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update for eisgenerator compat

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This commit is contained in:
Carl Philipp Klemm
2024-09-30 10:04:00 +02:00
parent e9d6869500
commit eb39967226
2 changed files with 45 additions and 4 deletions
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8
CMakeLists.txt
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@ -7,7 +7,11 @@ set(COMMON_SRC_FILES
src/common.cpp src/common.cpp
) )
set(COMMON_LINK_LIBRARIES -leisgenerator) if(WIN32)
set(COMMON_LINK_LIBRARIES -leisgenerator_static -static-libgcc -static-libstdc++ -Wl,-Bstatic,--whole-archive -lwinpthread -Wl,--no-whole-archive -Bdynamic)
else()
set(COMMON_LINK_LIBRARIES -leisgenerator)
endif()
add_compile_options( add_compile_options(
"-Wall" "-Wall"
@ -24,7 +28,7 @@ set_property(TARGET madaptoeis PROPERTY CXX_STANDARD 17)
install(TARGETS madaptoeis RUNTIME DESTINATION bin) install(TARGETS madaptoeis RUNTIME DESTINATION bin)
add_executable(relaxistoeis ${COMMON_SRC_FILES} src/relaxis.cpp) add_executable(relaxistoeis ${COMMON_SRC_FILES} src/relaxis.cpp)
target_link_libraries(relaxistoeis ${COMMON_LINK_LIBRARIES} -lrelaxisloaderpp) target_link_libraries(relaxistoeis -lrelaxisloaderpp -Wl,-allow-multiple-definition ${COMMON_LINK_LIBRARIES})
set_property(TARGET relaxistoeis PROPERTY CXX_STANDARD 17) set_property(TARGET relaxistoeis PROPERTY CXX_STANDARD 17)
install(TARGETS relaxistoeis RUNTIME DESTINATION bin) install(TARGETS relaxistoeis RUNTIME DESTINATION bin)

41
src/relaxis.cpp
View File

@ -2,6 +2,7 @@
#include <eisgenerator/translators.h> #include <eisgenerator/translators.h>
#include <eisgenerator/eistype.h> #include <eisgenerator/eistype.h>
#include <eisgenerator/model.h> #include <eisgenerator/model.h>
#include <eisgenerator/basicmath.h>
#include <relaxisloaderpp/relaxisloaderpp.h> #include <relaxisloaderpp/relaxisloaderpp.h>
#include <iostream> #include <iostream>
#include <string> #include <string>
@ -11,6 +12,42 @@
#include "common.h" #include "common.h"
static bool saveDataRlx(const rlx::Spectra& data, const std::filesystem::path& outDir, const std::filesystem::path& originFile)
{
std::filesystem::path filename;
std::string modelStrWithoutParams = data.model;
eis::purgeEisParamBrackets(modelStrWithoutParams);
size_t classIndex = 0;
do
{
filename.assign("relaxisExport_");
filename.concat(modelStrWithoutParams);
filename.concat("_");
filename.concat(std::to_string(classIndex));
filename.concat(".csv");
++classIndex;
} while(std::filesystem::exists(outDir/filename));
std::vector<std::string> labelNames;
std::vector<double> labels;
for(auto const& meta : data.metadata)
{
labelNames.push_back(meta.first);
labels.push_back(meta.second);
}
eis::EisSpectra eisSpectra(data.data, data.model, originFile, labels, labelNames);
if(!eisSpectra.saveToDisk(outDir/filename))
{
std::cerr<<"Unable to save to "<<outDir/filename;
return false;
}
return true;
}
int main(int argc, char** argv) int main(int argc, char** argv)
{ {
if(argc < 2) if(argc < 2)
@ -80,7 +117,7 @@ int main(int argc, char** argv)
std::vector<eis::DataPoint> genData = model.executeSweep(omega); std::vector<eis::DataPoint> genData = model.executeSweep(omega);
fvalue dist = eisNyquistDistance(spectra.data, genData); fvalue dist = eis::eisNyquistDistance(spectra.data, genData);
if(std::isnan(dist)) if(std::isnan(dist))
{ {
@ -101,7 +138,7 @@ int main(int argc, char** argv)
data.data = spectra.data; data.data = spectra.data;
data.modelStr = spectra.model; data.modelStr = spectra.model;
data.id = std::to_string(spectra.id); data.id = std::to_string(spectra.id);
saveData("relaxis", data, outDir, argv[arg]); saveDataRlx(spectra, outDir, argv[arg]);
} }
catch(const eis::file_error& err) catch(const eis::file_error& err)
{ {