StepWiseRNA_RotamerGenerator_Wrapper.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 StepWiseRNA_RotamerGenerator_Wrapper.hh
/// @brief
/// @detailed
///
/// @author Rhiju Das
/// @author Parin Sripakdeevong


#ifndef INCLUDED_protocols_swa_rna_StepWiseRNA_RotamerGenerator_Wrapper_HH
#define INCLUDED_protocols_swa_rna_StepWiseRNA_RotamerGenerator_Wrapper_HH

#include <protocols/swa/rna/StepWiseRNA_Classes.hh>

#include <protocols/swa/rna/StepWiseRNA_RotamerGenerator.hh>  //Feb 09, 2012: Uncomment this line. Necessary for BOINC build? (R47296 by cmiles)

#include <protocols/swa/rna/StepWiseRNA_RotamerGenerator.fwd.hh>

#include <core/types.hh>
#include <core/id/TorsionID.fwd.hh>
#include <core/id/TorsionID.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/vector1.hh>
#include <utility/pointer/ReferenceCount.hh>

#include <string>
#include <map>



namespace protocols {
namespace swa {
namespace rna {

  class StepWiseRNA_RotamerGenerator_Wrapper: public utility::pointer::ReferenceCount {

  public:
    StepWiseRNA_RotamerGenerator_Wrapper(
                core::pose::Pose const & pose,
                utility::vector1< core::Size > const & moving_suite_list,
                bool const & sample_sugar_and_base1,
                bool const & sample_sugar_and_base2 );

    virtual ~StepWiseRNA_RotamerGenerator_Wrapper();

    bool has_another_rotamer() const;

    utility::vector1< Torsion_Info > get_next_rotamer();

    void set_sample_extra_rotamers( bool const & setting ){ sample_extra_rotamers_ = setting; }

    void set_fast( bool const & setting );

    void set_sample_chi_torsion( bool const & setting){ sample_chi_torsion_ = setting; }

    void set_include_syn_chi( bool const include_syn_chi) { include_syn_chi_ = include_syn_chi; }

    void set_force_syn_chi_res_list( utility::vector1< core::Size > const & setting){ force_syn_chi_res_list_ = setting; }

    void set_force_north_ribose_list( utility::vector1< core::Size > const & setting){ force_north_ribose_list_ = setting; }

    void set_force_south_ribose_list( utility::vector1< core::Size > const & setting){ force_south_ribose_list_ = setting; }

    void set_bin_size( core::Size const setting){ bin_size_=setting; }

    void set_extra_epsilon( bool const setting){ extra_epsilon_ =setting; }

    void set_extra_beta( bool const setting){ extra_beta_ =setting; }

    void set_extra_anti_chi( bool const setting){ extra_anti_chi_ =setting; }

    void set_extra_syn_chi( bool const setting){ extra_syn_chi_ =setting; }

    void set_exclude_alpha_beta_gamma_sampling(  bool const setting){ exclude_alpha_beta_gamma_sampling_ =setting; }

    void set_allow_syn_pyrimidine(  bool const setting){ allow_syn_pyrimidine_ =setting; }


    core::Size group_rotamer(core::Size const list_position);
    core::Size subgroup_rotamer(core::Size const list_position);

//    core::Size group_rotamer(core::Size const list_position) { return 1; }
//    core::Size subgroup_rotamer(core::Size const list_position) { return 1; }


    core::Size rotamer_generator_list_size(){ return rotamer_generator_list_.size(); }

    void
    initialize_rotamer_generator_list();

  private:

    StepWiseRNA_RotamerGeneratorOP const
    setup_rotamer_generator(core::Size const list_position);

    PuckerState
    Get_residue_pucker_state_internal( core::pose::Pose const & pose, Size list_position, std::string which_sugar, bool sample_sugar_pucker) const;


  private:
    core::pose::Pose const & pose_;
    utility::vector1< core::Size > const moving_suite_list_;
    bool const sample_sugar_and_base1_;
    bool const sample_sugar_and_base2_;
    bool sample_extra_rotamers_;
    bool fast_;
    bool verbose_;
    bool sample_chi_torsion_;
    bool include_syn_chi_;
    bool Is_prepend_;

    utility::vector1< core::Size > force_syn_chi_res_list_;
    utility::vector1< core::Size > force_north_ribose_list_;
    utility::vector1< core::Size > force_south_ribose_list_;

    core::Size bin_size_;
    bool extra_epsilon_;
    bool extra_beta_;
    bool extra_anti_chi_;
    bool extra_syn_chi_;
    bool exclude_alpha_beta_gamma_sampling_;
    bool allow_syn_pyrimidine_;
    utility::vector1< StepWiseRNA_RotamerGeneratorOP > rotamer_generator_list_;
  };

}
} //swa
} // protocols

#endif