles.h
@@ -41,6 +41,11 @@ public:
"Error! Not implemented exception");
}
+ //! Calls the ISampleVisitor's visit method
+ virtual void accept(ISampleVisitor *p_visitor) const {
+ p_visitor->visit(this);
+ }
+
virtual void setAmbientMaterial(const IMaterial *p_ambient_material)=0;
//! @brief create a total form factor for the mesocrystal with a specific
diff --git a/Core/Samples/inc/ISampleVisitor.h b/Core/Samples/inc/ISampleVisitor.h
index ee3fc33e736..a7fbece5110 100644
--- a/Core/Samples/inc/ISampleVisitor.h
+++ b/Core/Samples/inc/ISampleVisitor.h
@@ -26,6 +26,10 @@ class ParticleDecoration;
class ParticleInfo;
class Particle;
class ParticleCoreShell;
+class MesoCrystal;
+class Crystal;
+class LatticeBasis;
+class IClusteredParticles;
class IFormFactor;
class IInterferenceFunction;
class FormFactorFullSphere;
@@ -66,6 +70,13 @@ public:
throw NotImplementedException(
"ISampleVisitor::visit(ParticleCoreShell *)");
}
+ virtual void visit(const MesoCrystal *) { throw NotImplementedException(
+ "ISampleVisitor::visit(MesoCrystal *)"); }
+ virtual void visit(const Crystal *) {
+ throw NotImplementedException(
+ "ISampleVisitor::visit(Crystal *)"); }
+ virtual void visit(const LatticeBasis *) { throw NotImplementedException(
+ "ISampleVisitor::visit(LatticeBasis *)"); }
virtual void visit(const IFormFactor *) { throw NotImplementedException(
"ISampleVisitor::visit(IFormFactor *)"); }
virtual void visit(const FormFactorFullSphere *) {
diff --git a/Core/Samples/inc/LatticeBasis.h b/Core/Samples/inc/LatticeBasis.h
index 6d0419f94f6..be98c904f3b 100644
--- a/Core/Samples/inc/LatticeBasis.h
+++ b/Core/Samples/inc/LatticeBasis.h
@@ -24,7 +24,7 @@ class BA_CORE_API_ LatticeBasis : public Particle
{
public:
LatticeBasis();
- LatticeBasis(const Particle& particle);
+ explicit LatticeBasis(const Particle& particle);
LatticeBasis(const Particle& particle, std::vector<kvector_t > positions);
virtual ~LatticeBasis();
virtual LatticeBasis *clone() const;
diff --git a/Core/Samples/inc/MesoCrystal.h b/Core/Samples/inc/MesoCrystal.h
index 43c2ca56ccf..abda6908d47 100644
--- a/Core/Samples/inc/MesoCrystal.h
+++ b/Core/Samples/inc/MesoCrystal.h
@@ -41,10 +41,7 @@ public:
p_visitor->visit(this);
}
- virtual void setAmbientMaterial(const IMaterial *p_material)
- {
- mp_particle_structure->setAmbientMaterial(p_material);
- }
+ virtual void setAmbientMaterial(const IMaterial *p_material);
virtual IFormFactor* createFormFactor(
complex_t wavevector_scattering_factor) const;
diff --git a/Core/Samples/src/LatticeBasis.cpp b/Core/Samples/src/LatticeBasis.cpp
index 6f1c289edd1..64695bc2df7 100644
--- a/Core/Samples/src/LatticeBasis.cpp
+++ b/Core/Samples/src/LatticeBasis.cpp
@@ -52,7 +52,7 @@ LatticeBasis* LatticeBasis::clone() const
p_new->addParticle(*m_particles[index], m_positions_vector[index]);
}
p_new->setName(getName());
- p_new->mp_ambient_material = this->mp_ambient_material;
+ p_new->setAmbientMaterial(this->mp_ambient_material);
return p_new;
}
diff --git a/Core/Samples/src/MesoCrystal.cpp b/Core/Samples/src/MesoCrystal.cpp
index e1e49552981..17db7110b0e 100644
--- a/Core/Samples/src/MesoCrystal.cpp
+++ b/Core/Samples/src/MesoCrystal.cpp
@@ -53,6 +53,12 @@ MesoCrystal* MesoCrystal::cloneInvertB() const
mp_meso_form_factor->clone());
}
