make_symmetric_task.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:
//
// This file is part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file  core/pose/symmetry/util.hh
/// @brief utility functions for handling of symmetric conformations
/// @author Ingemar Andre

// Unit headers
#include <core/pack/make_symmetric_task.hh>
#include <core/conformation/symmetry/SymmetricConformation.hh>
#include <core/pose/Pose.hh>
#include <core/chemical/AA.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/PackerTask_.hh>
#include <core/pack/task/TaskFactory.hh>

#include <core/conformation/symmetry/SymmetryInfo.hh>

#include <core/id/AtomID.hh>

// Package Headers
#include <core/pose/symmetry/util.hh>

#include <numeric/xyzMatrix.hh>
#include <numeric/xyzVector.hh>
#include <numeric/xyz.functions.hh>

#include <utility/vector1.hh>

#include <basic/Tracer.hh>


static basic::Tracer TR("core.pack.make_symmetric_task");

namespace core {
namespace pack {

void
make_symmetric_PackerTask_by_truncation(
  pose::Pose const & pose,
  pack::task::PackerTaskOP task
)
{
  using namespace conformation::symmetry;
  using namespace pose::symmetry;

  assert( core::pose::symmetry::is_symmetric( pose ) );

  SymmetricConformation const & SymmConf (
    dynamic_cast<SymmetricConformation const &> ( pose.conformation()) );
  SymmetryInfoCOP symm_info( SymmConf.Symmetry_Info() );

  for ( Size i = 1; i <= pose.total_residue(); ++i ) {
  if ( !symm_info->chi_is_independent(i) ) {
      task->nonconst_residue_task( i ).prevent_repacking();
    }
  }
}

task::PackerTaskOP
make_new_symmetric_PackerTask_by_truncation(
  pose::Pose const & pose,
  task::PackerTaskCOP non_symmetric_task
){
  using namespace core::pack::task;
  assert( core::pose::symmetry::is_symmetric( pose ) );
  PackerTaskOP new_task = non_symmetric_task->clone();
  make_symmetric_PackerTask_by_truncation(pose,new_task);
  return new_task;
}

task::PackerTaskOP
make_new_symmetric_PackerTask_by_union(
  pose::Pose const & pose,
  task::PackerTaskCOP non_symmetric_task
){
  using namespace core::pack::task;
  assert( core::pose::symmetry::is_symmetric( pose ) );

  PackerTaskOP new_task = TaskFactory::create_packer_task(pose);
  PackerTask_ const & o(dynamic_cast<PackerTask_ const &>(*non_symmetric_task));
  PackerTask_       & n(dynamic_cast<PackerTask_       &>(*new_task));

  if( !o.symmetrize_by_union() ) utility_exit_with_message("incorrect PackerTask symmetrization request");

  n.update_commutative(o);

  conformation::symmetry::SymmetricConformation const & SymmConf( dynamic_cast<conformation::symmetry::SymmetricConformation const &> ( pose.conformation()) );
  conformation::symmetry::SymmetryInfoCOP symm_info( SymmConf.Symmetry_Info() );

  for( Size i = 1; i <= symm_info->num_total_residues_without_pseudo(); ++i ) {
    Size const ifollow = symm_info->chi_follows(i);
    if( ifollow != 0 && ifollow != i ) {
      n.update_residue_union(ifollow,o.residue_task(i));
    }
  }

  for ( Size i = 1; i <= pose.total_residue(); ++i ) {
  if ( !symm_info->chi_is_independent(i) ) {
      n.nonconst_residue_task( i ).prevent_repacking();
    }
  }

  return new_task;
}

task::PackerTaskOP
make_new_symmetric_PackerTask_by_intersection(
  pose::Pose const & pose,
  task::PackerTaskCOP non_symmetric_task
){
  using namespace core::pack::task;
  assert( core::pose::symmetry::is_symmetric( pose ) );

  PackerTaskOP new_task = TaskFactory::create_packer_task(pose);
  PackerTask_ const & o(dynamic_cast<PackerTask_ const &>(*non_symmetric_task));
  PackerTask_       & n(dynamic_cast<PackerTask_       &>(*new_task));

  if( !o.symmetrize_by_intersection() ) utility_exit_with_message("incorrect PackerTask symmetrization request");

  n.update_commutative(o);

  conformation::symmetry::SymmetricConformation const & SymmConf( dynamic_cast<conformation::symmetry::SymmetricConformation const &> ( pose.conformation()) );
  conformation::symmetry::SymmetryInfoCOP symm_info( SymmConf.Symmetry_Info() );

  for( Size i = 1; i <= symm_info->num_total_residues_without_pseudo(); ++i ) {
    Size const ifollow = symm_info->chi_follows(i);
    if( ifollow != 0 && ifollow != i ) {
      n.update_residue_intersection(ifollow,o.residue_task(i));
    }
  }

  for ( Size i = 1; i <= pose.total_residue(); ++i ) {
  if ( !symm_info->chi_is_independent(i) ) {
      n.nonconst_residue_task( i ).prevent_repacking();
    }
  }

  return new_task;
}

task::PackerTaskOP
make_new_symmetric_PackerTask_by_requested_method(
  pose::Pose const & pose,
  task::PackerTaskCOP non_symmetric_task
){
  using namespace core::pack::task;
  assert( core::pose::symmetry::is_symmetric( pose ) );
  PackerTask_ const & o(dynamic_cast<PackerTask_ const &>(*non_symmetric_task));

  if( o.symmetrize_by_union() ){
    return make_new_symmetric_PackerTask_by_union(pose,non_symmetric_task);
  }
  if( o.symmetrize_by_intersection() ){
    return make_new_symmetric_PackerTask_by_intersection(pose,non_symmetric_task);
  }
  // TR << "YOU HAVE NOT SPECIFIED HOW YOUR PACKERTASK SHOULD BE SYMMETRIZED, TRUNCATING IT!" << std::endl;
  // return make_new_symmetric_PackerTask_by_truncation(pose,non_symmetric_task);
  return non_symmetric_task->clone();
}

} // pack
} // core