residue_base.hh

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//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2020 by the OpenStructure authors
//
// This library is free software; you can redistribute it and/or modify it under
// the terms of the GNU Lesser General Public License as published by the Free
// Software Foundation; either version 3.0 of the License, or (at your option)
// any later version.
// This library is distributed in the hope that it will be useful, but WITHOUT
// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
// FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
// details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library; if not, write to the Free Software Foundation, Inc.,
// 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
//------------------------------------------------------------------------------
#ifndef OST_RESIDUE_BASE_HH
#define OST_RESIDUE_BASE_HH

#include <ost/geom/geom.hh>

#include <ost/mol/module_config.hh>
#include <ost/mol/residue_prop.hh>
#include <ost/mol/impl/residue_impl_fw.hh>
#include <ost/mol/sec_structure.hh>
#include <ost/mol/handle_type_fw.hh>
#include <ost/mol/chem_class.hh>
#include <ost/mol/chem_type.hh>

#include <ost/generic_property.hh>
#include "property_id.hh"

namespace ost { namespace mol {

class DLLEXPORT_OST_MOL ResidueBase: 
   public GenericPropContainer<ResidueBase> {
public:
  ResidueBase();
  ResidueBase(const impl::ResidueImplPtr& impl);
  ResidueBase(const ResidueBase& rhs);
public:
  

  operator bool() const { return this->IsValid(); }
  bool IsValid() const;
  friend class ConstGenericPropContainer<ResidueBase>;
  const ResNum& GetNumber() const;

  const ResidueKey& GetKey() const;

  const String& GetName() const;

  String GetQualifiedName() const;

  AtomHandle GetCentralAtom() const;

  void SetCentralAtom(const AtomHandle& a);

  geom::Vec3 GetCentralNormal() const;

  bool IsPeptideLinking() const;

  bool IsNucleotideLinking() const;
  
  ChemClass GetChemClass() const;
  
  void SetChemClass(ChemClass cc);

  ChemType GetChemType() const;

  void SetChemType(ChemType ct);

  SecStructure GetSecStructure() const;

  void SetSecStructure(SecStructure ss);

  TorsionHandle GetPhiTorsion() const;

  TorsionHandle GetPsiTorsion() const;

  TorsionHandle GetOmegaTorsion() const;
  char GetOneLetterCode() const;

  void SetOneLetterCode(char olc);
  
  String GetStringProperty(Prop::ID prop_id) const;
                          
  Real GetFloatProperty(Prop::ID prop_id) const;
  
  int GetIntProperty(Prop::ID prop_id) const;
  
  bool IsProtein() const;
  
  void SetIsProtein(bool protein);
  
  void SetIsLigand(bool ligand);
  
  bool IsLigand() const;
public:
  impl::ResidueImplPtr& Impl();

  const impl::ResidueImplPtr& Impl() const;
protected:
  GenericPropContainerImpl* GpImpl();
  
  const GenericPropContainerImpl* GpImpl() const;  
  void CheckValidity() const;
private:
  impl::ResidueImplPtr impl_;

};

DLLEXPORT_OST_MOL std::ostream& operator<<(std::ostream& os, 
                                            const ResidueBase& residue);
}} // ns

#endif // OST_RESIDUE_BASE_HH