observer.hh

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//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2020 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_MM_OBSERVER_HH
#define OST_MM_OBSERVER_HH
 
 
#include <boost/shared_ptr.hpp>
 
#include <ost/io/mol/io_profile.hh>
#include <ost/io/mol/pdb_writer.hh>
#include <ost/mol/entity_handle.hh>
#include <ost/mol/coord_frame.hh>
#include <ost/mol/coord_group.hh>
#include <ost/mol/mm/state_extractor.hh>
#include <ost/mol/mm/topology.hh>
#include <ost/mol/mm/modeller.hh>
#include <ost/stdint.hh>
 
namespace OpenMM{
  class Context; //hacky way of telling the Context is around.
                 //will be included in source file to avoid
                 //dependencies on external libraries
}
 
namespace ost { namespace mol{ namespace mm{
 
class Observer;
class TrajObserver;
class TrajWriter;
typedef boost::shared_ptr<Observer> ObserverPtr;
typedef boost::shared_ptr<TrajObserver> TrajObserverPtr;
typedef boost::shared_ptr<TrajWriter> TrajWriterPtr;
 
 
class Observer{
public:
 
  virtual void Notify() = 0;
 
  virtual void Init(boost::shared_ptr<OpenMM::Context> c,
                    TopologyPtr top,
                    ost::mol::EntityHandle& ent) = 0;
 
  virtual int Rhythm() = 0;
 
};
 
 
class TrajObserver : public Observer{
 
public:  
 
  TrajObserver(int rhythm): rhythm_(rhythm), registered_(false) { }
 
  void Init(boost::shared_ptr<OpenMM::Context> c, 
            TopologyPtr top,
            ost::mol::EntityHandle& ent);
 
  void Notify();
 
  int Rhythm() { return rhythm_; }
 
  CoordGroupHandle GetTraj() { return c_group_; }
 
private:
 
  ost::mol::CoordGroupHandle c_group_;
  boost::shared_ptr<OpenMM::Context> context_;
  int rhythm_;
  bool registered_;
};
 
class TrajWriter : public Observer{
 
//Note, that this code is highly redundant to the code in io/mol/dcd_io.hh!!!
 
public:
 
  TrajWriter(int rhythm, const String& pdb_filename, const String& dcd_filename)
            : rhythm_(rhythm), pdb_filename_(pdb_filename),
              dcd_filename_(dcd_filename), stream_(), registered_(false),
              frames_(0) { }
 
  void Init(boost::shared_ptr<OpenMM::Context> c, 
            TopologyPtr top,
            ost::mol::EntityHandle& ent);
 
  void Notify();
 
  int Rhythm() { return rhythm_; }
 
  void Finalize();
 
private:
 
  TrajWriter(const TrajWriter& writer) { } //output filestream is unique!
 
 
  boost::shared_ptr<OpenMM::Context> context_;
  int rhythm_;
  String pdb_filename_;
  String dcd_filename_;
  std::ofstream stream_;
  bool registered_;
  uint32_t frames_;
  std::vector<float> x;
  std::vector<float> y;
  std::vector<float> z;
};
 
 
}}}//ns
 
#endif