add relaxis file to pass fail dataset converter

CMakeLists.txt

@@ -5,12 +5,13 @@ project(dataformaters)
 set(COMMON_SRC_FILES
 	src/tokenize.cpp
 	src/common.cpp
+	src/hash.cpp
 	)
 
 if(WIN32)
-	set(COMMON_LINK_LIBRARIES -leisgenerator_static -static-libgcc -static-libstdc++ -Wl,-Bstatic,--whole-archive -lwinpthread -Wl,--no-whole-archive -Bdynamic)
+	set(COMMON_LINK_LIBRARIES -lkisstype_static -leisgenerator_static -static-libgcc -static-libstdc++ -Wl,-Bstatic,--whole-archive -lwinpthread -Wl,--no-whole-archive -Bdynamic)
 else()
-	set(COMMON_LINK_LIBRARIES -leisgenerator)
+	set(COMMON_LINK_LIBRARIES -leisgenerator -lkisstype)
 endif()
 
 add_compile_options(
@@ -37,6 +38,11 @@ target_link_libraries(maryamtoeis ${COMMON_LINK_LIBRARIES})
 set_property(TARGET maryamtoeis PROPERTY CXX_STANDARD 17)
 install(TARGETS maryamtoeis RUNTIME DESTINATION bin)
 
+add_executable(rlxpassfail ${COMMON_SRC_FILES} src/rlxpassfail.cpp)
+target_link_libraries(rlxpassfail ${COMMON_LINK_LIBRARIES} -lrelaxisloader)
+set_property(TARGET rlxpassfail PROPERTY CXX_STANDARD 17)
+install(TARGETS rlxpassfail RUNTIME DESTINATION bin)
+
 set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -s")
 
 

src/common.cpp

@@ -1,6 +1,6 @@
 #include "common.h"
 
-#include <eisgenerator/eistype.h>
+#include <kisstype/spectra.h>
 #include <eisgenerator/translators.h>
 #include <iostream>
 
@@ -22,12 +22,15 @@ bool saveData(const std::string& exportName, const ModelData& data, const std::f
 		++classIndex;
 	} while(std::filesystem::exists(outDir/filename));
 
-	if(!saveToDisk(eis::EisSpectra(data.data, data.modelStr, data.id + ", \"" + originFile.filename().string() + "\""), outDir/filename))
+	try
+	{
+		eis::Spectra(data.data, data.modelStr, data.id + ", \"" + originFile.filename().string() + "\"").saveToDisk(outDir/filename);
+		return true;
+	}
+	catch(...)
 	{
-		std::cerr<<"Unable to save to "<<outDir/filename;
 		return false;
 	}
-	return true;
 }
 
 bool checkDir(const std::filesystem::path& outDir)

src/common.h

@@ -1,6 +1,6 @@
 #include <filesystem>
 #include <vector>
-#include <eisgenerator/eistype.h>
+#include <kisstype/type.h>
 
 struct ModelData
 {

src/hash.cpp

@@ -0,0 +1,49 @@
+#include "hash.h"
+
+uint64_t murmurHash64(const void* key, int len, uint64_t seed)
+{
+	const uint64_t m = 0xc6a4a7935bd1e995;
+	const int r = 47;
+
+	uint64_t h = seed ^ (len * m);
+
+	const uint64_t * data = (const uint64_t *)key;
+	const uint64_t * end = data + (len/8);
+
+	while(data != end)
+	{
+		uint64_t k = *data++;
+		k *= m;
+		k ^= k >> r;
+		k *= m;
+		h ^= k;
+		h *= m;
+	}
+
+	const unsigned char * data2 = (const unsigned char*)data;
+
+	switch(len & 7)
+	{
+		case 7:
+			h ^= ((uint64_t) data2[6]) << 48;
+		case 6:
+			h ^= ((uint64_t) data2[5]) << 40;
+		case 5:
+			h ^= ((uint64_t) data2[4]) << 32;
+		case 4:
+			h ^= ((uint64_t) data2[3]) << 24;
+		case 3:
+			h ^= ((uint64_t) data2[2]) << 16;
+		case 2:
+			h ^= ((uint64_t) data2[1]) << 8;
+		case 1:
+			h ^= ((uint64_t) data2[0]);
+			h *= m;
+	};
+
+	h ^= h >> r;
+	h *= m;
+	h ^= h >> r;
+
+	return h;
+}

src/hash.h

@@ -0,0 +1,4 @@
+#pragma once
+#include <stdint.h>
+
+uint64_t murmurHash64(const void* key,int len, uint64_t seed);

src/madap.cpp

@@ -1,5 +1,5 @@
 #include <eisgenerator/translators.h>
-#include <eisgenerator/eistype.h>
+#include <kisstype/type.h>
 #include <iostream>
 #include <string>
 #include <vector>

src/maryam.cpp

@@ -1,7 +1,7 @@
 #include <iostream>
 #include <filesystem>
 #include <eisgenerator/translators.h>
-#include <eisgenerator/eistype.h>
+#include <kisstype/type.h>
 
 #include "csvBackend.h"
 #include "common.h"

src/relaxis.cpp

@@ -1,6 +1,7 @@
 #include <cmath>
 #include <eisgenerator/translators.h>
-#include <eisgenerator/eistype.h>
+#include <kisstype/type.h>
+#include <kisstype/spectra.h>
 #include <eisgenerator/model.h>
 #include <eisgenerator/basicmath.h>
 #include <relaxisloaderpp/relaxisloaderpp.h>
@@ -10,6 +11,7 @@
 #include <filesystem>
 #include <set>
 
+#include "hash.h"
 #include "common.h"
 
 static bool saveDataRlx(const rlx::Spectra& data, const std::filesystem::path& outDir, const std::filesystem::path& originFile)
@@ -25,6 +27,8 @@ static bool saveDataRlx(const rlx::Spectra& data, const std::filesystem::path& o
 		filename.assign("relaxisExport_");
 		filename.concat(modelStrWithoutParams);
 		filename.concat("_");
+		filename.concat(std::to_string(murmurHash64(originFile.string().c_str(), originFile.string().length(), 24)));
+		filename.concat("_");
 		filename.concat(std::to_string(classIndex));
 		filename.concat(".csv");
 		++classIndex;
@@ -38,14 +42,17 @@ static bool saveDataRlx(const rlx::Spectra& data, const std::filesystem::path& o
 		labels.push_back(meta.second);
 	}
 
-	eis::EisSpectra eisSpectra(data.data, data.model, originFile, labels, labelNames);
+	eis::Spectra eisSpectra(data.data, data.model, originFile, labels, labelNames);
 
-	if(!eisSpectra.saveToDisk(outDir/filename))
+	try
+	{
+		eisSpectra.saveToDisk(outDir/filename);
+		return true;
+	}
+	catch(...)
 	{
-		std::cerr<<"Unable to save to "<<outDir/filename;
 		return false;
 	}
-	return true;
 }
 
 int main(int argc, char** argv)

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;
+}