stage/include/ost/mol/coord_group.hh

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//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2011 by the OpenStructure authors
//
// This library is free software; you can redistribute it and/or modify it under
// the terms of the GNU Lesser General Public License as published by the Free
// Software Foundation; either version 3.0 of the License, or (at your option)
// any later version.
// This library is distributed in the hope that it will be useful, but WITHOUT
// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
// FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
// details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library; if not, write to the Free Software Foundation, Inc.,
// 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
//------------------------------------------------------------------------------
#ifndef OST_COORD_GROUP_HH
#define OST_COORD_GROUP_HH

/*
  Author: Ansgar Philippsen, Marco Biasini
*/

#include <vector>
#include <boost/shared_array.hpp>
#include "atom_handle.hh"
#include "coord_source.hh"

namespace geom {
  // we should really have fw headers...
  class Transform;
}

namespace ost { namespace mol {

class DLLEXPORT_OST_MOL CoordGroupHandle {
public:
  CoordGroupHandle();
  CoordGroupHandle(CoordSourcePtr source);

  EntityHandle GetEntity() const;

  //EntityGroupHandle ExtractFromTo(int start, int end, int step=1);
  //EntityGroupHandle ExtractEvery(int step, int start=0);

  uint GetAtomCount() const;

  uint GetFrameCount() const;

  float GetDelta() const;

  void SetDelta(float d);

  float GetStartTime() const;

  void SetStartTime(float t);

  void SetFramePositions(uint frame, const std::vector<geom::Vec3>& clist);

  geom::Vec3List GetFramePositions(uint frame);  
  
  void CopyFrame(uint frame);
  
  void Capture();

  void CaptureInto(int pos);

  void Capture(uint frame);
  
  //void AddFrame(const std::vector<geom::Vec3>& clist);
  void AddFrame(const geom::Vec3List& clist);
  void AddFrame(const geom::Vec3List& clist,const geom::Vec3& cell_size,const geom::Vec3& cell_angles);
  
  void AddFrames(const CoordGroupHandle& cg);
  void SetAtomPos(uint frame, AtomHandle atom, const geom::Vec3& pos);

  geom::Vec3 GetAtomPos(uint frame, AtomHandle atom) const;
  
  bool IsValid() const;

  operator bool() const;
  
  AtomHandleList GetAtomList() const;
  CoordFramePtr GetFrame(uint frame) const;
  CoordFrame GetFrame2(uint frame);
  
  CoordGroupHandle Filter(const EntityView& selected,int first=0,int last=-1,int stride=1) const;

  void ApplyTransform(const geom::Transform& tf);


private:
  void CheckValidity() const;
  CoordSourcePtr source_;
};

// factory method
// create with a reference set of atoms and zero frames
DLLEXPORT_OST_MOL CoordGroupHandle CreateCoordGroup(const AtomHandleList& atoms);

}} // ns

#endif

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