solis_torsion_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_SOLIS_TORSION_POTENTIAL_HH
#define OST_QA_SOLIS_TORSION_POTENTIAL_HH
/*


  Author: Marco Biasini, Pascal Benkert
 */
#include <ost/qa/solis_torsion_statistics.hh>
#include <boost/shared_ptr.hpp>
#include <vector>
#include <boost/scoped_ptr.hpp>

namespace ost { namespace qa {

typedef std::vector<AminoAcidSet> AminoAcidAlphabet;

struct DLLEXPORT_OST_QA TorsionPotentialOptsSolis {
  TorsionPotentialOptsSolis();

  int                 angular_bucket_size;
  AminoAcidAlphabet   outer_alphabet;
  AminoAcidAlphabet   inner_alphabet;
  Real              sigma;
  template <typename DS>
  void Serialize(DS& ds);
};

class TorsionPotentialSolis;
typedef boost::shared_ptr<TorsionPotentialSolis> TorsionPotentialSolisPtr;

class DLLEXPORT_OST_QA TorsionPotentialSolis {
public:
  static TorsionPotentialSolisPtr Create(TorsionStatisticsSolisPtr statistics,
                                    const TorsionPotentialOptsSolis& opts);
  static TorsionPotentialSolisPtr LoadFromFile(const String& path);

  Real GetTotalEnergy(mol::EntityHandle entity);
  
  Real GetTotalEnergy(mol::EntityView view);

  int GetEnergyCounts() const;

  void SaveToFile(const String& path);  
  
  template <typename DS>
  void Serialize(DS& ds);
  

public:
  typedef MultiClassifier<float, int, int,
                          int, Real, Real> TorsionEnergies;
private:
  void FillAll(const TorsionStatisticsSolisPtr& stat);
  
  void FillPhiPsi(const TorsionStatisticsSolisPtr& stat, int phi, int psi, 
                  uint32_t total);
  TorsionPotentialOptsSolis               options_;
  TorsionEnergies                    energies_;  
  int                                num_torsions_;
};


}}

#endif