+void MesoCrystal::setAmbientMaterial(const IMaterial* p_material)
+{
+ Particle::setAmbientMaterial(p_material);
+ mp_particle_structure->setAmbientMaterial(p_material);
+}
+
IFormFactor* MesoCrystal::createFormFactor(
complex_t wavevector_scattering_factor) const
{
diff --git a/Core/Tools/inc/FastVector.h b/Core/Tools/inc/FastVector.h
index 7e17a44b99d..52ae7d5c88c 100644
--- a/Core/Tools/inc/FastVector.h
+++ b/Core/Tools/inc/FastVector.h
@@ -35,9 +35,11 @@ public:
inline void push_back(const kvector_t& k) {
if(m_current_position == m_max_buff_size) {
- std::cout << "KVectorContainer::push_back() -> Info. Increasing size of the buffer from " << m_max_buff_size;
+// std::cout << "KVectorContainer::push_back() -> "
+// "Info. Increasing size of the buffer from "
+// << m_max_buff_size;
m_max_buff_size *=2;
- std::cout << " to " << m_max_buff_size << std::endl;
+// std::cout << " to " << m_max_buff_size << std::endl;
m_buffer.resize(m_max_buff_size);
}
m_buffer[m_current_position][0] = k[0];
diff --git a/Core/Tools/inc/SampleMaterialVisitor.h b/Core/Tools/inc/SampleMaterialVisitor.h
index 2e633033b6f..098dd5dac69 100644
--- a/Core/Tools/inc/SampleMaterialVisitor.h
+++ b/Core/Tools/inc/SampleMaterialVisitor.h
@@ -34,6 +34,9 @@ public:
void visit(const ParticleInfo *sample);
void visit(const Particle *sample);
void visit(const ParticleCoreShell *sample);
+ void visit(const MesoCrystal *sample);
+ void visit(const Crystal *sample);
+ void visit(const LatticeBasis *sample);
void visit(const IFormFactor *sample);
void visit(const FormFactorFullSphere *sample);
diff --git a/Core/Tools/inc/SamplePrintVisitor.h b/Core/Tools/inc/SamplePrintVisitor.h
index feb8def5262..052e9fa4367 100644
--- a/Core/Tools/inc/SamplePrintVisitor.h
+++ b/Core/Tools/inc/SamplePrintVisitor.h
@@ -18,6 +18,9 @@ public:
void visit(const ParticleInfo *sample);
void visit(const Particle *sample);
void visit(const ParticleCoreShell *sample);
+ void visit(const MesoCrystal *sample);
+ void visit(const Crystal *sample);
+ void visit(const LatticeBasis *sample);
void visit(const IFormFactor *sample);
void visit(const FormFactorFullSphere *sample);
diff --git a/Core/Tools/src/SampleMaterialVisitor.cpp b/Core/Tools/src/SampleMaterialVisitor.cpp
index bf4de578153..9d294c68953 100644
--- a/Core/Tools/src/SampleMaterialVisitor.cpp
+++ b/Core/Tools/src/SampleMaterialVisitor.cpp
@@ -22,6 +22,7 @@
#include "Particle.h"
#include "ParticleInfo.h"
#include "ParticleCoreShell.h"
+#include "MesoCrystal.h"
#include "InterferenceFunction1DParaCrystal.h"
#include "InterferenceFunction2DParaCrystal.h"
@@ -113,6 +114,35 @@ void SampleMaterialVisitor::visit(const ParticleCoreShell* sample)
}
}
+void SampleMaterialVisitor::visit(const MesoCrystal* sample)
+{
+ assert(sample);
+
+ const IClusteredParticles *p_clustered_particles =
+ sample->getClusteredParticles();
+ p_clustered_particles->accept(this);
+}
+
+void SampleMaterialVisitor::visit(const Crystal* sample)
+{
+ assert(sample);
+
+ const LatticeBasis *p_lattice_basis = sample->getLatticeBasis();
+ p_lattice_basis->accept(this);
+}
+
+void SampleMaterialVisitor::visit(const LatticeBasis* sample)
+{
+ assert(sample);
+
+ size_t nbr_particles = sample->getNbrParticles();
+ for (size_t i=0; i<nbr_particles; ++i)
+ {
+ const Particle *p_particle = sample->getParticle(i);
