OopRandomPuckMover.cc

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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) 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
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/// @file protocols/simple_moves/oop/OopRandomPuckMover.cc
/// @brief OopRandomPuckMover methods implemented
/// @author Kevin Drew, kdrew@nyu.edu

// Unit Headers
#include <protocols/simple_moves/oop/OopRandomPuckMover.fwd.hh>
#include <protocols/simple_moves/oop/OopRandomPuckMover.hh>
#include <protocols/simple_moves/oop/OopPuckMover.hh>
#include <protocols/simple_moves/chiral/ChiralMover.hh>
// Package Headers

// Project Headers
#include <core/scoring/constraints/ConstraintSet.hh>
#include <core/scoring/constraints/AtomPairConstraint.hh>
#include <core/chemical/ResidueConnection.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/ResidueType.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/chemical/VariantType.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/Conformation.hh>
#include <core/conformation/util.hh>
#include <core/pose/Pose.hh>
#include <core/id/AtomID.hh>
// Random number generator
#include <numeric/random/random.hh>
// Utility Headers
#include <numeric/xyz.functions.hh>
#include <basic/Tracer.hh>
#include <basic/basic.hh>
#include <core/types.hh>

// C++ Headers

using basic::T;
using basic::Error;
using basic::Warning;

static numeric::random::RandomGenerator RG(956733);
static basic::Tracer TR( "protocols.simple_moves.oop.OopRandomPuckMover" );


using namespace core;
using namespace conformation;
using namespace chemical;
using namespace core::id;
using namespace protocols;
using namespace protocols::moves;
using namespace protocols::simple_moves;
using namespace protocols::simple_moves::chiral;

namespace protocols {
namespace simple_moves {
namespace oop {

///@details
void OopRandomPuckMover::apply( core::pose::Pose & pose ){
  
  TR<< "in OopRandomPuckMover::apply" << std::endl;
  //kdrew: for all positions in oop_seq_positions_, input assertion check
  for(Size i = 1; i <= oop_seq_positions_.size(); i++)
  {
    Size oop_pre_pos = oop_seq_positions_[i];
    Size oop_post_pos = oop_pre_pos+1;                   
    TR<< "oop_pre_pos:" << oop_pre_pos << " oop_post_pos:" << oop_post_pos << std::endl;

    runtime_assert ( pose.residue(oop_pre_pos).has_variant_type(chemical::OOP_PRE) == 1) ;
    runtime_assert ( pose.residue(oop_post_pos).has_variant_type(chemical::OOP_POST) == 1) ;

    //kdrew: an oop pre position cannot be last position
    runtime_assert ( oop_pre_pos != pose.total_residue() );
    //kdrew: an oop post position cannot be first position
    runtime_assert ( oop_post_pos != 1 );

  }//for

  //kdrew: randomly choose position from oop_seq_positions
  core::Size random_pos = oop_seq_positions_[int(RG.uniform()*oop_seq_positions_.size())+1];

  //kdrew: randomly choose conformation up, down or small angle move
  std::string random_pucker = available_moves_[int(RG.uniform()*available_moves_.size())+1];

  runtime_assert ( random_pucker == "OOP_PUCK_PLUS" || random_pucker == "OOP_PUCK_MINUS" );
  TR << random_pucker <<std::endl;

  oop::OopMoverOP oop_mover; 
  ResidueType restype = pose.residue_type( random_pos );

  //kdrew: determine which mover should be used, use D puck movers for chiral D oops
  if ( random_pucker == "OOP_PUCK_PLUS" ) 
  {
    if ( is_d_chiral( restype ) )
    {
      oop_mover = new oop::OopDPuckPlusMover( random_pos ) ;
    }
    else
    {
      oop_mover = new oop::OopPuckPlusMover( random_pos ) ;
    }
  }
  else if (random_pucker == "OOP_PUCK_MINUS" )
  {
    if ( is_d_chiral ( restype ) )
    {
      oop_mover = new oop::OopDPuckMinusMover( random_pos ) ;
    }
    else
    {
      oop_mover = new oop::OopPuckMinusMover( random_pos ) ;
    }
  }

  oop_mover->apply( pose );


}//apply

std::string
OopRandomPuckMover::get_name() const {
  return "OopRandomPuckMover";
}

///@brief
OopRandomPuckMover::OopRandomPuckMover(
) : Mover()
{
  Mover::type( "OopRandomPuckMover" );
}

OopRandomPuckMover::OopRandomPuckMover( 
    utility::vector1< core::Size > oop_seq_positions
  ): Mover(), oop_seq_positions_(oop_seq_positions)
{
  Mover::type( "OopRandomPuckMover" );

  available_moves_.push_back("OOP_PUCK_PLUS");  
  available_moves_.push_back("OOP_PUCK_MINUS"); 
}

OopRandomPuckMover::~OopRandomPuckMover(){}

}//oop
}//simple_moves
}//protocols