all_atom_potential.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_QA_ALL_ATOM_POTENTIAL_HH
#define OST_QA_ALL_ATOM_POTENTIAL_HH
/*
  Author: Marco Biasini
 */
 
#include <boost/shared_ptr.hpp> 
#include <ost/qa/module_config.hh>
#include <ost/qa/interaction_statistics.hh>


namespace ost { namespace qa {

class AllAtomPotential;
typedef boost::shared_ptr<AllAtomPotential> AllAtomPotentialPtr;

struct DLLEXPORT_OST_QA AllAtomPotentialOpts {

  AllAtomPotentialOpts();

  AllAtomPotentialOpts(float lower_cutoff, float upper_cutoff, 
                       float distance_bucket_size, int sequence_sep, 
                       float sigma=0.02);

 public: 
  float sigma;
  float lower_cutoff;
  float upper_cutoff;
  
  float distance_bucket_size;
  int sequence_sep;
  
  template <typename DS>
  void Serialize(DS& ds);
};



class DLLEXPORT_OST_QA AllAtomPotential {
public:
  static AllAtomPotentialPtr Create(const InteractionStatisticsPtr& s,
                                    const AllAtomPotentialOpts& o);
                                        
  static AllAtomPotentialPtr LoadFromFile(const String& filename);
  
  void SaveToFile(const String& filename);
  
  float GetTotalEnergy(mol::EntityView view);

  float GetEnergy(atom::ChemType type_a, atom::ChemType type_b, 
                  float distance)
  {
    return energies_.Get(type_a, type_b, distance);
  }
  float GetTotalEnergy(mol::EntityView view, mol::EntityView target_view);

  int GetEnergyCounts() const { return interaction_counts_; }

  void SetSequenceSeparation(int seq_sep);

  const AllAtomPotentialOpts& GetOptions() const { return options_; }
  template <typename DS>
  void Serialize(DS& ds);
public:
  void Fill(const InteractionStatisticsPtr& stats);
  
  typedef MultiClassifier<float, int, int, float> AllAtomEnergies;
private:
  AllAtomPotentialOpts   options_;  
  AllAtomEnergies        energies_;
  mol::EntityView        target_view_;
  int                    interaction_counts_;
}; 

}}

#endif