+ p_particle->accept(this);
+ }
+}
+
void SampleMaterialVisitor::visit(const IFormFactor* sample)
{
(void)sample;
diff --git a/Core/Tools/src/SamplePrintVisitor.cpp b/Core/Tools/src/SamplePrintVisitor.cpp
index 3cb74f8ac75..d1b1a415bdf 100644
--- a/Core/Tools/src/SamplePrintVisitor.cpp
+++ b/Core/Tools/src/SamplePrintVisitor.cpp
@@ -9,6 +9,7 @@
#include "InterferenceFunction2DParaCrystal.h"
#include "ParticleInfo.h"
#include <iostream>
+#include "MesoCrystal.h"
void SamplePrintVisitor::visit(const ISample *sample)
@@ -153,6 +154,56 @@ void SamplePrintVisitor::visit(const ParticleCoreShell* sample)
goBack();
}
+void SamplePrintVisitor::visit(const MesoCrystal* sample)
+{
+ assert(sample);
+ std::cout << get_indent() << "PrintVisitor_MesoCrystal " <<
+ sample->getName() << std::endl;
+
+ goForward();
+
+ const IClusteredParticles *p_clustered_particles =
+ sample->getClusteredParticles();
+ p_clustered_particles->accept(this);
+
+ const IFormFactor *p_meso_ff = sample->getSimpleFormFactor();
+ p_meso_ff->accept(this);
+
+ goBack();
+}
+
+void SamplePrintVisitor::visit(const Crystal* sample)
+{
+ assert(sample);
+ std::cout << get_indent() << "PrintVisitor_Crystal " <<
+ sample->getName() << std::endl;
+
+ goForward();
+
+ const LatticeBasis *p_lattice_basis = sample->getLatticeBasis();
+ p_lattice_basis->accept(this);
+
+ goBack();
+}
+
+void SamplePrintVisitor::visit(const LatticeBasis* sample)
+{
+ assert(sample);
+ std::cout << get_indent() << "PrintVisitor_LatticeBasis " <<
+ sample->getName() << std::endl;
+
+ goForward();
+
+ size_t nbr_particles = sample->getNbrParticles();
+ for (size_t i=0; i<nbr_particles; ++i)
+ {
+ const Particle *p_particle = sample->getParticle(i);
+ p_particle->accept(this);
+ }
+
+ goBack();
+}
+
void SamplePrintVisitor::visit(const IFormFactor *sample)
{
assert(sample);
@@ -216,7 +267,6 @@ void SamplePrintVisitor::visit(const InterferenceFunction1DParaCrystal *sample)
<< std::endl;
}
-
void SamplePrintVisitor::visit(const InterferenceFunction2DParaCrystal *sample)
{
assert(sample);
diff --git a/GUI/coregui/Views/Components/SampleDesigner/ISampleToIView.h b/GUI/coregui/Views/Components/SampleDesigner/ISampleToIView.h
index f98c451b7d1..0117b170646 100644
--- a/GUI/coregui/Views/Components/SampleDesigner/ISampleToIView.h
+++ b/GUI/coregui/Views/Components/SampleDesigner/ISampleToIView.h
@@ -23,6 +23,10 @@ public:
void visit(const ParticleDecoration *sample);
void visit(const ParticleInfo *sample);
void visit(const Particle *sample);
+ void visit(const ParticleCoreShell *sample);
+ void visit(const MesoCrystal *sample);
+ void visit(const Crystal *sample);
+ void visit(const LatticeBasis *sample);
void visit(const IFormFactor *sample);
void visit(const FormFactorFullSphere *sample);
diff --git a/XCode_BornAgain.xcodeproj/project.pbxproj b/XCode_BornAgain.xcodeproj/project.pbxproj
index 17c05760e25..c36089ebef9 100644
--- a/XCode_BornAgain.xcodeproj/project.pbxproj
+++ b/XCode_BornAgain.xcodeproj/project.pbxproj
@@ -125,6 +125,7 @@
622F80DB17DE1ED20017FC52 /* FormFactorDecoratorMaterial.cpp in Sources */ = {isa = PBXBuildFile; fileRef = 622F80DA17DE1ED20017FC52 /* FormFactorDecoratorMaterial.cpp */; };
6236DD0916CE708600ECED4F /* Instrument.cpp in Sources */ = {isa = PBXBuildFile; fileRef = 6236DD0816CE708600ECED4F /* Instrument.cpp */; };
