OpenStructure
connector_impl.hh
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1 //------------------------------------------------------------------------------
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3 //
4 // Copyright (C) 2008-2020 by the OpenStructure authors
5 //
6 // This library is free software; you can redistribute it and/or modify it under
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18 //------------------------------------------------------------------------------
19 #ifndef OST_CONNECTOR_IMPL_HH
20 #define OST_CONNECTOR_IMPL_HH
21 
22 #include <boost/enable_shared_from_this.hpp>
23 
24 #include <ost/geom/geom.hh>
25 
30 
31 #include <ost/generic_property.hh>
32 
33 namespace ost { namespace mol { namespace impl {
34 
36  public boost::enable_shared_from_this<ConnectorImpl> {
37 public:
38  ConnectorImpl(const EntityImplPtr& e, const AtomImplPtr& first,
39  const AtomImplPtr& second, Real l, Real t, Real p, unsigned char bond_order);
41 
42  AtomImplPtr GetFirst() const {return first_.lock();}
43  AtomImplPtr GetSecond() const {return second_.lock();}
44 
45  geom::Vec3 GetPos() const;
47 
48  Real GetLength() const;
49  void SetLength(Real l) {len_=l;}
50 
51  // Tests whether this connector is connecting atoms a and b.
52  bool IsConnectorOf(const AtomImplPtr& a, const AtomImplPtr& b) const;
53 
54 
55 
56  // reverse order of atoms, does not affect angles!
57  void Switch();
58 
59  void Apply(EntityVisitor& v);
60 
61  geom::Vec3 GetDir() const {
62  return local_rot_*geom::Vec3(0, 0, 1);
63  }
64 
65  void SetDirAndLength(const geom::Vec3& dir);
66 
67  void SetDir(const geom::Vec3& dir);
68 
69  const geom::Mat3& GetLocalRot() const { return local_rot_; }
70 
71  void SetBondOrder(unsigned char bo) { bond_order_ = bo; }
72 
73  unsigned char GetBondOrder() const { return bond_order_; }
74 
75 private:
76  AtomImplW first_,second_;
77  Real len_;
78  unsigned char bond_order_;
79  // rotation matrix that brings a vector from the local coordinates of the
80  // first to the local coordinate system of the second atom.
81  geom::Mat3 local_rot_;
82 };
83 
84 }}} // ns
85 
86 #endif
Three dimensional vector class, using Real precision.
Definition: vec3.hh:48
base class for the implementation
EntityVisitor interface.
AtomImplPtr GetSecond() const
geom::Vec3 GetOriginalPos() const
geom::Vec3 GetPos() const
void SetDir(const geom::Vec3 &dir)
ConnectorImpl(const EntityImplPtr &e, const AtomImplPtr &first, const AtomImplPtr &second, Real l, Real t, Real p, unsigned char bond_order)
const geom::Mat3 & GetLocalRot() const
void SetBondOrder(unsigned char bo)
unsigned char GetBondOrder() const
void Apply(EntityVisitor &v)
bool IsConnectorOf(const AtomImplPtr &a, const AtomImplPtr &b) const
AtomImplPtr GetFirst() const
void SetDirAndLength(const geom::Vec3 &dir)
float Real
Definition: base.hh:44
boost::shared_ptr< AtomImpl > AtomImplPtr
Definition: atom_impl_fw.hh:33
boost::shared_ptr< EntityImpl > EntityImplPtr
boost::weak_ptr< AtomImpl > AtomImplW
Definition: atom_impl_fw.hh:40
Definition: base.dox:1