AbsoluteQuantitationMethod.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2023.
//
// This software is released under a three-clause BSD license:
//  * Redistributions of source code must retain the above copyright
//    notice, this list of conditions and the following disclaimer.
//  * Redistributions in binary form must reproduce the above copyright
//    notice, this list of conditions and the following disclaimer in the
//    documentation and/or other materials provided with the distribution.
//  * Neither the name of any author or any participating institution
//    may be used to endorse or promote products derived from this software
//    without specific prior written permission.
// For a full list of authors, refer to the file AUTHORS.
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
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// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
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// $Maintainer: Douglas McCloskey, Pasquale Domenico Colaianni $
// $Authors: Douglas McCloskey, Pasquale Domenico Colaianni $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/config.h> // OPENMS_DLLAPI
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/DATASTRUCTURES/Param.h>
 
namespace OpenMS
{
  class OPENMS_DLLAPI AbsoluteQuantitationMethod
  {
public:
    bool operator==(const AbsoluteQuantitationMethod& other) const;
    bool operator!=(const AbsoluteQuantitationMethod& other) const;
 
    void setComponentName(const String& component_name); 
    String getComponentName() const; 
 
    void setFeatureName(const String& feature_name); 
    String getFeatureName() const; 
 
    void setISName(const String& IS_name); 
    String getISName() const; 
 
    void setLLOD(const double llod); 
    double getLLOD() const; 
    void setULOD(const double ulod); 
    double getULOD() const; 
    bool checkLOD(const double value) const; 
 
    void setLLOQ(const double lloq); 
    double getLLOQ() const; 
    void setULOQ(const double uloq); 
    double getULOQ() const; 
    bool checkLOQ(const double value) const; 
 
    void setNPoints(const Int n_points); 
    Int getNPoints() const; 
 
    void setCorrelationCoefficient(const double correlation_coefficient); 
    double getCorrelationCoefficient() const; 
 
    void setConcentrationUnits(const String& concentration_units); 
    String getConcentrationUnits() const; 
 
    void setTransformationModel(const String& transformation_model); 
    String getTransformationModel() const; 
 
    void setTransformationModelParams(const Param& transformation_model_params); 
    Param getTransformationModelParams() const; 
 
private:
    Param transformation_model_params_; 
    String component_name_; 
    String feature_name_; 
    String IS_name_; 
    String concentration_units_; 
    String transformation_model_; 
    double llod_ { 0.0 }; 
    double ulod_ { 0.0 }; 
    double lloq_ { 0.0 }; 
    double uloq_ { 0.0 }; 
    double correlation_coefficient_ { 0.0 }; 
    Int n_points_ { 0 }; 
  };
}