6236DD0D16CE9EC600ECED4F /* Simulation.cpp in Sources */ = {isa = PBXBuildFile; fileRef = 6236DD0C16CE9EC600ECED4F /* Simulation.cpp */; };
+ 6248BE2917E1C5000027D960 /* TestPolarizedMeso.cpp in Sources */ = {isa = PBXBuildFile; fileRef = 6248BE2817E1C5000027D960 /* TestPolarizedMeso.cpp */; };
6254C2651666652E0098EE7E /* IFormFactorBorn.cpp in Sources */ = {isa = PBXBuildFile; fileRef = 6254C2641666652E0098EE7E /* IFormFactorBorn.cpp */; };
625A174116BAAE77004943DB /* FormFactorCone.cpp in Sources */ = {isa = PBXBuildFile; fileRef = 625A173E16BAAE77004943DB /* FormFactorCone.cpp */; };
625A174216BAAE77004943DB /* FormFactorFullSpheroid.cpp in Sources */ = {isa = PBXBuildFile; fileRef = 625A173F16BAAE77004943DB /* FormFactorFullSpheroid.cpp */; };
@@ -1453,6 +1454,8 @@
6236DD0A16CE709400ECED4F /* MemberComplexFunctionIntegrator.h */ = {isa = PBXFileReference; fileEncoding = 4; lastKnownFileType = sourcecode.c.h; path = MemberComplexFunctionIntegrator.h; sourceTree = "<group>"; };
6236DD0B16CE9EBD00ECED4F /* Simulation.h */ = {isa = PBXFileReference; fileEncoding = 4; lastKnownFileType = sourcecode.c.h; path = Simulation.h; sourceTree = "<group>"; };
6236DD0C16CE9EC600ECED4F /* Simulation.cpp */ = {isa = PBXFileReference; fileEncoding = 4; lastKnownFileType = sourcecode.cpp.cpp; path = Simulation.cpp; sourceTree = "<group>"; };
+ 6248BE1A17E1C4F40027D960 /* TestPolarizedMeso.h */ = {isa = PBXFileReference; fileEncoding = 4; lastKnownFileType = sourcecode.c.h; path = TestPolarizedMeso.h; sourceTree = "<group>"; };
+ 6248BE2817E1C5000027D960 /* TestPolarizedMeso.cpp */ = {isa = PBXFileReference; fileEncoding = 4; lastKnownFileType = sourcecode.cpp.cpp; path = TestPolarizedMeso.cpp; sourceTree = "<group>"; };
6254C2601666651F0098EE7E /* IFormFactorBorn.h */ = {isa = PBXFileReference; fileEncoding = 4; lastKnownFileType = sourcecode.c.h; path = IFormFactorBorn.h; sourceTree = "<group>"; };
6254C2611666651F0098EE7E /* IFormFactorBornSeparable.h */ = {isa = PBXFileReference; fileEncoding = 4; lastKnownFileType = sourcecode.c.h; path = IFormFactorBornSeparable.h; sourceTree = "<group>"; };
6254C2621666651F0098EE7E /* IFormFactorDecorator.h */ = {isa = PBXFileReference; fileEncoding = 4; lastKnownFileType = sourcecode.c.h; path = IFormFactorDecorator.h; sourceTree = "<group>"; };
@@ -2471,6 +2474,7 @@
622221E9160CB745008205AC /* inc */ = {
isa = PBXGroup;
children = (
+ 6248BE1A17E1C4F40027D960 /* TestPolarizedMeso.h */,
622127AB17D9FEB400393360 /* TestPolarizedDWBATerms.h */,
62ED4B4817D8B20700C8BAA0 /* TestPolarizedDWBAZeroMag.h */,
6221C37017D5CFDF00D43C2F /* TestBugs.h */,
@@ -2532,6 +2536,7 @@
62222224160CB745008205AC /* src */ = {
isa = PBXGroup;
children = (
+ 6248BE2817E1C5000027D960 /* TestPolarizedMeso.cpp */,
622127B917D9FEC200393360 /* TestPolarizedDWBATerms.cpp */,
62ED4B4917D8B21200C8BAA0 /* TestPolarizedDWBAZeroMag.cpp */,
6221C37317D5CFF500D43C2F /* TestBugs.cpp */,
@@ -71097,6 +71102,7 @@
6221C37817D5CFF500D43C2F /* TestSpecularMagnetic.cpp in Sources */,
62ED4B4A17D8B21200C8BAA0 /* TestPolarizedDWBAZeroMag.cpp in Sources */,
622127BA17D9FEC200393360 /* TestPolarizedDWBATerms.cpp in Sources */,
+ 6248BE2917E1C5000027D960 /* TestPolarizedMeso.cpp in Sources */,
);
runOnlyForDeploymentPostprocessing = 0;
};
--
GitLab