133 lines
3.3 KiB
C++
133 lines
3.3 KiB
C++
#include <cmath>
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#include <eisgenerator/translators.h>
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#include <eisgenerator/eistype.h>
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#include <eisgenerator/model.h>
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#include <relaxisloaderpp/relaxisloaderpp.h>
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#include <iostream>
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#include <string>
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#include <vector>
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#include <filesystem>
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#include <set>
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#include "common.h"
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int main(int argc, char** argv)
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{
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if(argc < 2)
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{
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std::cerr<<"Usage: "<<(argc > 0 ? argv[0] : "NULL")<<" -o [OUTDIR] [FILE(s)]\n";
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return 1;
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}
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std::filesystem::path outDir("./out");
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std::set<int> ignoreArgs;
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for(int arg = 1; arg < argc; ++arg)
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{
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if(std::string(argv[arg]) == "-o")
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{
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ignoreArgs.insert(arg);
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if(arg+1 < argc)
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{
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outDir = argv[arg+1];
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ignoreArgs.insert(arg+1);
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}
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}
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}
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if(!checkDir(outDir))
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return 1;
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for(int arg = 1; arg < argc; ++arg)
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{
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if(ignoreArgs.find(arg) != ignoreArgs.end())
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continue;
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try
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{
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rlx::File file(argv[arg]);
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std::cout<<"Loaded "<<argv[arg]<<" file has "<<file.getProjectCount()<<" project(s)\n";
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for(size_t i = 0; i < file.getProjectCount(); ++i)
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{
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try
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{
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rlx::Project project = file.getProject(i);
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std::cout<<"Project "<<i<<" has "<<project.getSpectraCount()<<" spectra\n";
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for(size_t j = 0; j < project.getSpectraCount(); ++j)
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{
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try
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{
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rlx::Spectra spectra = project.getSpectra(j);
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if(!spectra.fitted)
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{
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std::cout<<"skipping spectra "<<spectra.id<<" as this spectra is not fitted\n";
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continue;
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}
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if(spectra.model.empty())
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{
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std::cout<<"skipping spectra "<<spectra.id<<" as this spectra has no model\n";
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continue;
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}
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std::cout<<spectra.model<<'\n';
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std::vector<fvalue> omega(spectra.data.size());
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for(size_t i = 0; i < spectra.data.size(); ++i)
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omega[i] = spectra.data[i].omega;
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eis::Model model(spectra.model);
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std::vector<eis::DataPoint> genData = model.executeSweep(omega);
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fvalue dist = eisNyquistDistance(spectra.data, genData);
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if(std::isnan(dist))
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{
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std::cout<<"skipping spectra "<<spectra.id<<" as this spectra dosent appear to be fitted correctly dist is NAN!\n";
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continue;
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}
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else if(std::isinf(dist) || dist > 2.0)
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{
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std::cout<<"skipping spectra "<<spectra.id<<" as this spectra dosent appear to be fitted correctly dist is too large\n";
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continue;
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}
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else
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{
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std::cout<<"spectra "<<dist<<" away from theoretical values\n";
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}
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ModelData data;
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data.data = spectra.data;
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data.modelStr = spectra.model;
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data.id = std::to_string(spectra.id);
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saveData("relaxis", data, outDir, argv[arg]);
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}
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catch(const eis::file_error& err)
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{
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std::cerr<<"error spectra " <<j<<" from file "<<argv[arg]<<" librelaxisloaderpp: "<<err.what()<<std::endl;
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continue;
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}
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catch(const eis::parse_errror& err)
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{
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std::cerr<<"error spectra " <<j<<" from file "<<argv[arg]<<' '<<err.what()<<std::endl;
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continue;
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}
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}
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}
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catch(const eis::file_error& err)
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{
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std::cerr<<"error reading file "<<argv[arg]<<" librelaxisloaderpp: "<<err.what()<<std::endl;
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continue;
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}
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}
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}
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catch(const eis::file_error& err)
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{
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std::cout<<"Cant load "<<argv[arg]<<' '<<err.what()<<std::endl;
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continue;
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}
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}
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return 0;
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}
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