PointMutationCalculator.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 protocols/design_opt/PointMutationCalculator.hh
/// @author Chris King (chrisk1@uw.edu)

#ifndef INCLUDED_protocols_design_opt_PointMutationCalculator_hh
#define INCLUDED_protocols_design_opt_PointMutationCalculator_hh
#include <protocols/design_opt/PointMutationCalculator.fwd.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/chemical/AA.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <core/pack/task/TaskFactory.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/simple_moves/GreenPacker.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <utility/vector1.hh>

#ifdef PYROSETTA
  #include <protocols/filters/Filter.hh>
#endif


namespace protocols {
namespace design_opt{

class PointMutationCalculator : public utility::pointer::ReferenceCount
{
public:
  typedef core::pose::Pose Pose;
public:
  PointMutationCalculator();
  PointMutationCalculator(
    core::pack::task::TaskFactoryOP task_factory,
    core::scoring::ScoreFunctionOP scorefxn,
    protocols::moves::MoverOP relax_mover,
    utility::vector1< protocols::filters::FilterOP > filters,
    utility::vector1< std::string > sample_types,
    bool dump_pdb = false,
    bool rtmin = false,
    bool parallel = false,
    core::Real design_shell = -1.0,
    core::Real repack_shell = 8.0
  );
  PointMutationCalculator(
    core::pack::task::TaskFactoryOP task_factory,
    core::scoring::ScoreFunctionOP scorefxn,
    protocols::moves::MoverOP relax_mover,
    protocols::filters::FilterOP filter,
    std::string sample_type = "low",
    bool dump_pdb = false,
    bool rtmin = false,
    bool parallel = false,
    core::Real design_shell = -1.0,
    core::Real repack_shell = 8.0
  );
  virtual ~PointMutationCalculator();

  void mutate_and_relax(
    core::pose::Pose & pose,
    core::Size const & resi,
    core::chemical::AA const & target_aa
  );

  void mutate_and_relax(
    core::pose::Pose & pose,
    core::Size const & resi,
    core::chemical::AA const & target_aa,
    protocols::simple_moves::GreenPackerOP green_packer
  );

  void eval_filters(
    core::pose::Pose & pose,
    bool & filter_pass,
    utility::vector1< core::Real > & vals
  );

  void calc_point_mut_filters( Pose const & start_pose,
      utility::vector1< std::pair< core::Size, utility::vector1< std::pair< core::chemical::AA, utility::vector1< core::Real > > > > > & seqpos_aa_vals_vec );
  void calc_point_mut_filters( Pose const & start_pose,
      utility::vector1< std::pair< core::Size, utility::vector1< std::pair< core::chemical::AA, core::Real > > > > & seqpos_aa_val_vec );
  protocols::design_opt::PointMutationCalculatorOP clone() const;

  core::pack::task::TaskFactoryOP task_factory() const;
  void task_factory( core::pack::task::TaskFactoryOP task_factory );
  core::scoring::ScoreFunctionOP scorefxn() const;
  void scorefxn( core::scoring::ScoreFunctionOP scorefxn );
  utility::vector1< protocols::filters::FilterOP > filters() const;
  void filters( utility::vector1< protocols::filters::FilterOP > filters );
  protocols::moves::MoverOP relax_mover() const;
  void relax_mover( protocols::moves::MoverOP relax_mover );
  bool dump_pdb() const;
  void dump_pdb( bool const dump_pdb );
  utility::vector1< std::string > sample_types() const;
  void sample_types( utility::vector1< std::string > const sample_types );
  void rtmin( bool const r );
  bool rtmin() const;
  void parallel( bool const r );
  bool parallel() const;
  void set_design_shell( core::Real dz_shell );
  void set_repack_shell( core::Real rp_shell );

private:
  core::pack::task::TaskFactoryOP task_factory_;
  core::scoring::ScoreFunctionOP scorefxn_;
  utility::vector1< protocols::filters::FilterOP > filters_;
  protocols::moves::MoverOP relax_mover_;
  utility::vector1< std::string > sample_types_;
  bool dump_pdb_;
  bool rtmin_; //dflt false; should we rtmin after repack?
  bool parallel_; //parallelize calculator with MPI?
  core::Real design_shell_; // dflt -1 which does not mutate the neighbors
  core::Real repack_shell_;
};


} // design_opt
} // protocols


#endif /*INCLUDED_protocols_design_opt_PointMutationCalculator_HH*/