UnconstrainedTorsionsMover.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/ligand_docking/UnconstrainedTorsionsMover.cc
///
/// @brief
/// @author Ian W. Davis


#include <protocols/ligand_docking/UnconstrainedTorsionsMover.hh>
#include <protocols/ligand_docking/ResidueTorsionRestraints.hh>
#include <protocols/ligand_docking/MinimizeLigand.hh>

// AUTO-REMOVED #include <core/pose/Pose.hh>

// Boost Headers
#include <boost/foreach.hpp>

#include <utility/vector1.hh>

#define foreach BOOST_FOREACH

namespace protocols {
namespace ligand_docking {


UnconstrainedTorsionsMover::UnconstrainedTorsionsMover(
  protocols::moves::MoverOP child_mover,
  Restraints restraints
):
  Mover(),
  child_mover_(child_mover),
  restraints_(restraints)
{
}

UnconstrainedTorsionsMover::UnconstrainedTorsionsMover(
  protocols::moves::MoverOP child_mover,
  std::set<ResidueTorsionRestraintsOP> restraints
):
  Mover(),
  child_mover_(child_mover)
{
  foreach(ResidueTorsionRestraintsOP restraint, restraints){
    restraints_.push_back(restraint);
  }
}

UnconstrainedTorsionsMover::UnconstrainedTorsionsMover(
  protocols::moves::MoverOP child_mover,
  MinimizeLigandOPs minimize_ligands
):
  Mover(),
  child_mover_(child_mover)
{
  foreach(MinimizeLigandOP minimize_ligand, minimize_ligands){
    restraints_.insert( restraints_.end(), minimize_ligand->begin(), minimize_ligand->end() );
  }
}

void UnconstrainedTorsionsMover::apply( core::pose::Pose & pose )
{
  foreach(ResidueTorsionRestraintsOP restraint, restraints_){
    restraint->disable( pose );
  }
  child_mover_->apply(pose);

  foreach(ResidueTorsionRestraintsOP restraint, restraints_){
    restraint->enable( pose );
  }
}

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



} // namespace ligand_docking
} // namespace protocols