RestrictToInterfaceOperation.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:
//
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/// @file   protocols/toolbox/task_operations/RestrictToInterfaceOperation.cc
/// @brief  TaskOperation class that finds an interface and leaves it mobile in the PackerTask
/// @author Steven Lewis smlewi@unc.edu

// Unit Headers
#include <protocols/toolbox/task_operations/RestrictToInterfaceOperation.hh>
#include <protocols/toolbox/task_operations/RestrictToInterfaceOperationCreator.hh>

// Project Headers
#include <core/pose/Pose.hh>

#include <core/pack/task/PackerTask.hh>
#include <core/pose/metrics/simple_calculators/InterfaceNeighborDefinitionCalculator.hh>
#include <core/pose/metrics/CalculatorFactory.hh>
// AUTO-REMOVED #include <basic/MetricValue.hh>

// Utility Headers
#include <core/types.hh>
#include <utility/vector1_bool.hh>
#include <basic/Tracer.hh>
#include <utility/string_util.hh>

// C++ Headers
#include <set>

#include <utility/vector1.hh>


using basic::Error;
using basic::Warning;
static basic::Tracer TR( "protocols.toolbox.TaskOperations.RestrictToInterfaceOperation" );

namespace protocols {
namespace toolbox {
namespace task_operations {

///@details this ctor assumes a pregenerated calculator - if you want a particular non-default cutoff distance
RestrictToInterfaceOperation::RestrictToInterfaceOperation( std::string const & calculator )
  : parent(), calculator_name_(calculator)
{
  //I suppose you could reasonably create this object BEFORE the calculator was generated/registered
//  if( !core::pose::metrics::CalculatorFactory::Instance().check_calculator_exists( calculator_name_ ) ){
//    utility_exit_with_message("In RestrictToInterfaceOperation, calculator " + calculator + " does not exist.");
//  }
}

///@brief this ctor will generate the calculator for you (may use defaults)
RestrictToInterfaceOperation::RestrictToInterfaceOperation( core::Size upper_chain, core::Size lower_chain )
  : parent(), calculator_name_("")
{
  make_calculator( upper_chain, lower_chain );
}

///@details private helper function to make calculator - runs in the ctor
void RestrictToInterfaceOperation::make_calculator( core::Size upper_chain, core::Size lower_chain ) {
  make_name( upper_chain, lower_chain );

  using namespace core::pose::metrics;
  if( CalculatorFactory::Instance().check_calculator_exists( calculator_name_ ) ){
    Warning() << "In RestrictToInterfaceOperation, calculator " << calculator_name_
              << " already exists, this is hopefully correct for your purposes" << std::endl;
  } else {
  using core::pose::metrics::simple_calculators::InterfaceNeighborDefinitionCalculator;
  CalculatorFactory::Instance().register_calculator( calculator_name_, new core::pose::metrics::simple_calculators::InterfaceNeighborDefinitionCalculator( upper_chain, lower_chain ) );
  }
}

///@details private helper function to name calculator- runs in the ctor
void RestrictToInterfaceOperation::make_name( core::Size upper_chain, core::Size lower_chain ) {
  calculator_name_ = "RTIO_interface_calculator_" + utility::to_string( upper_chain )
    + '_' + utility::to_string( lower_chain );
}

RestrictToInterfaceOperation::~RestrictToInterfaceOperation() {}

core::pack::task::operation::TaskOperationOP
RestrictToInterfaceOperationCreator::create_task_operation() const
{
  return new RestrictToInterfaceOperation;
}

///@details be warned if you use clone that you'll not get a new interface calculator
core::pack::task::operation::TaskOperationOP RestrictToInterfaceOperation::clone() const
{
  return new RestrictToInterfaceOperation( *this );
}

void
RestrictToInterfaceOperation::apply( core::pose::Pose const & pose, core::pack::task::PackerTask & task ) const
{
  //vector for filling packertask
  utility::vector1_bool repack(pose.total_residue(), false);

  run_calculator(pose, calculator_name_, "interface_residues", repack);

  task.restrict_to_residues(repack);
}

} //namespace protocols
} //namespace toolbox
} //namespace task_operations