Compomer.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 2002-2023.
//
// 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.
// --------------------------------------------------------------------------
// 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/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/ListUtils.h>
#include <OpenMS/OpenMSConfig.h>
 
#include <map>
#include <vector>
 
namespace OpenMS
{
 
  class Adduct;
  class String;
 
  class OPENMS_DLLAPI Compomer
  {
public:
    enum SIDE {LEFT, RIGHT, BOTH};
 
    typedef std::map<String, Adduct> CompomerSide; 
    typedef std::vector<CompomerSide> CompomerComponents; 
 
    Compomer();
 
    Compomer(Int net_charge, double mass, double log_p);
 
    Compomer(const Compomer& p);
 
    Compomer& operator=(const Compomer& source);
 
    void add(const Adduct& a, UInt side);
 
    bool isConflicting(const Compomer& cmp, UInt side_this, UInt side_other) const;
 
    void setID(const Size& id);
    const Size& getID() const;
    const CompomerComponents& getComponent() const;
 
    const Int& getNetCharge() const;
 
    const double& getMass() const;
 
    const Int& getPositiveCharges() const;
 
    const Int& getNegativeCharges() const;
 
    const double& getLogP() const;
 
    const double& getRTShift() const;
 
    String getAdductsAsString() const;
 
    String getAdductsAsString(UInt side) const;
 
    bool isSingleAdduct(Adduct& a, const UInt side) const;
 
    Compomer removeAdduct(const Adduct& a) const;
 
    Compomer removeAdduct(const Adduct& a, const UInt side) const;
 
    StringList getLabels(const UInt side) const;
 
 
    void add(const CompomerSide& add_side, UInt side);
 
    friend OPENMS_DLLAPI bool operator<(const Compomer& c1, const Compomer& c2);
 
    friend OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const Compomer& cmp);
 
    friend OPENMS_DLLAPI bool operator==(const Compomer& a, const  Compomer& b);
 
private:
 
    CompomerComponents cmp_; 
    Int net_charge_; 
    double mass_; 
    Int pos_charges_; 
    Int neg_charges_; 
    double log_p_; 
    double rt_shift_; 
    Size id_;
 
  }; // \Compomer
 
} // namespace OpenMS