Dope.h

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/**
 *  \file IMP/score_functor/Dope.h
 *  \brief A Score on the distance between a pair of particles.
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 */

#ifndef IMPSCORE_FUNCTOR_DOPE_H
#define IMPSCORE_FUNCTOR_DOPE_H

#include <IMP/score_functor/score_functor_config.h>
#include "Score.h"
#include <IMP/file.h>
#include "Statistical.h"
#include <IMP/algebra/utility.h>
IMPSCOREFUNCTOR_BEGIN_NAMESPACE
#ifdef SWIG
class DopeType;
#else
//! The type of atoms for Dope.
typedef Key<6453462> DopeType;
IMP_VALUES(DopeType, DopeTypes);
#endif

//! Score pair of atoms based on DOPE.
/** See M.-y. Shen and A. Sali. Statistical potential for assessment and
    prediction of protein structures. Protein Science 15, 2507-2524, 2006.

    You need to use IMP::atom::add_dope_score_data() to add the requisite
    atom type data to the particles being scored.
*/
class Dope : public Statistical<DopeType, false, true> {
  typedef Statistical<DopeType, false, true> P;

 public:
  Dope(double threshold = std::numeric_limits<double>::max())
      : P(get_dope_type_key(), threshold, get_data_path("dope_score.lib")) {}
  Dope(double threshold, TextInput data_file)
      : P(get_dope_type_key(), threshold, data_file) {}
  static IntKey get_dope_type_key() {
    static const IntKey ik("dope atom type");
    return ik;
  }
};

IMPSCOREFUNCTOR_END_NAMESPACE

#endif /* IMPSCORE_FUNCTOR_DOPE_H */