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generating radspecs from pcfs

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This commit is contained in:
CDaut 2024-06-28 10:41:36 +02:00
parent c5baf04952
commit 2bc40926b8
Signed by: clara
GPG key ID: 223391B52FAD4463
517 changed files with 57914 additions and 111 deletions
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134
utk_experiments/main.cpp
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@ -1,5 +1,7 @@
#include "utk/metrics/PCF.hpp"
#include "utk/metrics/RDF_Heck.hpp"
#include <filesystem>
#include <format>
#include <utk/metrics/RadialSpectrum.hpp>
#include <utk/samplers/SamplerStep.hpp>
#include <utk/utils/Pointset.hpp>
@ -10,57 +12,35 @@
#define NBINS 1000
#define SEED 8970
template <typename T>
template<typename T>
void writeSpectrumToFile(const std::string &filename, std::vector<T> spectrum) {
std::ofstream file;
file.open(filename);
std::ofstream file;
file.open(filename);
file << DIMENSION << std::endl;
file << DIMENSION << std::endl;
for (auto freq : spectrum) {
file << std::setprecision(std::numeric_limits<long double>::digits10 + 2)
<< std::fixed;
file << freq << std::endl;
}
for (auto freq: spectrum) {
file << std::setprecision(std::numeric_limits<long double>::digits10 + 2)
<< std::fixed;
file << freq << std::endl;
}
}
template <typename T>
template<typename T>
void writePCFToFile(const std::string &filename, std::vector<T> spectrum) {
std::ofstream file;
file.open(filename);
std::ofstream file;
file.open(filename);
for (auto freq : spectrum) {
file << std::setprecision(std::numeric_limits<long double>::digits10 + 2)
<< std::fixed;
file << freq << std::endl;
}
for (auto freq: spectrum) {
file << std::setprecision(std::numeric_limits<long double>::digits10 + 2)
<< std::fixed;
file << freq << std::endl;
}
}
template <typename T>
template<typename T>
void writeRadspecToFile(const std::string &filename,
std::pair<std::vector<T>, std::vector<T>> radspec) {
std::ofstream file;
file.open(filename);
auto xs = radspec.first;
auto ys = radspec.second;
if (xs.size() != ys.size()) {
std::cerr << "Dimensions of radial spactrum are unequal: xDim: "
<< xs.size() << " yDim: " << ys.size() << std::endl;
std::terminate();
}
for (int i = 0; i < xs.size(); ++i) {
file << std::setprecision(std::numeric_limits<long double>::digits10 + 2)
<< std::fixed;
file << xs[i] << ", " << ys[i] << std::endl;
}
}
template <typename T>
void writeRDFtoFile(const std::string &filename,
std::pair<std::vector<T>, std::vector<T>> radspec) {
std::ofstream file;
file.open(filename);
@ -80,34 +60,64 @@ void writeRDFtoFile(const std::string &filename,
}
}
template<typename T>
void writeRDFtoFile(const std::string &filename,
std::pair<std::vector<T>, std::vector<T>> radspec) {
std::ofstream file;
file.open(filename);
auto xs = radspec.first;
auto ys = radspec.second;
if (xs.size() != ys.size()) {
std::cerr << "Dimensions of radial spectrum are unequal: xDim: "
<< xs.size() << " yDim: " << ys.size() << std::endl;
std::terminate();
}
for (int i = 0; i < xs.size(); ++i) {
file << std::setprecision(std::numeric_limits<long double>::digits10 + 2)
<< std::fixed;
file << xs[i] << ", " << ys[i] << std::endl;
}
}
int main() {
// load Points from file and generate metrics
auto loadedPoints =
utk::read_pointsets<long double>("../result_data/sampled.txt")[0];
auto pointView =
utk::Pointset<long double>::View(loadedPoints.Data(), NSAMPLES, 2);
auto resultDataPath =
std::filesystem::path{"../result_data/pointset_series/pointsets/"};
auto outputPath =
std::filesystem::path{"../result_data/pointset_series/radspecs/"};
// Radial spectrum
std::cout << "Calculating radial spectrum with " << NBINS
<< " bins and resolution " << DIMENSION << std::endl;
auto radSpec =
utk::RadialSpectrum(NBINS, 0.5, DIMENSION, true).compute(pointView);
std::vector<std::pair<std::string, utk::Pointset<long double>>> pointsets;
writeRadspecToFile("radSpec.txt", radSpec);
for (const auto &file: std::filesystem::directory_iterator(resultDataPath)) {
for (float i = 0.015625f; i <= 0.5f; i += 0.015625f) {
// PCF
std::cout << "Calculating RDF with " << NBINS << " bins for max radius " << i << "…" << std::endl;
auto rdf = utk::RDF{true, NBINS, i}.compute(pointView);
auto loadedPoints =
utk::read_pointsets<long double>(file.path().c_str())[0];
writeRDFtoFile("rdffiles/rdf_" + std::to_string(i) + ".txt", rdf);
}
auto copiedPointset = utk::Pointset<long double>(std::move(loadedPoints));
// FFT based spectrum
std::cout << "Calculating spectrum with resolution " << DIMENSION << "…"
<< std::endl;
pointsets.emplace_back(file.path().stem().string(), copiedPointset);
}
auto spec = utk::Spectrum{DIMENSION, true}.compute(pointView);
writeSpectrumToFile("spectrum.txt", spec);
auto radSpec =
utk::RadialSpectrum(
0, // Number of bins
0.5,// Scale for distances (compress / expands bins size)
0, // Resolution for underlying fourier spectrum, only odd number.
// If even will use res - 1
true// Cancel DC
);
for (auto &pointset: pointsets) {
std::cout << "computing radial spectrum for " << pointset.first << std::endl;
auto result = radSpec.compute(pointset.second);
writeRadspecToFile((outputPath / pointset.first).string() + ".rdf", result);
}
return 0;
}