Residue.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2022.
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// $Maintainer: Timo Sachsenberg $
// $Authors: Andreas Bertsch, Jang Jang Jin$
// --------------------------------------------------------------------------
//

#pragma once

#include <OpenMS/CHEMISTRY/EmpiricalFormula.h>
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/String.h>

#include <iosfwd>
#include <set>
#include <vector>

namespace OpenMS
{
  class ResidueModification;

  class OPENMS_DLLAPI Residue
  {
    friend class ResidueDB;

public:


    inline static const EmpiricalFormula& getInternalToFull()
    {
      static const EmpiricalFormula to_full = EmpiricalFormula("H2O");
      return to_full;
    }

    inline static const EmpiricalFormula& getInternalToNTerm()
    {
      static const EmpiricalFormula to_full = EmpiricalFormula("H");
      return to_full;
    }

    inline static const EmpiricalFormula& getInternalToCTerm()
    {
      static const EmpiricalFormula to_full = EmpiricalFormula("OH");
      return to_full;
    }

    inline static const EmpiricalFormula& getInternalToAIon()
    {
      // Mind the "-"
      static const EmpiricalFormula to_full =
        getInternalToNTerm() - EmpiricalFormula("CHO");
      return to_full;
    }

    inline static const EmpiricalFormula& getInternalToBIon()
    {
      // Mind the "-"
      static const EmpiricalFormula to_full =
        getInternalToNTerm() - EmpiricalFormula("H");
      return to_full;
    }

    inline static const EmpiricalFormula& getInternalToCIon()
    {
      static const EmpiricalFormula to_full =
        getInternalToNTerm() + EmpiricalFormula("NH2");
      return to_full;
    }

    inline static const EmpiricalFormula& getInternalToXIon()
    {
      // Mind the "-"
      static const EmpiricalFormula to_full =
        getInternalToCTerm() + EmpiricalFormula("CO") - EmpiricalFormula("H");
      return to_full;
    }

    inline static const EmpiricalFormula& getInternalToYIon()
    {
      static const EmpiricalFormula to_full =
        getInternalToCTerm() + EmpiricalFormula("H");
      return to_full;
    }

    inline static const EmpiricalFormula& getInternalToZIon()
    {
      // Mind the "-"
      static const EmpiricalFormula to_full =
        getInternalToCTerm() - EmpiricalFormula("NH2");
      return to_full;
    }


    enum ResidueType
    {
      Full = 0,       
      Internal,       
      NTerminal,      
      CTerminal,      
      AIon,           
      BIon,           
      CIon,           
      XIon,           
      YIon,           
      ZIon,           
      Precursor,      
      BIonMinusH20,   
      YIonMinusH20,   
      BIonMinusNH3,   
      YIonMinusNH3,   
      NonIdentified,  
      Unannotated,    
      SizeOfResidueType
    };

    static String getResidueTypeName(const ResidueType res_type);


    Residue();

    Residue(const Residue&) = default;

    Residue(Residue&&) = default;
           
    // Detailed constructor 
    Residue(const String& name,
            const String& three_letter_code,
            const String& one_letter_code,
            const EmpiricalFormula& formula,
            double pka = 0,
            double pkb = 0,
            double pkc = -1,
            double gb_sc = 0,
            double gb_bb_l = 0,
            double gb_bb_r = 0,
            const std::set<String>& synonyms = std::set<String>());

    virtual ~Residue();


    Residue& operator=(const Residue&) = default;

    Residue& operator=(Residue&&) & = default;

    void setName(const String& name);

    const String& getName() const;

    void setSynonyms(const std::set<String>& synonyms);

    void addSynonym(const String& synonym);

    const std::set<String>& getSynonyms() const;

    void setThreeLetterCode(const String& three_letter_code);

    const String& getThreeLetterCode() const;

    void setOneLetterCode(const String& one_letter_code);

    const String& getOneLetterCode() const;

    void addLossFormula(const EmpiricalFormula&);

    void setLossFormulas(const std::vector<EmpiricalFormula>&);

    void addNTermLossFormula(const EmpiricalFormula&);

    void setNTermLossFormulas(const std::vector<EmpiricalFormula>&);

    const std::vector<EmpiricalFormula>& getLossFormulas() const;

    const std::vector<EmpiricalFormula>& getNTermLossFormulas() const;

    void setLossNames(const std::vector<String>& name);

    void setNTermLossNames(const std::vector<String>& name);

    void addLossName(const String& name);

    void addNTermLossName(const String& name);

    const std::vector<String>& getLossNames() const;

    const std::vector<String>& getNTermLossNames() const;

    void setFormula(const EmpiricalFormula& formula);

