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// ************************************************************************************************
//
// BornAgain: simulate and fit reflection and scattering
//
//! @file Resample/Processed/ReSample.cpp
//! @brief Implements class ReSample.
//!
//! @homepage http://www.bornagainproject.org
//! @license GNU General Public License v3 or higher (see COPYING)
//! @copyright Forschungszentrum Jülich GmbH 2018
//! @authors Scientific Computing Group at MLZ (see CITATION, AUTHORS)
//
// ************************************************************************************************
#include "Resample/Processed/ReSample.h"
#include "Base/Type/Span.h"
#include "Base/Util/Assert.h"
#include "Resample/Coherence/CoheringSubparticles.h"
#include "Resample/Flux/IFlux.h"
#include "Resample/Option/SimulationOptions.h"
#include "Resample/Particle/IReParticle.h"
#include "Resample/Processed/ReLayout.h"
#include "Resample/Processed/Slicer.h"
#include "Resample/Specular/ComputeFluxMagnetic.h"
#include "Resample/Specular/ComputeFluxScalar.h"
#include "Sample/Aggregate/IInterference.h"
#include "Sample/Aggregate/ParticleLayout.h"
#include "Sample/Interface/Roughness.h"
#include "Sample/Material/MaterialBySLDImpl.h"
#include "Sample/Material/MaterialUtil.h"
#include "Sample/Material/RefractiveMaterialImpl.h"
#include "Sample/Multilayer/Layer.h"
#include "Sample/Multilayer/Sample.h"
#include "Sample/Particle/IParticle.h"
#include <iomanip>
#include <iostream>
#include <stdexcept>
namespace {
//! Returns for each layer the z span that contains some particles.
//! However, if use_slicing is false, then each span is set to -inf..+inf.
std::vector<ZLimits> particleSpans(const Sample& sample)
{
size_t N = sample.numberOfLayers();
ASSERT(N > 0);
std::vector<ZLimits> result(N); // default span: -inf .. inf
for (size_t i = 0; i < N; ++i) {
const Layer* layer = sample.layer(i);
const double offset = (i == 0) ? 0 : sample.hig(i);
for (const auto* layout : layer->layouts())
for (const IParticle* particle : layout->particles()) {
auto [bottom, top] = particle->zSpan().pair();
bottom += offset;
top += offset;
if (bottom == top) // zero-height particle
continue;
ASSERT(bottom < top);
ASSERT(isfinite(bottom) && isfinite(top));
for (size_t ii = 0; ii < N; ++ii) {
if ((ii != 0 && bottom >= sample.hig(ii))
|| (ii != N - 1 && top <= sample.low(ii)))
continue;
double layer_ref = ii ? sample.hig(ii) : sample.low(ii);
double upper = ii ? std::min(top, layer_ref) : top;
double lower = (ii == N - 1) ? bottom : std::max(bottom, sample.low(ii));
ZLimits bounded_limits(lower - layer_ref, upper - layer_ref);
if (result[ii].isFinite())
result[ii] = ZLimits::unite(result[ii], bounded_limits);
else
result[ii] = bounded_limits;
}
}
}
return result;
}
//! Returns a vector of slices that represent the layer structure of the sample.
//!
//! Each slice is either a layer, or a fraction of a layer.
//! Layers are fractioned into several slices if
//! - option useAvgMaterials is true,
//! - layer->numberOfSlices > 1, and
//! - there are particles in the layer.
//!
//! Used in ReSample constructor.
