add relaxis file to pass fail dataset converter

src/rlxpassfail.cpp

@@ -0,0 +1,86 @@
+#include <iostream>
+#include <kisstype/spectra.h>
+#include <relaxisloader/relaxisloader.h>
+#include <eisgenerator/basicmath.h>
+#include <kisstype/type.h>
+#include <filesystem>
+
+int main(int argc, char** argv)
+{
+	if(argc < 2)
+	{
+		std::cout<<"Usage: "<<argv[0]<<" RELAXIS_FILES...\n";
+		return 1;
+	}
+
+	std::filesystem::path outdir("./out");
+	std::filesystem::create_directory(outdir);
+
+	for(int i = 1; i < argc; ++i)
+	{
+		const char* err;
+		struct rlxfile* file = rlx_open_file(argv[i], &err);
+		if(!file)
+		{
+			std::cerr<<"Could not load "<<argv[i]<<'\n';
+			return 2;
+		}
+
+		struct rlx_project **projects = rlx_get_projects(file, NULL);
+		if(!projects)
+		{
+			std::cerr<<"Could not load projects\n";
+			return 2;
+		}
+
+		for(struct rlx_project **piter = projects; *piter; ++piter)
+		{
+			struct rlx_project *project = *piter;
+			struct rlx_spectra **spectras = rlx_get_all_spectra(file, project);
+			if(!spectras)
+			{
+				std::cerr<<"Could not load spectras in "<<argv[i]<<'\n';
+				continue;
+			}
+
+			for(struct rlx_spectra **siter = spectras; *siter; ++siter)
+			{
+				struct rlx_spectra *spectra = *siter;
+				struct rlx_metadata *meta = rlx_metadata_get(spectra, rlx_metadata_get_key(RLX_FIELD_FREE_VARIABLE_ONE));
+
+				float* real;
+				float* imag;
+				float* omega;
+				rlx_get_float_arrays(spectra, &real, &imag, &omega);
+				std::vector<eis::DataPoint> data(spectra->length);
+				for(size_t i = 0; i < spectra->length; ++i)
+				{
+					data[i].im = {real[i], imag[i]};
+					data[i].omega = omega[i];
+				}
+
+				data = eis::rescale(data, 50);
+
+				eis::Spectra eisSpectra(data, !meta || meta->value == 0 ? "Pass" : "Fail", argv[i]);
+				size_t index = 0;
+				std::filesystem::path filename;
+				do
+				{
+					filename.assign("relaxisPassFail_");
+					filename.concat(!meta || meta->value == 0 ? "Pass" : "Fail");
+					filename.concat("_");
+					filename.concat(std::to_string(index));
+					filename.concat(".csv");
+					++index;
+				} while(std::filesystem::exists(outdir/filename));
+				eisSpectra.saveToDisk(outdir/filename);
+				++spectra;
+			}
+			rlx_spectra_free_array(spectras);
+		}
+		rlx_project_free_array(projects);
+		rlx_close_file(file);
+	}
+
+	return 0;
+}