SetTemperatureFactor.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/protein_interface_design/movers/SetTemperatureFactor.cc
/// @brief
/// @author Sarel Fleishman (sarelf@u.washington.edu), Jacob Corn (jecorn@u.washington.edu)

// Unit headers
#include <protocols/protein_interface_design/movers/SetTemperatureFactor.hh>
#include <protocols/protein_interface_design/movers/SetTemperatureFactorCreator.hh>

// Package headers
#include <core/pose/Pose.hh>
// AUTO-REMOVED #include <core/conformation/Conformation.hh>
#include <basic/Tracer.hh>
#include <utility/tag/Tag.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/moves/ResId.hh>
#include <core/pose/PDBInfo.hh>
#include <core/conformation/Residue.hh>
#include <protocols/filters/Filter.hh>

#include <utility/vector0.hh>
#include <utility/vector1.hh>

//Auto Headers
#include <core/kinematics/Jump.hh>

namespace protocols {
namespace protein_interface_design {
namespace movers {

using namespace std;
using namespace core::scoring;
using protocols::moves::ResId;

static basic::Tracer TR( "protocols.protein_interface_design.movers.SetTemperatureFactor" );

std::string
SetTemperatureFactorCreator::keyname() const
{
  return SetTemperatureFactorCreator::mover_name();
}

protocols::moves::MoverOP
SetTemperatureFactorCreator::create_mover() const {
  return new SetTemperatureFactor;
}

std::string
SetTemperatureFactorCreator::mover_name()
{
  return "SetTemperatureFactor";
}

SetTemperatureFactor::SetTemperatureFactor() :
  Mover( SetTemperatureFactorCreator::mover_name() ),
  filter_( NULL ),
  scaling_( 1.0 )
{
}


SetTemperatureFactor::~SetTemperatureFactor() {}

void
SetTemperatureFactor::apply( core::pose::Pose & pose )
{
  ResId * resid = dynamic_cast< ResId *>( filter_() );
  runtime_assert( resid );

  for( core::Size resi = 1; resi <= pose.total_residue(); ++resi ){
    resid->set_resid( resi );
    core::Real const filter_value( filter_->report_sm( pose ) );
    for( core::Size j = 1; j <= pose.residue( resi ).natoms(); ++j )
      pose.pdb_info()->temperature( resi, j, filter_value * scaling() );
  }
}

std::string
SetTemperatureFactor::get_name() const {
  return SetTemperatureFactorCreator::mover_name();
}

void
SetTemperatureFactor::parse_my_tag( TagPtr const tag, protocols::moves::DataMap &, protocols::filters::Filters_map const & filters, protocols::moves::Movers_map const &, core::pose::Pose const & )
{
  std::string const filter_name( tag->getOption<std::string>( "filter" ) );
  protocols::filters::Filters_map::const_iterator find_ap_filter( filters.find( filter_name));
  bool const ap_filter_found( find_ap_filter != filters.end() );
  runtime_assert( ap_filter_found );
  filter( find_ap_filter->second->clone() );
  scaling( tag->getOption< core::Real >( "scaling", 1.0 ) );
}

protocols::moves::MoverOP
SetTemperatureFactor::clone() const {
    return( protocols::moves::MoverOP( new SetTemperatureFactor( *this ) ));
}

void
SetTemperatureFactor::filter( protocols::filters::FilterOP filter )
{
  ResId * resid = dynamic_cast< ResId *>( filter() );
  if( !resid )
    utility_exit_with_message( "filter must be derived from ResId class for this to work." );
  filter_ = filter;
}

void
SetTemperatureFactor::scaling( core::Real const scaling ){
  scaling_ = scaling;
}

core::Real
SetTemperatureFactor::scaling() const{
  return scaling_;
}

} //movers
} //protein_interface_design
} //protocols