SliceStack slicify(const Sample& sample, bool useAvgMaterials)
{
SliceStack result;
size_t nLayers = sample.numberOfLayers();
if (nLayers == 0)
throw std::runtime_error("Sample has no layer");
const bool use_slicing = useAvgMaterials && nLayers > 1;
if (!use_slicing) {
for (size_t i = 0; i < nLayers; ++i) {
const Layer* const layer = sample.layer(i);
double tl = layer->thickness();
const Material* const material = layer->material();
if (i == 0) {
ASSERT(tl == 0);
result.addTopSlice(tl, *material);
} else {
if (i == nLayers - 1)
ASSERT(tl == 0);
const Roughness* roughness = sample.layer(i)->roughness();
const double rms = sample.roughnessRMS(i);
result.addSlice(tl, *material, roughness, rms);
}
}
return result;
}
const std::vector<ZLimits> particle_spans = particleSpans(sample);
for (size_t i = 0; i < nLayers; ++i) {
const Layer* const layer = sample.layer(i);
double tl = layer->thickness();
const Material* const material = layer->material();
const ZLimits& particle_span = particle_spans[i];
const Roughness* roughness = sample.layer(i)->roughness();
const double rms = sample.roughnessRMS(i);
// if no slicing is needed, create single slice for the layer
if (!particle_span.isFinite()) { // also if layer contains no particles
if (i == nLayers - 1)
tl = 0.0;
if (i == 0)
result.addTopSlice(tl, *material);
else
result.addSlice(tl, *material, roughness, rms);
continue;
}
const double top = particle_span.hig();
const double bottom = particle_span.low();
const size_t nSlices = layer->numberOfSlices();
ASSERT(nSlices > 0);
// top layer
if (i == 0) {
ASSERT(top > 0);
result.addTopSlice(top, *material); // semiinfinite top slice
result.addNSlices(nSlices, top - bottom, *material);
if (bottom > 0)
result.addSlice(bottom, *material);
}
// middle or bottom layer
else {
ASSERT(top <= 0);
if (top < 0) {
result.addSlice(-top, *material, roughness, rms);
result.addNSlices(nSlices, top - bottom, *material);
} else { // top == 0
result.addNSlices(nSlices, top - bottom, *material, roughness, rms);
}
// middle layer
if (i < nLayers - 1 && bottom > -tl)
result.addSlice(bottom + tl, *material);
// bottom layer
if (i == nLayers - 1)
result.addSlice(0.0, *material); // semiinfinite bottom slice
}
}
return result;
}
SliceStack setAvgMaterials(const SliceStack& stack, const OwningVector<const ReLayout>& layouts)
{
SliceStack result = stack;
// loop over inner layers only; there is no admixture in semi-infinite layers
for (size_t i_slice = 1; i_slice < result.size() - 1; ++i_slice) {
Admixtures admixtures;
for (const ReLayout* layout : layouts) {
for (const CoheringSubparticles* group : layout->subparticles()) {
for (const IReParticle* sp : group->terms()) {
if (sp->i_layer_or_0() == i_slice)
admixtures.push_back(sp->admixed());
}
}
}
const auto slice_mat = result[i_slice].material();
result[i_slice].setMaterial(MaterialUtil::averagedMaterial(slice_mat, admixtures));
}
return result;
}
size_t zToSliceIndex(double z, const SliceStack& slices)
{
auto n_layers = slices.size();
if (n_layers < 2 || z > 0.0)
return 0;
double z0 = slices[0].low();
size_t result = 0;
while (result < n_layers - 1) {
++result;
if (slices[result].low() - z0 < z)
break;
}
return result;
}
std::pair<size_t, size_t> SliceIndexSpan(const IParticle& particle, const SliceStack& slices,
double z_ref)
{
const auto [zbottom, ztop] = particle.zSpan().pair();
const double eps =
(ztop - zbottom) * 1e-6; // allow for relatively small crossing
// due to numerical approximations (like rotation over 180 degrees)
const double zmax = ztop + z_ref - eps;
const double zmin = zbottom + z_ref + eps;
size_t top_index = zToSliceIndex(zmax, slices);
const size_t bottom_index = zToSliceIndex(zmin, slices);
if (top_index > bottom_index) // happens for zero size particles
top_index = bottom_index;
return {top_index, bottom_index};
}
ReLayout* makeReLayout(const ParticleLayout& layout, const SliceStack& slices, double z_ref,
const SimulationOptions& options, bool polarized)
{
const double layout_abundance = layout.totalAbundance();
if (layout_abundance <= 0)
throw std::runtime_error("Particle layout has invalid total abundance <= 0");
const double surface_density = layout.totalParticleSurfaceDensity() * layout.absoluteWeight();
if (surface_density <= 0)
throw std::runtime_error("Particle layout has invalid surface density <= 0");
