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