diff --git a/Core/Export/SampleToPython.cpp b/Core/Export/SampleToPython.cpp
index fc47b5e7946a92ab48cb0d31daa486c72da56ebf..29560a20c10de8f1a46d9daf82e7feeb33ff9db4 100644
--- a/Core/Export/SampleToPython.cpp
+++ b/Core/Export/SampleToPython.cpp
@@ -110,10 +110,11 @@ void SampleToPython::initLabels(const MultiLayer& multilayer) {
m_objs->insertKeyedObject("roughness", x);
for (const auto* x : INodeUtils::AllDescendantsOfType<IFormFactor>(multilayer))
m_objs->insertKeyedObject("ff", x);
- for (const auto* x : INodeUtils::AllDescendantsOfType<ParticleLayout>(multilayer))
- m_objs->insertLayout(x);
for (const auto* x : INodeUtils::AllDescendantsOfType<IInterferenceFunction>(multilayer))
m_objs->insertInterferenceFunction(x);
+// m_objs->insertKeyedObject("iff", x);
+ for (const auto* x : INodeUtils::AllDescendantsOfType<ParticleLayout>(multilayer))
+ m_objs->insertLayout(x);
for (const auto* x : INodeUtils::AllDescendantsOfType<Particle>(multilayer))
m_objs->insertParticle(x);
for (const auto* x : INodeUtils::AllDescendantsOfType<ParticleCoreShell>(multilayer))
@@ -239,6 +240,130 @@ std::string SampleToPython::defineFormFactors() const {
return result.str();
}
+std::string SampleToPython::defineInterferenceFunctions() const {
+ const auto* themap = m_objs->interferenceFunctionMap();
+ if (themap->empty())
+ return "";
+ std::ostringstream result;
+ result << std::setprecision(12);
+ result << "\n" << indent() << "# Define interference functions\n";
+ for (auto it: *themap) {
+ const IInterferenceFunction* interference = it.first;
+ const std::string& key = it.second;
+
+ if (dynamic_cast<const InterferenceFunctionNone*>(interference))
+ result << indent() << key << " = ba.InterferenceFunctionNone()\n";
+
+ else if (const auto* iff =
+ dynamic_cast<const InterferenceFunction1DLattice*>(interference)) {
+ result << indent() << key << " = ba.InterferenceFunction1DLattice("
+ << pyfmt::printNm(iff->getLength()) << ", " << pyfmt::printDegrees(iff->getXi())
+ << ")\n";
+
+ const auto* pdf = INodeUtils::OnlyChildOfType<IFTDecayFunction1D>(*iff);
+
+ if (pdf->decayLength() != 0.0)
+ result << indent() << key << "_pdf = ba." << pdf->getName() << "("
+ << pyfmt2::argumentList(pdf) << ")\n"
+ << indent() << key << ".setDecayFunction(" << key << "_pdf)\n";
+
+ } else if (const auto* iff =
+ dynamic_cast<const InterferenceFunctionRadialParaCrystal*>(interference)) {
+ result << indent() << key << " = ba.InterferenceFunctionRadialParaCrystal("
+ << pyfmt::printNm(iff->peakDistance()) << ", "
+ << pyfmt::printNm(iff->dampingLength()) << ")\n";
+
+ if (iff->kappa() != 0.0)
+ result << indent() << key << ".setKappa(" << pyfmt::printDouble(iff->kappa())
+ << ")\n";
+
+ if (iff->domainSize() != 0.0)
+ result << indent() << key << ".setDomainSize("
+ << pyfmt::printDouble(iff->domainSize()) << ")\n";
+
+ const auto* pdf = INodeUtils::OnlyChildOfType<IFTDistribution1D>(*iff);
+
+ if (pdf->omega() != 0.0)
+ result << indent() << key << "_pdf = ba." << pdf->getName() << "("
+ << pyfmt2::argumentList(pdf) << ")\n"
+ << indent() << key << ".setProbabilityDistribution(" << key
+ << "_pdf)\n";
+
+ } else if (const auto* iff =
+ dynamic_cast<const InterferenceFunction2DLattice*>(interference)) {
+ const auto* lattice = INodeUtils::OnlyChildOfType<Lattice2D>(*iff);
+
+ result << indent() << key << " = ba.InterferenceFunction2DLattice("