OwningVector<const CoheringSubparticles> coherentParticles;
for (const auto& particle : layout.particles()) {
OwningVector<IReParticle> terms;
for (const auto* subparticle : particle->decompose()) {
double z_sub = z_ref;
const auto slice_indices = SliceIndexSpan(*subparticle, slices, z_sub);
bool single_layer = (slice_indices.first == slice_indices.second);
double z0 = slices.at(0).low();
std::unique_ptr<IParticle> myparticle(subparticle->clone());
for (size_t i = slice_indices.first; i < slice_indices.second + 1; ++i) {
const Slice& slice = slices[i];
double z_top_i = i == 0 ? 0 : slice.hig() - z0;
R3 translation(0.0, 0.0, z_sub - z_top_i);
z_sub = z_top_i; // subparticle now has coordinates relative to z_top_i
myparticle->translate(translation);
// if subparticle is contained in this layer, set limits to infinite:
ZLimits limits;
if (!single_layer) {
double z1 = slice.higOr0();
limits = {slice.low() - z1, slice.hig() - z1};
}
const Material& ambientMat = slices.at(i).material();
OwningVector<IReParticle> subparticles = Compute::Slicing::particlesInSlice(
myparticle.get(), limits, ambientMat, options.mesoOptions());
while (IReParticle* sp = subparticles.release_front()) {
if (slices.size() > 1)
sp->setLayerIndex(i);
double factor = particle->abundance() / layout_abundance * surface_density;
if (double thickness = slice.thicknessOr0(); thickness > 0.0)
factor /= thickness;
sp->setAdmixedFraction(factor * sp->admixedFraction());
terms.push_back(sp);
}
}
}
coherentParticles.push_back(
new CoheringSubparticles(particle->abundance() / layout_abundance, std::move(terms)));
}
const auto* iff = layout.interferenceFunction();
return new ReLayout{surface_density, std::move(coherentParticles), iff ? iff->clone() : nullptr,
options, polarized};
}
//! Returns collection of all ReLayout%s, for use in ReSample constructor.
OwningVector<const ReLayout> collectLayouts(const Sample& sample, const SliceStack& slices,
const SimulationOptions& options, bool polarized)
{
OwningVector<const ReLayout> result;
ASSERT(!slices.empty());
double z_ref = -slices.front().low();
for (size_t i = 0; i < sample.numberOfLayers(); ++i) {
if (i > 1)
z_ref -= sample.layer(i - 1)->thickness();
for (const auto* layout : sample.layer(i)->layouts())
result.push_back(makeReLayout(*layout, slices, z_ref, options, polarized));
}
return result;
}
} // namespace
// ************************************************************************************************
// class implementation
// ************************************************************************************************
//... Static factory functions:
ReSample ReSample::make(const Sample& sample, const SimulationOptions& options, bool forcePolarized)
{
sample.checkAndProcess();
const bool polarized = forcePolarized || sample.isMagnetic() || sample.externalField() != R3();
// if requested, slice layers that contain particles
const SliceStack stack1 = slicify(sample, options.useAvgMaterials());
OwningVector<const ReLayout> layouts = collectLayouts(sample, stack1, options, polarized);
SliceStack stack2 = options.useAvgMaterials() ? setAvgMaterials(stack1, layouts) : stack1;
// Recalculate full magnetic induction inside new slices with new materials
stack2.setBField(sample.externalField());
return {sample, polarized, std::move(layouts), stack2};
}
ReSample ReSample::make(const Sample& sample)
{
return make(sample, {}, false);
}
//...
ReSample::ReSample(const Sample& sample, bool polarized, OwningVector<const ReLayout>&& relayouts,
const SliceStack& refined_stack)
: m_sample(sample)
, m_polarized(polarized)
, m_relayouts(std::move(relayouts))
, m_stack(refined_stack)
{
}
ReSample::~ReSample() = default;
bool ReSample::polarizing() const
{
return m_polarized || m_sample.externalField() != R3{};
}
bool ReSample::hasRoughness() const
{
for (const auto& slice : m_stack)
if (slice.topRMS() > 0)
return true;
return false;
}
Fluxes ReSample::fluxesIn(const R3& k) const
{
if (polarizing())
return Compute::polarizedFluxes(m_stack, k, true);
return Compute::scalarFluxes(m_stack, k);
}
Fluxes ReSample::fluxesOut(const R3& k) const
{
if (polarizing())
return Compute::polarizedFluxes(m_stack, -k, false);
return Compute::scalarFluxes(m_stack, -k);
}
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