BALL
1.5.0
include
BALL
DOCKING
COMMON
staticLigandFragment.h
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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#ifndef BALL_DOCKING_COMMON_STATICLIGANDFRAGMENT
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#define BALL_DOCKING_COMMON_STATICLIGANDFRAGMENT
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#ifndef BALL_MATH_MATRIX44_H
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#include <
BALL/MATHS/matrix44.h
>
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#endif
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#ifndef BALL_KERNEL_ATOM_H
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#include <
BALL/KERNEL/atom.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
StaticLigandFragment
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{
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public
:
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class
Connection
;
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int
ID
;
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list<Atom*>
atoms
;
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vector<Connection>
connections
;
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Vector3
force
;
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Vector3
force_axis
;
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Vector3
center
;
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//void rotate(const Connection* rotation_bond, int degree, int static_fragment);
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//void rotate(TMatrix4x4<float>& M, Vector3& origin, int static_fragment);
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struct
Connection
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{
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// /** the position of this connection within neighbor_connections */
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//int ID;
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Atom
*
atom
;
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Atom
*
neighbor_atom
;
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StaticLigandFragment
*
fragment
;
// the neighboring fragment
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};
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};
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}
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#endif // BALL_DOCKING_COMMON_STATICLIGANDFRAGMENT
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::StaticLigandFragment::center
Vector3 center
Definition:
staticLigandFragment.h:38
BALL::StaticLigandFragment::force
Vector3 force
Definition:
staticLigandFragment.h:32
BALL::StaticLigandFragment
Definition:
staticLigandFragment.h:19
BALL::Atom
Definition:
atom.h:90
BALL::StaticLigandFragment::force_axis
Vector3 force_axis
Definition:
staticLigandFragment.h:35
BALL::StaticLigandFragment::Connection::atom
Atom * atom
Definition:
staticLigandFragment.h:53
BALL::StaticLigandFragment::Connection::fragment
StaticLigandFragment * fragment
Definition:
staticLigandFragment.h:58
BALL
Definition:
constants.h:13
BALL::StaticLigandFragment::ID
int ID
Definition:
staticLigandFragment.h:21
BALL::TVector3< float >
BALL::StaticLigandFragment::connections
vector< Connection > connections
Definition:
staticLigandFragment.h:29
atom.h
BALL::StaticLigandFragment::Connection
Definition:
staticLigandFragment.h:48
matrix44.h
BALL::StaticLigandFragment::atoms
list< Atom * > atoms
Definition:
staticLigandFragment.h:27
BALL::StaticLigandFragment::Connection::neighbor_atom
Atom * neighbor_atom
Definition:
staticLigandFragment.h:56
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