IgnoreSubsetConstraintSet.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file
/// @brief
/// @author James Thompson

#ifndef INCLUDED_protocols_comparative_modeling_IgnoreSubsetConstraintSet_hh
#define INCLUDED_protocols_comparative_modeling_IgnoreSubsetConstraintSet_hh

#include <protocols/comparative_modeling/IgnoreSubsetConstraintSet.fwd.hh>

#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/constraints/ConstraintSet.hh>
// AUTO-REMOVED #include <utility/vector1.hh>

// C++ headers
#include <set>
#include <string>

#include <utility/vector1.hh>



namespace protocols {
namespace comparative_modeling {

class IgnoreSubsetConstraintSet : public core::scoring::constraints::ConstraintSet {
  typedef core::scoring::constraints::ConstraintSetOP ConstraintSetOP;
public:
  //IgnoreSubsetConstraintSet( ConstraintSet const & other );

  IgnoreSubsetConstraintSet( IgnoreSubsetConstraintSet const &other );

  IgnoreSubsetConstraintSet(
    std::set< int > residues_to_ignore,
    ConstraintSet const & other
  );


  ConstraintSetOP clone() const {
    return new IgnoreSubsetConstraintSet( *this );
  }

  void
  residue_pair_energy(
     Residue const & rsd1,
     Residue const & rsd2,
     Pose const & pose,
     core::scoring::ScoreFunction const & scorefxn,
     core::scoring::EnergyMap & emap
  ) const;

  /// @brief Allow the parent class implementation to add the residue constraints
  /// for this residue to the res_data_cache if this residue is not being ignored.
  virtual
  void
  setup_for_minimizing_for_residue(
    core::conformation::Residue const & rsd,
    core::pose::Pose const & pose,
    core::scoring::ScoreFunction const & sfxn,
    core::kinematics::MinimizerMapBase const & minmap,
    core::scoring::ResSingleMinimizationData & res_data_cache
  ) const;


  /// @brief Allow the parent class implenetation to add the residue-pair constraints
  /// for this residue pair to the respair_data_cache if neither residues are being ignored.
  virtual
  void
  setup_for_minimizing_for_residue_pair(
    core::conformation::Residue const & rsd1,
    core::conformation::Residue const & rsd2,
    core::pose::Pose const & pose,
    core::scoring::ScoreFunction const & sfxn,
    core::kinematics::MinimizerMapBase const & minmap,
    core::scoring::ResSingleMinimizationData const & res1_data_cache,
    core::scoring::ResSingleMinimizationData const & res2_data_cache,
    core::scoring::ResPairMinimizationData & respair_data_cache
  ) const;

  /// @brief Returns true if we're supposed to ignore this sequence position,
  /// false otherwise.
  bool ignore( int const pos ) const;

  void ignore_residue( int const pos );

  std::set< int > ignore_list() const;


  ///
  bool
  residue_pair_constraint_exists( int const pos1, int const pos2 ) const
  {
    if ( ignore(pos1) || ignore(pos2) ) return false;
    return ConstraintSet::residue_pair_constraint_exists( pos1, pos2 );
  }

protected:

  /*void
  eval_atom_derivative_for_residue_pairs(
    core::id::AtomID const & atom_id,
    core::pose::Pose const & pose,
    core::scoring::ScoreFunction const &,
    core::scoring::EnergyMap const & weights,
    core::Vector & F1,
    core::Vector & F2
  ) const;*/

private:
  std::set< int > ignore_list_;
}; // class IgnoreSubsetConstraintSet

} // comparative_modeling
} // protocols

#endif