bb_independent_rotamers.cc

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/// @file src/core/pack/rotamer_set/bb_independent_rotamers.hh
/// @brief a bunch of utility functions used in enzdes
/// @author Florian Richter, floric@u.washington.edu

#include <core/pack/rotamer_set/bb_independent_rotamers.hh>

#include <utility/vector1.hh>
#include <core/conformation/Residue.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pose/Pose.hh>
#include <core/pose/util.hh>
#include <core/scoring/ScoreFunction.hh>

#include <core/graph/Graph.hh>

#include <core/pack/task/TaskFactory.hh>
#include <core/pack/packer_neighbors.hh>
#include <core/pack/rotamer_set/RotamerSetOperation.hh>
#include <core/pack/rotamer_set/RotamerSetFactory.hh>
#include <core/pack/rotamer_set/RotamerSet.hh>

namespace core {
namespace pack {
namespace rotamer_set {



utility::vector1< core::conformation::ResidueCOP >
bb_independent_rotamers(
  core::chemical::ResidueTypeCOP rot_restype,
  bool ignore_cmdline
)
{
  core::conformation::Residue firstres( *rot_restype, true );
  core::pose::Pose dummy_pose;
  dummy_pose.append_residue_by_jump( firstres, (core::Size) 0 );
  if( rot_restype->is_polymer() ){
    core::pose::add_lower_terminus_type_to_pose_residue( dummy_pose, 1 ); //prolly critical so that the dunbrack library uses neutral phi
    core::pose::add_upper_terminus_type_to_pose_residue( dummy_pose, 1 ); //prolly critical so that the dunbrack library uses neutral psi
  }
  core::scoring::ScoreFunction dummy_sfxn;
  dummy_sfxn( dummy_pose );
  core::pack::task::PackerTaskOP dummy_task = core::pack::task::TaskFactory::create_packer_task( dummy_pose );
  if( !ignore_cmdline ) dummy_task->initialize_from_command_line();
  dummy_task->nonconst_residue_task( 1 ).restrict_to_repacking();
  dummy_task->nonconst_residue_task( 1 ).or_include_current( false ); //need to do this because the residue was built from internal coords and is probably crumpled up
  dummy_task->nonconst_residue_task( 1 ).or_fix_his_tautomer( true ); //since we only want rotamers for the specified restype
  core::graph::GraphOP dummy_png = core::pack::create_packer_graph( dummy_pose, dummy_sfxn, dummy_task );

  core::pack::rotamer_set::RotamerSetFactory rsf;
  core::pack::rotamer_set::RotamerSetOP rotset( rsf.create_rotamer_set( dummy_pose.residue( 1 ) ) );
  rotset->set_resid( 1 );
  rotset->build_rotamers( dummy_pose, dummy_sfxn, *dummy_task, dummy_png );

  utility::vector1< core::conformation::ResidueCOP > to_return;

  //now when creating the rotamers, we have to make sure we don't sneak in the additional variant types
  for( core::Size i = 1; i <= rotset->num_rotamers(); ++i ){
    core::conformation::ResidueOP rot( firstres.clone() );
    for( core::Size j =1; j <= firstres.nchi(); ++j ) rot->set_chi( j, rotset->rotamer( i )->chi( j ) );
    to_return.push_back( rot );
  }

  return to_return;
}

}
}
}