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dihedral.hh
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1 //------------------------------------------------------------------------------
2 // This file is part of the OpenStructure project <www.openstructure.org>
3 //
4 // Copyright (C) 2008-2011 by the OpenStructure authors
5 //
6 // This library is free software; you can redistribute it and/or modify it under
7 // the terms of the GNU Lesser General Public License as published by the Free
8 // Software Foundation; either version 3.0 of the License, or (at your option)
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12 // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
13 // details.
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18 //------------------------------------------------------------------------------
19 #ifndef OST_BASE_DIHEDRAL_HH
20 #define OST_BASE_DIHEDRAL_HH
21 
22 #include <ost/mol/module_config.hh>
24 #include <ost/geom/vec3.hh>
25 
26 namespace ost { namespace mol { namespace impl {
27 
31 class Dihedral {
32 public:
35  Dihedral(const AtomImplPtr& atom1,
36  const AtomImplPtr& atom2,
37  const AtomImplPtr& atom3,
38  const AtomImplPtr& atom4);
41  Dihedral(const AtomImplList& atoms);
42 
44  Real GetAngleXCS() const;
45 
47  Real GetAngleICS() const;
48 
55  void SetAngleICS(Real angle, bool update_other);
56 
57  geom::Vec3 GetPos() const;
58  geom::Vec3 GetOriginalPos() const;
59 
60  bool IsAtomInvolved(const AtomImplPtr& atom);
61 
62  AtomImplPtr GetFirst() const;
63 
64  AtomImplPtr GetSecond() const;
65 
66  AtomImplPtr GetThird() const;
67 
68  AtomImplPtr GetFourth() const;
69 
70  bool Matches(const AtomImplPtr& a1, const AtomImplPtr& a2,
71  const AtomImplPtr& a3, const AtomImplPtr& a4) const;
72 
73 private:
74  AtomImplList atoms_;
75 };
76 
77 }}}
78 
79 #endif
Real GetAngleICS() const
get dihedral angle based on internal coordinate system
AtomImplPtr GetFirst() const
Real GetAngleXCS() const
get dihedral angle base on atom position
bool IsAtomInvolved(const AtomImplPtr &atom)
float Real
Definition: base.hh:44
geom::Vec3 GetOriginalPos() const
AtomImplPtr GetSecond() const
void SetAngleICS(Real angle, bool update_other)
set dihedral angle. Requires an intact internal coordinate system.
bool Matches(const AtomImplPtr &a1, const AtomImplPtr &a2, const AtomImplPtr &a3, const AtomImplPtr &a4) const
AtomImplPtr GetThird() const
boost::shared_ptr< AtomImpl > AtomImplPtr
Definition: atom_impl_fw.hh:33
geom::Vec3 GetPos() const
Three dimensional vector class, using Real precision.
Definition: vec3.hh:42
AtomImplPtr GetFourth() const
Low level dihedral implementation.
Definition: dihedral.hh:31
std::vector< AtomImplPtr > AtomImplList
Definition: atom_impl_fw.hh:38
Dihedral(const AtomImplPtr &atom1, const AtomImplPtr &atom2, const AtomImplPtr &atom3, const AtomImplPtr &atom4)
construct new dihedral as defined by the four consecutive atoms atom1 to atom4