+ << m_objs->labelLattice2D(lattice) << ")\n";
+
+ const auto* pdf = INodeUtils::OnlyChildOfType<IFTDecayFunction2D>(*iff);
+
+ result << indent() << key << "_pdf = ba." << pdf->getName() << "("
+ << pyfmt2::argumentList(pdf) << ")\n"
+ << indent() << key << ".setDecayFunction(" << key << "_pdf)\n";
+
+ if (iff->integrationOverXi() == true)
+ result << indent() << key << ".setIntegrationOverXi(True)\n";
+
+ } else if (const auto* iff =
+ dynamic_cast<const InterferenceFunctionFinite2DLattice*>(interference)) {
+ const auto* lattice = INodeUtils::OnlyChildOfType<Lattice2D>(*iff);
+
+ result << indent() << key << " = ba.InterferenceFunctionFinite2DLattice("
+ << m_objs->labelLattice2D(lattice) << ", " << iff->numberUnitCells1() << ", "
+ << iff->numberUnitCells2() << ")\n";
+
+ if (iff->integrationOverXi() == true)
+ result << indent() << key << ".setIntegrationOverXi(True)\n";
+
+ } else if (const auto* iff =
+ dynamic_cast<const InterferenceFunction2DParaCrystal*>(interference)) {
+ const auto* lattice = INodeUtils::OnlyChildOfType<Lattice2D>(*iff);
+ std::vector<double> domainSize = iff->domainSizes();
+
+ result << indent() << key << " = ba.InterferenceFunction2DParaCrystal("
+ << m_objs->labelLattice2D(lattice) << ", "
+ << pyfmt::printNm(iff->dampingLength()) << ", " << pyfmt::printNm(domainSize[0])
+ << ", " << pyfmt::printNm(domainSize[1]) << ")\n";
+
+ if (iff->integrationOverXi() == true)
+ result << indent() << key << ".setIntegrationOverXi(True)\n";
+
+ const auto pdf_vector = INodeUtils::ChildNodesOfType<IFTDistribution2D>(*iff);
+ if (pdf_vector.size() != 2)
+ continue;
+ const IFTDistribution2D* pdf = pdf_vector[0];
+
+ result << indent() << key << "_pdf_1 = ba." << pdf->getName() << "("
+ << pyfmt2::argumentList(pdf) << ")\n";
+
+ pdf = pdf_vector[1];
+
+ result << indent() << key << "_pdf_2 = ba." << pdf->getName() << "("
+ << pyfmt2::argumentList(pdf) << ")\n";
+ result << indent() << key << ".setProbabilityDistributions(" << key
+ << "_pdf_1, " << key << "_pdf_2)\n";
+
+ } else if (const auto* lattice_hd =
+ dynamic_cast<const InterferenceFunctionHardDisk*>(interference)) {
+ result << indent() << key << " = ba.InterferenceFunctionHardDisk("
+ << pyfmt::printNm(lattice_hd->radius()) << ", "
+ << pyfmt::printDouble(lattice_hd->density()) << ")\n";
+
+ } else
+ throw std::runtime_error(
+ "Bug: ExportToPython::defineInterferenceFunctions() called with unexpected "
+ "IInterferenceFunction "
+ + interference->getName());
+
+ if (interference->positionVariance() > 0.0) {
+ result << indent() << key << ".setPositionVariance("
+ << pyfmt::printNm2(interference->positionVariance()) << ")\n";
+ }
+ }
+ return result.str();
+}
+
std::string SampleToPython::defineParticles() const {
const auto* themap = m_objs->particleMap();
if (themap->empty())
@@ -375,13 +500,13 @@ std::string SampleToPython::defineLattices3D() const {
std::ostringstream result;
result << std::setprecision(12);
result << "\n" << indent() << "# Define 3D lattices\n";
- for (auto it = themap->begin(); it != themap->end(); ++it) {
- const Lattice3D* lattice = it->first;
- std::string lattice_name = it->second;
- kvector_t bas_a = lattice->getBasisVectorA();
- kvector_t bas_b = lattice->getBasisVectorB();
- kvector_t bas_c = lattice->getBasisVectorC();
- result << indent() << lattice_name << " = ba.Lattice3D(\n";
