FIAMSScheduler.h

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// Copyright (c) 2002-present, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
// 
// --------------------------------------------------------------------------
// $Maintainer: Svetlana Kutuzova, Douglas McCloskey $
// $Authors: Svetlana Kutuzova, Douglas McCloskey $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/FORMAT/CsvFile.h>
#include <map>
 
namespace OpenMS
{
class MzMLFile;
/*
    @brief Scheduler for FIA-MS data batches. Works with FIAMSDataProcessor.
 
    The class is initialised with the path to the csv file that must contain the following columns:
    - *filename* - the mzML filename for the sample. Must not contains the extension and path. The results filenames follow the pattern @filename_@n_seconds.
    - *dir_input* - the location of the subdirectory (relative to the `base_dir`) with the mzML file
    - *dir_output* - the location of the subdirectory (relative to the `output_dir`) where the results will be stored
    - *resolution* - the resolution of the instrument
    - *polarity* - the charge of the instrument, accepts "positive" or "negative"
    - *db:mapping* - database input file in `base_dir` containing three tab-separated columns of mass, formula, identifier for the accurate mass search
    - *db:struct* - database input file in `base_dir` containing four tab-separated columns of identifier, name, SMILES, INCHI for the accurate mass search
    - *positive_adducts* - file in `base_dir` containing the list of potential positive adducts for the accurate mass search
    - *negative_adducts* - file in `base_dir` containing the list of potential negative adducts for the accurate mass search
    - *time* - ";"-separated numbers of seconds to process, f.e. "30;60;90;180"
*/
class OPENMS_DLLAPI FIAMSScheduler 
  {
public:
    FIAMSScheduler() = default;
 
    FIAMSScheduler(
      String filename, 
      String base_dir = "/",  
      String output_dir = "/", 
      bool load_cached_ = true 
    );
 
    ~FIAMSScheduler() = default;
 
    FIAMSScheduler(const FIAMSScheduler& cp) = default;
 
    FIAMSScheduler& operator=(const FIAMSScheduler& fdp) = default;
 
    void run();
 
    const std::vector<std::map<String, String>>& getSamples();
 
    const String& getBaseDir();
 
    const String& getOutputDir();
 
private:
    void loadSamples_();
 
    String filename_;
    String base_dir_;
    String output_dir_;
    bool load_cached_;
    std::vector<std::map<String, String>> samples_;
  };
} // namespace OpenMS