SymSidechainMinMover.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
/// @brief
/// @author Sid Chaudhury (Carbon copy by Ingemar André)

// Unit headers
#include <protocols/symmetric_docking/SymSidechainMinMover.hh>

// Project headers
#include <protocols/scoring/Interface.hh>

#include <core/types.hh>

#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/TaskFactory.hh>

#include <core/pose/Pose.hh>
#include <core/kinematics/MoveMap.hh>
// AUTO-REMOVED #include <core/kinematics/FoldTree.hh>
// AUTO-REMOVED #include <basic/options/option.hh>
// AUTO-REMOVED #include <basic/options/keys/docking.OptionKeys.gen.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/pose/symmetry/util.hh>
// AUTO-REMOVED #include <core/conformation/symmetry/util.hh>

#include <protocols/moves/Mover.hh>
#include <protocols/simple_moves/symmetry/SymMinMover.hh>

// Utility Headers
#include <basic/Tracer.hh>

#include <utility/vector1.hh>


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

static basic::Tracer TR("protocols.docking.SymSidechainMinMover");

namespace protocols {
namespace symmetric_docking {

//default constructor
SymSidechainMinMover::SymSidechainMinMover() : moves::Mover()
{
  Mover::type( "SymSidechainMin" );
  update_movemap_ = true;
  set_default_options();
}

//construtor with arguments
SymSidechainMinMover::SymSidechainMinMover( core::scoring::ScoreFunctionCOP scorefxn_in) : moves::Mover(), scorefxn_(scorefxn_in)
{
  Mover::type( "SymSidechainMin" );
  set_default_options();
}

//construtor with arguments
SymSidechainMinMover::SymSidechainMinMover(
  core::scoring::ScoreFunctionCOP scorefxn_in,
  core::kinematics::MoveMapOP movemap_in
) : moves::Mover(), scorefxn_(scorefxn_in), movemap_(movemap_in), update_movemap_(false)
{
  Mover::type( "SymSidechainMin" );
  set_default_options();
}

//constructor with arguments
SymSidechainMinMover::SymSidechainMinMover(
  core::scoring::ScoreFunctionCOP scorefxn_in,
  core::pack::task::PackerTaskOP task_in) : moves::Mover(), scorefxn_(scorefxn_in), task_(task_in), update_movemap_(true)
{
  Mover::type( "SymSidechainMin" );
  set_default_options();
}

//constructor with arguments
SymSidechainMinMover::SymSidechainMinMover(
  core::scoring::ScoreFunctionCOP scorefxn_in,
  core::pack::task::TaskFactoryOP tf_in) : moves::Mover(), scorefxn_(scorefxn_in), tf_(tf_in), update_movemap_(true)
{
  Mover::type( "SymSidechainMin" );
  set_default_options();
}

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

void SymSidechainMinMover::set_minmover( protocols::simple_moves::MinMoverOP minmover_in ){ minmover_ = minmover_in; }

//default options setup for SymSidechainMinMover
void SymSidechainMinMover::set_default_options()
{
  if(update_movemap_){
    movemap_ = new core::kinematics::MoveMap();
    movemap_->set_chi( true );
    }
  scorefxn_ = core::scoring::ScoreFunctionFactory::create_score_function("standard");
  minmover_ = new simple_moves::symmetry::SymMinMover(movemap_, scorefxn_, "dfpmin_armijo_nonmonotone", 0.01, true/*nblist*/, false/*deriv_check*/  );
}

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

//SymSidechainMinMover updates the movemap based on a packer task
void SymSidechainMinMover::update_movemap( core::pose::Pose & pose)
{
  movemap_->set_chi( true );
  if (tf_) task_ = tf_->create_task_and_apply_taskoperations( pose );
  if (task_){
    for(Size i = 1; i <= pose.total_residue(); i++){
      if (!task_->nonconst_residue_task(i).being_packed()) movemap_->set_chi(i, false);
      }
    }
}

//SymSidechainMinMover apply function
void SymSidechainMinMover::apply( core::pose::Pose & pose )
{
  //runtime_assert(pose.is_fullatom());
  if(update_movemap_) update_movemap( pose );
  core::pose::symmetry::make_symmetric_movemap(pose, *movemap_);
  minmover_->apply( pose );
}

//constructor
SymInterfaceSidechainMinMover::SymInterfaceSidechainMinMover() : SymSidechainMinMover(), interface_dist_(8.0)
{
      Mover::type( "SymInterfaceSidechainMinMover" );
      set_default_options();
}

SymInterfaceSidechainMinMover::SymInterfaceSidechainMinMover(
    core::scoring::ScoreFunctionCOP scorefxn_in,
    core::Real interface_dist_in
  ) : SymSidechainMinMover(scorefxn_in), interface_dist_(interface_dist_in)
{
    Mover::type( "SymInterfaceSidechainMin" );
    set_default_options();
}

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

void SymInterfaceSidechainMinMover::set_interface_dist( core::Real interface_dist_in)
{
    interface_dist_ = interface_dist_in;
    interface_->distance(interface_dist_);
}

//default options setup for SymInterfaceSidechainMinMover
void
SymInterfaceSidechainMinMover::set_default_options()
{
  interface_ = new protocols::scoring::Interface( 1 );

}

//apply function for SymInterfaceSidechainMinMover
void
SymInterfaceSidechainMinMover::apply( core::pose::Pose & pose )
{
  //reset movemap
  movemap_->set_bb(false);
  movemap_->set_jump(false);
  movemap_->set_chi(false);

  core::pose::symmetry::make_symmetric_movemap(pose, *movemap_);

  //calculate interface
  interface_->calculate( pose );

  minmover_->apply(pose);

}

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

} // docking
} // protocols