+ for (auto it: *themap) {
+ const Lattice3D* s = it.first;
+ const std::string& key = it.second;
+ kvector_t bas_a = s->getBasisVectorA();
+ kvector_t bas_b = s->getBasisVectorB();
+ kvector_t bas_c = s->getBasisVectorC();
+ result << indent() << key << " = ba.Lattice3D(\n";
result << indent() << indent() << "ba.kvector_t(" << pyfmt::printNm(bas_a.x()) << ", "
<< pyfmt::printNm(bas_a.y()) << ", " << pyfmt::printNm(bas_a.z()) << "),\n";
result << indent() << indent() << "ba.kvector_t(" << pyfmt::printNm(bas_b.x()) << ", "
@@ -436,129 +561,6 @@ std::string SampleToPython::defineMesoCrystals() const {
return result.str();
}
-std::string SampleToPython::defineInterferenceFunctions() const {
- const auto* themap = m_objs->interferenceFunctionMap();
- if (themap->empty())
- return "";
- std::ostringstream result;
- result << std::setprecision(12);
- result << "\n" << indent() << "# Define interference functions\n";
- for (auto it = themap->begin(); it != themap->end(); ++it) {
- const IInterferenceFunction* interference = it->first;
-
- if (dynamic_cast<const InterferenceFunctionNone*>(interference))
- result << indent() << it->second << " = ba.InterferenceFunctionNone()\n";
-
- else if (const auto* iff =
- dynamic_cast<const InterferenceFunction1DLattice*>(interference)) {
- result << indent() << it->second << " = ba.InterferenceFunction1DLattice("
- << pyfmt::printNm(iff->getLength()) << ", " << pyfmt::printDegrees(iff->getXi())
- << ")\n";
-
- const auto* pdf = INodeUtils::OnlyChildOfType<IFTDecayFunction1D>(*iff);
-
- if (pdf->decayLength() != 0.0)
- result << indent() << it->second << "_pdf = ba." << pdf->getName() << "("
- << pyfmt2::argumentList(pdf) << ")\n"
- << indent() << it->second << ".setDecayFunction(" << it->second << "_pdf)\n";
-
- } else if (const auto* iff =
- dynamic_cast<const InterferenceFunctionRadialParaCrystal*>(interference)) {
- result << indent() << it->second << " = ba.InterferenceFunctionRadialParaCrystal("
- << pyfmt::printNm(iff->peakDistance()) << ", "
- << pyfmt::printNm(iff->dampingLength()) << ")\n";
-
- if (iff->kappa() != 0.0)
- result << indent() << it->second << ".setKappa(" << pyfmt::printDouble(iff->kappa())
- << ")\n";
-
- if (iff->domainSize() != 0.0)
- result << indent() << it->second << ".setDomainSize("
- << pyfmt::printDouble(iff->domainSize()) << ")\n";
-
- const auto* pdf = INodeUtils::OnlyChildOfType<IFTDistribution1D>(*iff);
-
- if (pdf->omega() != 0.0)
- result << indent() << it->second << "_pdf = ba." << pdf->getName() << "("
- << pyfmt2::argumentList(pdf) << ")\n"
- << indent() << it->second << ".setProbabilityDistribution(" << it->second
- << "_pdf)\n";
-
- } else if (const auto* iff =
- dynamic_cast<const InterferenceFunction2DLattice*>(interference)) {
- const auto* lattice = INodeUtils::OnlyChildOfType<Lattice2D>(*iff);
-
- result << indent() << it->second << " = ba.InterferenceFunction2DLattice("
- << m_objs->labelLattice2D(lattice) << ")\n";
-
- const auto* pdf = INodeUtils::OnlyChildOfType<IFTDecayFunction2D>(*iff);
-
- result << indent() << it->second << "_pdf = ba." << pdf->getName() << "("
- << pyfmt2::argumentList(pdf) << ")\n"
- << indent() << it->second << ".setDecayFunction(" << it->second << "_pdf)\n";
-
- if (iff->integrationOverXi() == true)
- result << indent() << it->second << ".setIntegrationOverXi(True)\n";
-
- } else if (const auto* iff =