    EmpiricalFormula getFormula(ResidueType res_type = Full) const;

    void setAverageWeight(double weight);

    double getAverageWeight(ResidueType res_type = Full) const;

    void setMonoWeight(double weight);

    double getMonoWeight(ResidueType res_type = Full) const;

    const ResidueModification* getModification() const;

    void setModification(const String& name);

    void setModification(const ResidueModification* mod);

    void setModification(const ResidueModification& mod);

    void setModificationByDiffMonoMass(double diffMonoMass);
    
    const String& getModificationName() const;

    void setLowMassIons(const std::vector<EmpiricalFormula>& low_mass_ions);

    const std::vector<EmpiricalFormula>& getLowMassIons() const;

    void setResidueSets(const std::set<String>& residues_sets);

    void addResidueSet(const String& residue_sets);

    const std::set<String>& getResidueSets() const;

    double getPka() const;

    double getPkb() const;

    double getPkc() const;

    double getPiValue() const;

    void setPka(double value);

    void setPkb(double value);

    void setPkc(double value);

    double getSideChainBasicity() const;

    void setSideChainBasicity(double gb_sc);

    double getBackboneBasicityLeft() const;

    void setBackboneBasicityLeft(double gb_bb_l);

    double getBackboneBasicityRight() const;

    void setBackboneBasicityRight(double gb_bb_r);

    bool hasNeutralLoss() const;

    bool hasNTermNeutralLosses() const;

    bool operator==(const Residue& residue) const;

    bool operator!=(const Residue& residue) const;

    bool operator==(char one_letter_code) const;

    bool operator!=(char one_letter_code) const;

    bool isModified() const;

    bool isInResidueSet(const String& residue_set);

    static char residueTypeToIonLetter(const ResidueType& res_type);

    String toString() const;

    friend OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const Residue& residue);

protected:

    String name_;

    std::set<String> synonyms_;

    String three_letter_code_;

    String one_letter_code_;

    EmpiricalFormula formula_;

    EmpiricalFormula internal_formula_;

    double average_weight_;

    double mono_weight_;

    const ResidueModification* modification_;

    // loss
    std::vector<String> loss_names_;

    std::vector<EmpiricalFormula> loss_formulas_;

    std::vector<String> NTerm_loss_names_;

    std::vector<EmpiricalFormula> NTerm_loss_formulas_;

    double loss_average_weight_;

    double loss_mono_weight_;

    std::vector<EmpiricalFormula> low_mass_ions_;

    // pka values
    double pka_;

    // pkb values
    double pkb_;

    // pkc values
    double pkc_;

    double gb_sc_;

    double gb_bb_l_;

    double gb_bb_r_;

    std::set<String> residue_sets_;

    // pre-calculated residue type delta weights for more efficient weight calculation
    double internal_to_full_monoweight_ = getInternalToFull().getMonoWeight();
    double internal_to_nterm_monoweight_ = getInternalToNTerm().getMonoWeight();
    double internal_to_cterm_monoweight_ = getInternalToCTerm().getMonoWeight();
    double internal_to_a_monoweight_ = getInternalToAIon().getMonoWeight();
    double internal_to_b_monoweight_ = getInternalToBIon().getMonoWeight();
    double internal_to_c_monoweight_ = getInternalToCIon().getMonoWeight();
    double internal_to_x_monoweight_ = getInternalToXIon().getMonoWeight();
    double internal_to_y_monoweight_ = getInternalToYIon().getMonoWeight();
    double internal_to_z_monoweight_ = getInternalToZIon().getMonoWeight();
  };

  // write 'name threelettercode onelettercode formula'
  OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const Residue& residue);

}