Program Listing for File NuMagSANSlib.h

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// File         : NuMagSANSlib.h
// Author       : Dr. Michael Philipp ADAMS
// Company      : University of Luxembourg
// Department   : Department of Physics and Materials Sciences
// Group        : NanoMagnetism Group
// Group Leader : Prof. Andreas Michels
// Version      : 29 October 2025
// OS           : Linux Ubuntu
// Language     : CUDA C++

#include <iostream>
#include <fstream>
#include <sstream>
#include <sys/stat.h>
#include <sys/types.h>
#include <math.h>
#include <string>
#include <vector>
#include <stdlib.h>
#include <time.h>
#include <cuda_runtime.h>
#include <cublas_v2.h>
#include <stdexcept>
#include <math.h>
#include <chrono>
#include <dirent.h>
#include <unistd.h>

// #pragma once
#include "helper/NuMagSANSlib_LogFile.h"
#include "helper/NuMagSANSlib_MemoryInfo.h"
#include "helper/NuMagSANSlib_TimeMeasure.h"
#include "helper/NuMagSANSlib_CUDAError.h"
#include "helper/NuMagSANSlib_HelperFun.h"
#include "helper/NuMagSANSlib_StringCompare.h"
#include "helper/NuMagSANSlib_ReadWrite.h"
#include "helper/NuMagSANSlib_Directory.h"
#include "helper/NuMagSANSlib_RotationMatrix.h"
#include "InputData/NuMagSANSlib_InputFileInterpreter.h"
#include "InputData/MagData/NuMagSANSlib_MagDataExplorer.h"
#include "InputData/NucData/NuMagSANSlib_NucDataExplorer.h"
#include "InputData/StructData/NuMagSANSlib_StructureDataExplorer.h"
#include "InputData/RotData/NuMagSANSlib_RotationDataExplorer.h"
#include "InputData/MagData/NuMagSANSlib_MagData.h"
#include "InputData/NucData/NuMagSANSlib_NucData.h"
#include "InputData/StructData/NuMagSANSlib_StructureData.h"
#include "InputData/RotData/NuMagSANSlib_RotationData.h"
#include "OutputData/SANSData/NuMagSANSlib_SANSData.h"
#include "OutputData/SpectralData/NuMagSANSlib_SpectralData.h"
#include "wrapper/NuMagSANSlib_Data.h"
#include "gpu_kernels/NuMagSANSlib_gpuKernel.h"
#include "wrapper/NuMagSANSlib_InitializeData.h"
#include "wrapper/NuMagSANSlib_KernelSelector.h"
#include "wrapper/NuMagSANSlib_KernelPostprocess.h"
#include "wrapper/NuMagSANSlib_ExportData.h"
#include "wrapper/NuMagSANSlib_FreeData.h"

using namespace std;

void NuMagSANS_Calculator(InputFileData* InputData, NucDataProperties* NucDataProp, MagDataProperties* MagDataProp,
                          StructDataProperties* StructDataProp, RotDataProperties* RotDataProp, int Data_File_Index) {

    LogSystem::write("################################################################################");
    LogSystem::write("## Run - NuMagSANS #############################################################");
    LogSystem::write("################################################################################");
    LogSystem::write("");

    GPUMemoryInfo MemoryBeforeRun = GetGPUMemoryInfo();
    LogCurrentGPUMemoryDifference(MemoryBeforeRun);

    // start time measurement
    TimeMeasure TotalTime = StartTimeMeasure();

    // initialize data
    NuMagSANSData Data;
    InitializeData(InputData, NucDataProp, MagDataProp, StructDataProp, RotDataProp, &Data, Data_File_Index);

    // check memory
    LogCurrentGPUMemoryDifference(MemoryBeforeRun);

    bool StructDataLoop_active = InputData->StructData_activate_flag && InputData->StructDataLoop_flag;
    bool RotDataLoop_active = InputData->RotData_activate_flag && InputData->RotDataLoop_flag;

    int Number_Of_StructData_Runs =
        StructDataLoop_active ? static_cast<int>(InputData->StructDataLoop_IndexArray.size()) : 1;
    int Number_Of_RotData_Runs = RotDataLoop_active ? static_cast<int>(InputData->RotDataLoop_IndexArray.size()) : 1;

    bool First_Run = true;

    for (int StructDataLoop_Counter = 0; StructDataLoop_Counter < Number_Of_StructData_Runs; StructDataLoop_Counter++) {

        int StructData_File_Index = 0;

        if (StructDataLoop_active) {
            StructData_File_Index = InputData->StructDataLoop_IndexArray[StructDataLoop_Counter];

            LogSystem::write("inner StructData loop active: StructData index " + std::to_string(StructData_File_Index));

            SetActiveStructDataFile(StructDataProp, StructData_File_Index);
            new_read_StructureData(&Data.StructData, &Data.StructData_gpu, StructDataProp, InputData);
            CheckCUDALastError("reload structure data");
        }

        for (int RotDataLoop_Counter = 0; RotDataLoop_Counter < Number_Of_RotData_Runs; RotDataLoop_Counter++) {

            int RotData_File_Index = 0;

            if (RotDataLoop_active) {
                RotData_File_Index = InputData->RotDataLoop_IndexArray[RotDataLoop_Counter];

                LogSystem::write("inner RotData loop active: RotData index " + std::to_string(RotData_File_Index));

                SetActiveRotDataFile(RotDataProp, RotData_File_Index);
                new_read_RotationData(&Data.RotData, &Data.RotData_gpu, RotDataProp, InputData);
                CheckCUDALastError("reload rotation data");
            }

            if (!First_Run) {
                ResetSANSOutputData(InputData, &Data);
            }

            // run gpu kernel
            SelectKernelRun(InputData, &Data);

            // run gpu post-processing kernels
            KernelPostprocessRun(InputData, &Data);

            // export data
            ExportData(InputData, &Data, Data_File_Index, StructData_File_Index, RotData_File_Index);
            CheckCUDALastError("export scattering data");

            First_Run = false;
        }
    }

    // free memory
    FreeData(InputData, &Data);
    CheckCUDALastError("free data");

    // print result of time measurement
    LogElapsedTime(TotalTime);

    LogCurrentGPUMemoryDifference(MemoryBeforeRun);

    LogSystem::write("################################################################################");
    LogSystem::write("## Finished - NuMagSANS ########################################################");
    LogSystem::write("################################################################################");
    LogSystem::write("");
    LogSystem::write("");
}