- dynamic_cast<const InterferenceFunctionFinite2DLattice*>(interference)) {
- const auto* lattice = INodeUtils::OnlyChildOfType<Lattice2D>(*iff);
-
- result << indent() << it->second << " = ba.InterferenceFunctionFinite2DLattice("
- << m_objs->labelLattice2D(lattice) << ", " << iff->numberUnitCells1() << ", "
- << iff->numberUnitCells2() << ")\n";
-
- if (iff->integrationOverXi() == true)
- result << indent() << it->second << ".setIntegrationOverXi(True)\n";
-
- } else if (const auto* iff =
- dynamic_cast<const InterferenceFunction2DParaCrystal*>(interference)) {
- const auto* lattice = INodeUtils::OnlyChildOfType<Lattice2D>(*iff);
- std::vector<double> domainSize = iff->domainSizes();
-
- result << indent() << it->second << " = ba.InterferenceFunction2DParaCrystal("
- << m_objs->labelLattice2D(lattice) << ", "
- << pyfmt::printNm(iff->dampingLength()) << ", " << pyfmt::printNm(domainSize[0])
- << ", " << pyfmt::printNm(domainSize[1]) << ")\n";
-
- if (iff->integrationOverXi() == true)
- result << indent() << it->second << ".setIntegrationOverXi(True)\n";
-
- const auto pdf_vector = INodeUtils::ChildNodesOfType<IFTDistribution2D>(*iff);
- if (pdf_vector.size() != 2)
- continue;
- const IFTDistribution2D* pdf = pdf_vector[0];
-
- result << indent() << it->second << "_pdf_1 = ba." << pdf->getName() << "("
- << pyfmt2::argumentList(pdf) << ")\n";
-
- pdf = pdf_vector[1];
-
- result << indent() << it->second << "_pdf_2 = ba." << pdf->getName() << "("
- << pyfmt2::argumentList(pdf) << ")\n";
- result << indent() << it->second << ".setProbabilityDistributions(" << it->second
- << "_pdf_1, " << it->second << "_pdf_2)\n";
-
- } else if (const auto* lattice_hd =
- dynamic_cast<const InterferenceFunctionHardDisk*>(interference)) {
- result << indent() << it->second << " = ba.InterferenceFunctionHardDisk("
- << pyfmt::printNm(lattice_hd->radius()) << ", "
- << pyfmt::printDouble(lattice_hd->density()) << ")\n";
-
- } else
- throw std::runtime_error(
- "Bug: ExportToPython::defineInterferenceFunctions() called with unexpected "
- "IInterferenceFunction "
- + interference->getName());
-
- if (interference->positionVariance() > 0.0) {
- result << indent() << it->second << ".setPositionVariance("
- << pyfmt::printNm2(interference->positionVariance()) << ")\n";
- }
- }
- return result.str();
-}
-
std::string SampleToPython::defineParticleLayouts() const {
const auto* themap = m_objs->particleLayoutMap();
if (themap->empty())
@@ -566,26 +568,24 @@ std::string SampleToPython::defineParticleLayouts() const {
std::ostringstream result;
result << std::setprecision(12);
result << "\n" << indent() << "# Define particle layouts and adding particles\n";
- for (auto it = themap->begin(); it != themap->end(); ++it) {
- const ParticleLayout* iLayout = it->first;
- if (const ParticleLayout* particleLayout = dynamic_cast<const ParticleLayout*>(iLayout)) {
- result << indent() << it->second << " = ba.ParticleLayout()\n";
- const auto particles = INodeUtils::ChildNodesOfType<IAbstractParticle>(*particleLayout);
-
- for (const auto* particle : particles) {
- double abundance = particle->abundance();
- result << indent() << it->second << ".addParticle("
- << m_objs->labelParticle(particle) << ", " << pyfmt::printDouble(abundance)
- << ")\n";
- }
- if (const auto* iff =
- INodeUtils::OnlyChildOfType<IInterferenceFunction>(*particleLayout))
