GraftOneCDRLoop.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.
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// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file protocols/antibody2/GraftOneCDRLoop.hh
/// @brief grafts a cdr onto the template of an antibody framework
/// @detailed
/// @author Jianqing Xu (xubest@gmail.com)


#ifndef INCLUDED_protocols_antibody2_GraftOneCDRLoop_hh
#define INCLUDED_protocols_antibody2_GraftOneCDRLoop_hh

#include <protocols/antibody2/GraftOneCDRLoop.fwd.hh>

#include <protocols/moves/Mover.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/ScoreFunction.fwd.hh>  
#include <protocols/antibody2/AntibodyInfo.hh>
#include <protocols/antibody2/Ab_TemplateInfo.fwd.hh>

namespace protocols {
namespace antibody2 {

/// @brief Grafts only one CDR onto a framework
class GraftOneCDRLoop : public protocols::moves::Mover {
public:
    // default constructor
    GraftOneCDRLoop();

    // constructor with arguments        
    GraftOneCDRLoop(AntibodyCDRNameEnum const & cdr_name,
              AntibodyInfoOP antibody_info,
                             Ab_TemplateInfoOP ab_t_info);

        
    ~GraftOneCDRLoop();
    
    virtual void apply( core::pose::Pose & pose_in );
    
    virtual std::string get_name() const;
    
    
    /// @brief enable benchmark mode
    inline void enable_benchmark_mode( bool setting ) {
      benchmark_ = setting;
    }
    
    ///@brief users can pass their own scorefunction for packing after grafting
    void set_scorefxn(core::scoring::ScoreFunctionOP scorefxn){
      scorefxn_ = scorefxn;
    }
    
    ///@brief R2 just graft R2 by copying some stem residues, and remove H3 to do
    ///       H3 loop modeling later. But the terminal has been changed by this
    ///       grafting. Therefore, in R3, an option for not copying h3 stem is
    ///       provided.
    void h3_stem_off( bool setting ){
      h3_stem_not_graft_ = setting;
    }
  
    void set_flank_size(double setting){
      flank_size_=setting;
    }
    
        ///@brief copy ctor
      GraftOneCDRLoop( GraftOneCDRLoop const & rhs );

      ///@brief assignment operator
      GraftOneCDRLoop & operator=( GraftOneCDRLoop const & rhs );
  

private:
    void set_default();
    void init();
    void finalize_setup();
    void initForEqualOperatorAndCopyConstructor(GraftOneCDRLoop & lhs, GraftOneCDRLoop const & rhs);
    
    
private:
    
    // Limits of query loop
        core::Size flank_size_;
    core::Size stem_copy_size_;
        
    AntibodyCDRNameEnum cdr_name_;
    AntibodyInfoOP ab_info_;
    Ab_TemplateInfoOP ab_t_info_;
    
    bool benchmark_;
    bool h3_stem_not_graft_;

    core::scoring::ScoreFunctionCOP scorefxn_;


}; // class GraftOneCDRLoop





} // antibody2
} // protocols








#endif