CentroidRelaxMover.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.
// (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 CentroidRelaxMover.cc
/// @author Robin A Thottungal  (rathottungal@gmail.com)

// Unit Headers
#include <protocols/surface_docking/CentroidRelaxMover.hh>

// Package Headers

// Project headers
#include <core/pose/Pose.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/moves/MonteCarlo.fwd.hh>
#include <protocols/simple_moves/BackboneMover.hh>
#include <protocols/simple_moves/MinMover.hh>
#include <protocols/moves/MoverContainer.hh>
#include <protocols/moves/PyMolMover.hh>

#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <basic/Tracer.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/run.OptionKeys.gen.hh>

//Utility Headers
#include <utility/exit.hh>
#include <basic/prof.hh>
#include <basic/Tracer.hh>


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

static basic::Tracer TR("protocols.SurfaceDocking.CentroidRelaxMover");


namespace protocols {
namespace surface_docking {

using namespace core;
using namespace protocols::moves;

//constructor
CentroidRelaxMover::CentroidRelaxMover() : Mover(){
  // initilized here to avoid warning!
  nmoves_=2;
  temperature_=0.5;
  kT_=0.5;
  Mover::type( "CentroidRelaxMover");
  TR << "CentroidRelaxMover Constructor Called" << std::endl;
  setup_defaults();
  }

//destructor
CentroidRelaxMover::~CentroidRelaxMover() {}

void CentroidRelaxMover::setup_defaults(){
  TR << "Setting Defaults" << std::endl;
  // setting MoveMaps
  // Setting up default score function -->place to add modified score6 from
  // rosetta++
  score_low_res_ =
      scoring::ScoreFunctionFactory::
					create_score_function("RS_centroid.wts");//("cen_std.wts");
  smallmin_type_="linmin";
  shearmin_type_="dfpmin";
  benchmark_=false;
  setupMovers();
  init_from_options();
  }

void CentroidRelaxMover::init_from_options() {
  using namespace basic::options;
  using namespace basic::options::OptionKeys;
  benchmark_ = option[ OptionKeys::run::benchmark ]();

}

void CentroidRelaxMover::setupMovers(){
  // Setting Common Parameters for movers
  moveMapOP_=new core::kinematics::MoveMap;
  moveMapOP_->set_bb( true );
  Real tolerance=0.01;// for minimizer

  //Setting up smallTrialMover
  //Creating smallMove; temperature_ : explanation;
  //          nnmoves_ : number of residues to move(Robin thinks its a
  //          good idea to change this based on length of peptide !!!!
  smallmover_=new simple_moves::SmallMover(moveMapOP_,temperature_,nmoves_/2);
  smallmover_->angle_max(30); // max angle deviation.
  //Default Values copied from  MinMover.cc
  smallminmover_= new simple_moves::MinMover(moveMapOP_,
                      score_low_res_,smallmin_type_,tolerance,true,false,false);
        //smallsequenceMover_ =
  ///     new moves::SequenceMover(smallmover_,smallminmover_);
  smallsequenceMover_= new moves::SequenceMover;
  smallsequenceMover_->add_mover(smallmover_);
  smallsequenceMover_->add_mover(smallminmover_);

  //Setting up shearTrialMover
  //Creating smallMove; temperature_ : explanation;
  //nnmoves_ : number of residues to move
  shearmover_=new simple_moves::ShearMover(moveMapOP_,temperature_,nmoves_);
  shearmover_->angle_max(30);
  //Default Values copied from  MinMover.cc
  shearminmover_= new simple_moves::MinMover(moveMapOP_,score_low_res_,
                   shearmin_type_,tolerance,true,false,false);
  //shearsequenceMover_ =
        //new moves::SequenceMover(shearmover_,shearminmover_);
  shearsequenceMover_= new moves::SequenceMover;
  shearsequenceMover_->add_mover(shearmover_);
    shearsequenceMover_->add_mover(shearminmover_);

}


void CentroidRelaxMover::FinalizeMovers(pose::Pose & pose){
  TR << "Finalizing Movers" << std::endl;
  // To init the final part of min_trial_small & mini_trial_shear mover
  // Creating a global mc object that can be used by both
  // small_min_trial_mover() and shear_min_trial_mover()
  monteCarlo_ = new moves::MonteCarlo(pose,*score_low_res_,kT_);
  //smallTrialMover
  TR << "Finalizing small Movers" << std::endl;
  smallmonteCarlo_ = new moves::MonteCarlo(pose,*score_low_res_,kT_);
  small_trial_min_mover_ =
       new moves::TrialMover(smallsequenceMover_,monteCarlo_);
  //shearTrialMover
  TR << "Finalizing shear Movers" << std::endl;
  shearmonteCarlo_ = new moves::MonteCarlo(pose,*score_low_res_,kT_);
  shear_trial_min_mover_ =
             new moves::TrialMover(shearsequenceMover_,monteCarlo_);
  }

void CentroidRelaxMover::apply(pose::Pose & pose){
  FinalizeMovers(pose);
  TR << "Starting CentroidRelax" << std::endl;
  Size innerLoopCycle= pose.total_residue();
  Size outerLoopCycle=6;
  for ( Size outerLoop = 1; outerLoop <= outerLoopCycle; ++outerLoop ){
            TR << "OuterLoop Execution Number:"<< outerLoop << std::endl;
            monteCarlo_->recover_low(pose);
            shear_trial_min_mover_->apply(pose);
            for ( Size innerLoop = 1; innerLoop <=innerLoopCycle; ++innerLoop ){
                TR << "InnerLoop Execution Number:"<< innerLoop << std::endl;
                small_trial_min_mover_->apply(pose);
            }
  }
  monteCarlo_->show_counters();
  monteCarlo_->recover_low(pose);
}

void CentroidRelaxMover::set_nmoves( core::Size const nmoves_in ){
  nmoves_ = nmoves_in;
  }

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



} //surfaceDockingProtocol

} //protocol