- result << indent() << it->second << ".setInterferenceFunction("
- << m_objs->labelInterferenceFunction(iff) << ")\n";
- result << indent() << it->second << ".setWeight(" << particleLayout->weight() << ")\n";
- result << indent() << it->second << ".setTotalParticleSurfaceDensity("
- << particleLayout->totalParticleSurfaceDensity() << ")\n";
+ for (auto it: *themap) {
+ const ParticleLayout* s = it.first;
+ const std::string& key = it.second;
+ result << indent() << key << " = ba.ParticleLayout()\n";
+ const auto particles = INodeUtils::ChildNodesOfType<IAbstractParticle>(*s);
+ for (const auto* particle : particles) {
+ double abundance = particle->abundance();
+ result << indent() << key << ".addParticle("
+ << m_objs->labelParticle(particle) << ", " << pyfmt::printDouble(abundance)
+ << ")\n";
}
+ if (const auto* iff =
+ INodeUtils::OnlyChildOfType<IInterferenceFunction>(*s))
+ result << indent() << key << ".setInterferenceFunction("
+ << m_objs->labelInterferenceFunction(iff) << ")\n";
+ result << indent() << key << ".setWeight(" << s->weight() << ")\n";
+ result << indent() << key << ".setTotalParticleSurfaceDensity("
+ << s->totalParticleSurfaceDensity() << ")\n";
}
return result.str();
}
@@ -599,41 +599,41 @@ std::string SampleToPython::defineMultiLayers() const {
result << "\n" << indent() << "# Define multilayers\n";
for (auto it: *themap) {
const MultiLayer* s = it.first;
- const std::string& label = it.second;
- result << indent() << label << " = ba.MultiLayer()\n";
+ const std::string& key = it.second;
+ result << indent() << key << " = ba.MultiLayer()\n";
double ccl = s->crossCorrLength();
if (ccl > 0.0)
- result << indent() << label << ".setCrossCorrLength(" << ccl << ")\n";
+ result << indent() << key << ".setCrossCorrLength(" << ccl << ")\n";
auto external_field = s->externalField();
if (external_field.mag() > 0.0) {
- std::string field_name = label + "_external_field";
+ std::string field_name = key + "_external_field";
result << indent() << field_name << " = kvector_t("
<< pyfmt::printScientificDouble(external_field.x()) << ", "
<< pyfmt::printScientificDouble(external_field.y()) << ", "
<< pyfmt::printScientificDouble(external_field.z()) << ")\n";
- result << indent() << label << ".setExternalField(" << field_name << ")\n";
+ result << indent() << key << ".setExternalField(" << field_name << ")\n";
}
size_t numberOfLayers = s->numberOfLayers();
if (numberOfLayers) {
- result << indent() << label << ".addLayer("
+ result << indent() << key << ".addLayer("
<< m_objs->obj2label(s->layer(0)) << ")\n";
size_t layerIndex = 1;
while (layerIndex != numberOfLayers) {
const LayerInterface* layerInterface = s->layerInterface(layerIndex - 1);
- if (const LayerRoughness* rough = layerInterface->getRoughness(); rough)
- result << indent() << label << ".addLayerWithTopRoughness("
+ if (const LayerRoughness* rough = layerInterface->getRoughness())
+ result << indent() << key << ".addLayerWithTopRoughness("
<< m_objs->obj2label(s->layer(layerIndex))
<< ", " << m_objs->obj2label(rough)
<< ")\n";
else
- result << indent() << label << ".addLayer("
+ result << indent() << key << ".addLayer("
<< m_objs->obj2label(s->layer(layerIndex))
<< ")\n";
layerIndex++;
}
}
- result << "\n" << indent() << "return " << label << "\n";
+ result << "\n" << indent() << "return " << key << "\n";
}
return result.str();
}