/usr/include/BALL/DOCKING/COMMON/staticLigandFragment.h is in libball1.4-dev 1.4.3~beta1-3.
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// 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;
/** the position of this fragment within ligand_fragments_ */
int ID;
/** all atoms of this ligand fragment */
list<Atom*> atoms;
vector<Connection> connections;
/** the overall force of the entire fragment */
Vector3 force;
/** direction of the fragment force; i.e. the sum of the absolute values of the atom forces */
Vector3 force_axis;
/** the geometrical center of the ligand fragment */
Vector3 center;
/** rotates the current and all connected ligand fragments (except static_fragment) around given axis (--> bond between two fragments) */
//void rotate(const Connection* rotation_bond, int degree, int static_fragment);
/** rotates the current and all connected ligand fragments (except static_fragment) according to a given transformation matrix */
//void rotate(TMatrix4x4<float>& M, Vector3& origin, int static_fragment);
/** A Connection represent a single rotatable bond which connects two StaticLigandFragments */
struct Connection
{
// /** the position of this connection within neighbor_connections */
//int ID;
/** atom of *this* fragment that is part of this intra-fragment bond */
Atom* atom;
/** atom of the neighbor fragment that is part of this intra-fragment bond */
Atom* neighbor_atom;
StaticLigandFragment* fragment; // the neighboring fragment
};
};
}
#endif // BALL_DOCKING_COMMON_STATICLIGANDFRAGMENT
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