HelixRestraint.h

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/**
 * \file IMP/atom/HelixRestraint.h
 * \brief Class to maintain helix shape (dihedrals + elastic network)
 *
 * Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPATOM_HELIX_RESTRAINT_H
#define IMPATOM_HELIX_RESTRAINT_H

#include <IMP/atom/atom_config.h>
#include <IMP/core/DistancePairScore.h>
#include <IMP/core/MultipleBinormalRestraint.h>
#include <IMP/Pointer.h>
#include <IMP/Restraint.h>
#include "angle_decorators.h"
#include "Atom.h"
#include "Residue.h"

IMPATOM_BEGIN_NAMESPACE

//! Restraint a set of residues to use ideal helix dihedrals and bonds
class IMPATOMEXPORT HelixRestraint : public Restraint {
  IMP::Vector<IMP::PointerMember<core::MultipleBinormalRestraint> > dihedral_rs_;
  IMP::PointerMember<core::HarmonicDistancePairScore> bond_ON_score_;
  ParticleIndexPairs bonds_ON_;
 public:
  HelixRestraint(Residues rs, bool ideal=true);

  //! Count bonds
  int get_number_of_bonds(){return bonds_ON_.size();}

  //! Count dihedrals
  int get_number_of_dihedrals(){return dihedral_rs_.size();}

  virtual double unprotected_evaluate(IMP::DerivativeAccumulator *accum)
      const override;
  virtual IMP::ModelObjectsTemp do_get_inputs() const override;
  IMP_OBJECT_METHODS(HelixRestraint);
};

IMPATOM_END_NAMESPACE

#endif /* IMPATOM_HELIX_RESTRAINT_H */