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staticLigandFragment.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_DOCKING_COMMON_STATICLIGANDFRAGMENT
#define BALL_DOCKING_COMMON_STATICLIGANDFRAGMENT
#ifndef BALL_MATH_MATRIX44_H
#include <BALL/MATHS/matrix44.h>
#endif
#ifndef BALL_KERNEL_ATOM_H
#include <BALL/KERNEL/atom.h>
#endif
namespace BALL
{
class BALL_EXPORT StaticLigandFragment
{
public:
class Connection;
int ID;
list<Atom*> atoms;
vector<Connection> connections;
Vector3 force;
Vector3 force_axis;
Vector3 center;
//void rotate(const Connection* rotation_bond, int degree, int static_fragment);
//void rotate(TMatrix4x4<float>& M, Vector3& origin, int static_fragment);
struct Connection
{
// /** the position of this connection within neighbor_connections */
//int ID;
Atom* atom;
Atom* neighbor_atom;
StaticLigandFragment* fragment; // the neighboring fragment
};
};
}
#endif // BALL_DOCKING_COMMON_STATICLIGANDFRAGMENT
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atom.h
BALL::Atom
Definition atom.h:90
BALL::StaticLigandFragment
Definition staticLigandFragment.h:19
BALL::StaticLigandFragment::ID
int ID
Definition staticLigandFragment.h:24
BALL::StaticLigandFragment::center
Vector3 center
Definition staticLigandFragment.h:38
BALL::StaticLigandFragment::atoms
list< Atom * > atoms
Definition staticLigandFragment.h:27
BALL::StaticLigandFragment::force_axis
Vector3 force_axis
Definition staticLigandFragment.h:35
BALL::StaticLigandFragment::connections
vector< Connection > connections
Definition staticLigandFragment.h:29
BALL::StaticLigandFragment::force
Vector3 force
Definition staticLigandFragment.h:32
matrix44.h
BALL
Definition constants.h:13
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084
BALL::StaticLigandFragment::Connection
Definition staticLigandFragment.h:48
BALL::StaticLigandFragment::Connection::fragment
StaticLigandFragment * fragment
Definition staticLigandFragment.h:58
BALL::StaticLigandFragment::Connection::atom
Atom * atom
Definition staticLigandFragment.h:53
BALL::StaticLigandFragment::Connection::neighbor_atom
Atom * neighbor_atom
Definition staticLigandFragment.h:56