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improve error handling and filtering

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This commit is contained in:
Carl Philipp Klemm
2023-06-12 16:29:07 +02:00
parent 01b44309b7
commit 2d3fdc3cc1
2 changed files with 80 additions and 38 deletions
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2
src/common.cpp
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@ -22,7 +22,7 @@ bool saveData(const std::string& exportName, const ModelData& data, const std::f
++classIndex; ++classIndex;
} while(std::filesystem::exists(outDir/filename)); } while(std::filesystem::exists(outDir/filename));
if(!saveToDisk(data.data, outDir/filename, data.modelStr + ", " + data.id + ", \"" + std::string(originFile.filename()) + "\"")) if(!saveToDisk(eis::EisSpectra(data.data, data.modelStr, data.id + ", \"" + std::string(originFile.filename()) + "\""), outDir/filename))
{ {
std::cerr<<"Unable to save to "<<outDir/filename; std::cerr<<"Unable to save to "<<outDir/filename;
return false; return false;

116
src/relaxis.cpp
View File

@ -1,5 +1,7 @@
#include <cmath>
#include <eisgenerator/translators.h> #include <eisgenerator/translators.h>
#include <eisgenerator/eistype.h> #include <eisgenerator/eistype.h>
#include <eisgenerator/model.h>
#include <relaxisloaderpp/relaxisloaderpp.h> #include <relaxisloaderpp/relaxisloaderpp.h>
#include <iostream> #include <iostream>
#include <string> #include <string>
@ -40,50 +42,90 @@ int main(int argc, char** argv)
{ {
if(ignoreArgs.find(arg) != ignoreArgs.end()) if(ignoreArgs.find(arg) != ignoreArgs.end())
continue; continue;
rlx::File file(argv[arg]);
std::cout<<"Loaded "<<argv[arg]<<" file has "<<file.getProjectCount()<<" project(s)\n"; try
for(size_t i = 0; i < file.getProjectCount(); ++i)
{ {
try rlx::File file(argv[arg]);
{ std::cout<<"Loaded "<<argv[arg]<<" file has "<<file.getProjectCount()<<" project(s)\n";
rlx::Project project = file.getProject(i);
std::cout<<"Project "<<i<<" has "<<project.getSpectraCount()<<" spectra\n";
for(size_t j = 0; j < project.getSpectraCount(); ++j)
{
try
{
rlx::Spectra spectra = project.getSpectra(j);
if(!spectra.fitted)
{
std::cout<<"skipping spectra "<<spectra.id<<" as this spectra is not fitted\n";
continue;
}
if(spectra.model.empty())
{
std::cout<<"skipping spectra "<<spectra.id<<" as this spectra has no model\n";
continue;
}
ModelData data; for(size_t i = 0; i < file.getProjectCount(); ++i)
data.data = spectra.data; {
data.modelStr = spectra.model; try
data.id = std::to_string(spectra.id); {
saveData("relaxis", data, outDir, argv[arg]); rlx::Project project = file.getProject(i);
} std::cout<<"Project "<<i<<" has "<<project.getSpectraCount()<<" spectra\n";
catch(const eis::file_error& err) for(size_t j = 0; j < project.getSpectraCount(); ++j)
{ {
std::cerr<<"error spectra " <<i<<" from file "<<argv[arg]<<" librelaxisloaderpp: "<<err.what()<<std::endl; try
continue; {
rlx::Spectra spectra = project.getSpectra(j);
if(!spectra.fitted)
{
std::cout<<"skipping spectra "<<spectra.id<<" as this spectra is not fitted\n";
continue;
}
if(spectra.model.empty())
{
std::cout<<"skipping spectra "<<spectra.id<<" as this spectra has no model\n";
continue;
}
std::cout<<spectra.model<<'\n';
std::vector<fvalue> omega(spectra.data.size());
for(size_t i = 0; i < spectra.data.size(); ++i)
omega[i] = spectra.data[i].omega;
eis::Model model(spectra.model);
std::vector<eis::DataPoint> genData = model.executeSweep(omega);
fvalue dist = eisNyquistDistance(spectra.data, genData);
if(std::isnan(dist))
{
std::cout<<"skipping spectra "<<spectra.id<<" as this spectra dosent appear to be fitted correctly dist is NAN!\n";
continue;
}
else if(std::isinf(dist) || dist > 2.0)
{
std::cout<<"skipping spectra "<<spectra.id<<" as this spectra dosent appear to be fitted correctly dist is too large\n";
continue;
}
else
{
std::cout<<"spectra "<<dist<<" away from theoretical values\n";
}
ModelData data;
data.data = spectra.data;
data.modelStr = spectra.model;
data.id = std::to_string(spectra.id);
saveData("relaxis", data, outDir, argv[arg]);
}
catch(const eis::file_error& err)
{
std::cerr<<"error spectra " <<j<<" from file "<<argv[arg]<<" librelaxisloaderpp: "<<err.what()<<std::endl;
continue;
}
catch(const eis::parse_errror& err)
{
std::cerr<<"error spectra " <<j<<" from file "<<argv[arg]<<' '<<err.what()<<std::endl;
continue;
}
} }
} }
catch(const eis::file_error& err)
{
std::cerr<<"error reading file "<<argv[arg]<<" librelaxisloaderpp: "<<err.what()<<std::endl;
continue;
}
} }
catch(const eis::file_error& err) }
{ catch(const eis::file_error& err)
std::cerr<<"error reading file "<<argv[arg]<<" librelaxisloaderpp: "<<err.what()<<std::endl; {
continue; std::cout<<"Cant load "<<argv[arg]<<' '<<err.what()<<std::endl;
} continue;
} }
} }
return 0; return 0;