entity_view.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_ENTITY_VIEW_HN
#define OST_ENTITY_VIEW_HN
/*
   Author: Marco Biasini
 */
#include <ost/mol/module_config.hh>
 
#include <ost/mol/residue_prop.hh>
#include <ost/mol/entity_base.hh>
#include <ost/mol/view_type_fw.hh>
#include <ost/mol/impl/entity_impl_fw.hh>
#include <ost/mol/entity_visitor_fw.hh>
#include <ost/mol/handle_type_fw.hh>
#include <ost/mol/query.hh>
#include <ost/mol/property_id.hh>
#include <ost/geom/geom.hh>
 
#ifdef _MSC_VER
# ifdef FindAtom
#  undef FindAtom
# endif
# ifdef AddAtom
#  undef AddAtom
# endif
#endif
 
namespace ost { namespace mol {
 
class DLLEXPORT_OST_MOL EntityView: public EntityBase {
  friend class AtomView;
  friend class ResidueView;
public:
  EntityView();
  explicit EntityView(const EntityHandle& entity,
                      ViewAddFlags flags=0);
 
 
 
  operator bool() const { return this->IsValid(); }
  bool IsValid() const { return data_.get()!=0; }
 
  Real GetMass() const;
             
  geom::Vec3 GetCenterOfMass() const;
  
  geom::Vec3 GetCenterOfAtoms() const;
  
  geom::AlignedCuboid GetBounds() const;
  
public:
 
 
  EntityView(const EntityViewDataPtr& data,
             const impl::EntityImplPtr impl);
 
  const EntityViewDataPtr& ViewData() const; 
  EntityViewDataPtr& ViewData();
public:
  EntityView Copy() const;
  ChainView AddChain(const ChainHandle& chain_handle,
                     ViewAddFlags flags=0);
                     
  ChainView AddChain(const ChainView& chain_view,
                     ViewAddFlags flags=0);
 
  ResidueView AddResidue(const ResidueHandle& residue_handle,
                         ViewAddFlags flags=0);
  ResidueView AddResidue(const ResidueView& residue_view,
                         ViewAddFlags flags=0);
  AtomView AddAtom(const AtomHandle& atom_handle,
                   ViewAddFlags flags=0);
 
  AtomView AddAtom(const AtomView& atom_view,
                  ViewAddFlags flags=0);
  EntityView Select(const String& query_string, QueryFlags flags=0) const;
 
  EntityView Select(const Query& query, QueryFlags flags=0) const;
 
  bool AddBond(const BondHandle& bond_handle);
 
  int GetAtomCount() const;
 
  int GetResidueCount() const;
 
  int GetChainCount() const;
 
  ChainView FindChain(const String& chain_name) const;
 
  ResidueView FindResidue(const ResidueHandle& residue) const;
 
  ResidueView FindResidue(const String& chain, const ResNum& num) const;
 
  ResidueView ViewForHandle(const ResidueHandle& residue) const;
  AtomView FindAtom(const AtomHandle& atom) const;
  AtomView ViewForHandle(const AtomHandle& atom) const;
 
  AtomView FindAtom(const String& chain_name, const ResNum& num,
                    const String& atom_name) const;
 
  ChainView FindChain(const ChainHandle& chain) const;
  ChainView ViewForHandle(const ChainHandle& chain) const;
  bool IsChainIncluded(const ChainHandle& chain) const;
 
  void RemoveAtom(AtomView view);
 
  void RemoveResidue(ResidueView view);
 
  void RemoveChain(ChainView view);
 
  void AddAllInclusiveBonds();
 
  const BondHandleList& GetBondList() const;
  
  AtomViewList FindWithin(const geom::Vec3& center, Real radius) const;
  
  int GetBondCount() const;
 
  const ChainViewList& GetChainList() const;
 
  ResidueViewList GetResidueList() const;
 
  AtomViewList GetAtomList() const;
  
  void Apply(EntityVisitor& visitor);
 
  void Apply(EntityViewVisitor& visitor);
 
  EntityHandle GetHandle() const;
 
  std::pair<Real,Real> GetMinMax(const String& prop, 
                                     Prop::Level hint=Prop::UNSPECIFIED) const;
 
  Real GetAngle(const AtomHandle& a1, const AtomHandle& a2,
                const AtomHandle& a3) const;
 
  Real GetAngle(const AtomView& a1, const AtomView& a2,
                const AtomView& a3) const;
 
  EntityView ExtendViewToResidues() const;
 
  EntityView ExtendViewToSurrounding(Real gap) const;
 
  String Dump() const;
  EntityView CreateFullView() const;
  EntityView CreateEmptyView() const;
  
  bool HasAtoms() const;
#ifdef _MSC_VER
  // alternative routines for msvc
  AtomView AddXAtom(const AtomHandle& ah, ViewAddFlags flags=0);
  AtomView FindXAtom(const AtomHandle& ah);
#endif
  void RemoveBond(const BondHandle& bond);
protected:
  void AddAtomInternal(const AtomView& av);
  void RemoveAtomInternal(const AtomView& av);
 
private:
 
 
  EntityViewDataPtr  data_;
};
 
typedef std::pair<EntityView, EntityView> EntityViewPair;
 
}} // ns
 
#endif // OST_ENTITY_VIEW_HH