protein_ligand_score.h

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/**
 *  \file IMP/atom/protein_ligand_score.h
 *  \brief Functions to score protein-ligand interactions
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPATOM_PROTEIN_LIGAND_SCORE_H
#define IMPATOM_PROTEIN_LIGAND_SCORE_H

#include <IMP/atom/atom_config.h>
#include "Hierarchy.h"
#include <IMP/core/StatisticalPairScore.h>
#include <IMP/Model.h>
#include <IMP/Particle.h>
#include <IMP/Restraint.h>
#include <IMP/PairScore.h>
#include <IMP/container/PairsRestraint.h>
#include <IMP/algebra/Vector3D.h>
#include <IMP/file.h>
#include <limits>

IMPATOM_BEGIN_NAMESPACE

/** \name Protein-ligand scoring
    \anchor protein_ligand

    \imp provides a statistical scoring function for scoring
    protein-ligand complexes. See the
    [Ligand Score application](@ref impligand_score) for more information.
    @{
 */
class ProteinLigandRestraint;

#ifndef SWIG
/** The marker to identify the atom types.*/
typedef Key<783462> ProteinLigandType;
IMP_VALUES(ProteinLigandType, ProteinLigandTypes);
#else
class ProteinLigandType;
#endif

/** add_protein_ligand_score_data() must be called on the molecules
    containing the atoms before the PairScore is used in order
    to properly initialize the particles.

    The default library to use is \c protein_ligand_rank_score.lib.
    \imp also provides \c protein_ligand_pose_score.lib which can be
    found at IMP::atom::get_data_path("protein_ligand_pose_score.lib").
*/
class IMPATOMEXPORT ProteinLigandAtomPairScore
    : public core::StatisticalPairScore<ProteinLigandType, true, false> {
  friend class ProteinLigandRestraint;
  typedef core::StatisticalPairScore<ProteinLigandType, true, false> P;
  double threshold_;

 public:
  ProteinLigandAtomPairScore(double threshold =
                                 std::numeric_limits<double>::max());
  ProteinLigandAtomPairScore(double threshold, TextInput data_file);
  double get_maximum_distance() const { return threshold_; }
};

IMP_OBJECTS(ProteinLigandAtomPairScore, ProteinLigandAtomPairScores);

//! Score a pair of molecules.
/** \see ProteinLigandAtomPairScore for simply scoring the atom pairs.
 */
class IMPATOMEXPORT ProteinLigandRestraint : public container::PairsRestraint {
  void initialize(Hierarchy protein, Hierarchy ligand);

 public:
  ProteinLigandRestraint(Hierarchy protein, Hierarchy ligand,
                         double threshold = std::numeric_limits<double>::max());
  ProteinLigandRestraint(Hierarchy protein, Hierarchy ligand, double threshold,
                         TextInput data_file);
};

IMP_OBJECTS(ProteinLigandRestraint, ProteinLigandRestraints);

/** Add the data needed to use ProteinLigandAtomPairScore with the passed
    Hierarchy.*/
IMPATOMEXPORT void add_protein_ligand_score_data(Hierarchy h);

/** @} */
IMPATOM_END_NAMESPACE

#endif /* IMPATOM_PROTEIN_LIGAND_SCORE_H */