MassExplainer.h

Go to the documentation of this file.

// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2021.
//
// 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.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $Maintainer: Chris Bielow $
// $Authors: Chris Bielow $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/Adduct.h>
 
#include <OpenMS/CONCEPT/Types.h>
 
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/OpenMSConfig.h>
 
namespace OpenMS
{
  class Compomer;
 
  class OPENMS_DLLAPI MassExplainer
  {
 
public:
 
    typedef Adduct::AdductsType AdductsType; //vector<Adduct>
    typedef std::vector<Compomer>::const_iterator CompomerIterator;
 
 
    MassExplainer();
 
    MassExplainer(AdductsType adduct_base);
 
    MassExplainer(Int q_min, Int q_max, Int max_span, double thresh_logp);
 
    MassExplainer(AdductsType adduct_base, Int q_min, Int q_max, Int max_span, double thresh_logp, Size max_neutrals);
 
 
private:
    void init_(bool init_thresh_p);
public:
    MassExplainer& operator=(const MassExplainer& rhs);
 
    virtual ~MassExplainer();
 
 
    void compute();
 
 
    //@name Accessors
 
    void setAdductBase(AdductsType adduct_base);
    AdductsType getAdductBase() const;
 
    const Compomer& getCompomerById(Size id) const;
 
 
    SignedSize query(const Int net_charge,
                     const float mass_to_explain,
                     const float mass_delta,
                     const float thresh_log_p,
                     std::vector<Compomer>::const_iterator& firstExplanation,
                     std::vector<Compomer>::const_iterator& lastExplanation) const;
protected:
 
    bool compomerValid_(const Compomer& cmp) const;
 
    Adduct createAdduct_(const String& formula, const Int charge, const double p) const;
 
    std::vector<Compomer> explanations_;
    AdductsType adduct_base_;
    Int q_min_;
    Int q_max_;
    Int max_span_;
    double thresh_p_;
    Size max_neutrals_;
 
  };
 
 
} // namespace OpenMS