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RestraintEvaluatorFromFile.h

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/**
 *  \file RestraintEvaluatorFromFile.h   \brief A restraint evaluataor.
 *
 *  Copyright 2007-2010 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPDOMINO_RESTRAINT_EVALUATOR_FROM_FILE_H
#define IMPDOMINO_RESTRAINT_EVALUATOR_FROM_FILE_H

#include "domino_config.h"
#include "DiscreteSampler.h"
#include <IMP/domino/RestraintEvaluatorI.h>
#include <IMP/base_types.h>
#include <vector>
#include <sstream>
#include <algorithm>
#include <boost/algorithm/string.hpp>
#include <boost/algorithm/string/split.hpp>
IMPDOMINO_BEGIN_NAMESPACE

IMPDOMINOEXPORT void write_combinations(const std::string &filename,
                       const Combinations *combs,Particles &ps);
//! Read a file containing values of a restraint
/**
/param[in] filename the name of the restraint file
/param[out] combs to contain all of the combinations
/param[out] ps the particles the restraint work on. Notice that the particles
               should be sorted by their name.
/note The format of the combinations file is:
A|B| (the header line, contains the names of the particles)
0|0|0.3 (data line: For A in state 0, B in state 0, the restraint score is 0.3)
0|1|1.6
1|0|2.9
1|1|3.1
 */
IMPDOMINOEXPORT void read_combinations(const std::string &filename,
                                       Combinations *combs,const Particles &ps);
//! A read restraint values from precalculated files
/**
 */
class IMPDOMINOEXPORT RestraintEvaluatorFromFile : public RestraintEvaluatorI
{
public:
  //! Constructor
  //RestraintEvaluatorFromFile(){}
  //~RestraintEvaluatorFromFile(){}
  //! Add link between a restraint and its precalculated scores
  /**\param [in] r A restraint
     \param [in] filename The restraint scores filename
   */
  void set_restraint_file(Restraint *r,char *filename);
  std::string get_restraint_file(Restraint *r) const;
 //! Score restraint with combinations of states
  /** \param [in] comb_states the combination of states
      \param [in] r the restraint to score
      \param [in] ps the particles that scored by the restraint
      \param[out] comb_values the restraint values for the combiations
   */
  void calc_scores(const Combinations &comb_states,
                   CombinationValues &comb_values,Restraint *r,
                   const Particles &ps);

  void show(std::ostream& out = std::cout) const{
    out<<"RestraintEvaluatorFromFile"<<std::endl;
  }
protected:
  //TODO - this function should be changed once we will have the
  //new kernel functionalities.
 void update_score_states(IMP::Particles &ps);
 std::map<Restraint*,std::string> restraint_data_;
};

IMPDOMINO_END_NAMESPACE

#endif /* IMPDOMINO_RESTRAINT_EVALUATOR_FROM_FILE_H */

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