rotamer_building_functions.hh

Go to the documentation of this file.

// -*- 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.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   core/pack/rotamer_set/RotamerSet_.hh
/// @brief  rotamer set implementation class
/// @author Andrew Leaver-Fay (leaverfa@email.unc.edu)


#ifndef INCLUDED_core_pack_rotamer_set_rotamer_building_functions_hh
#define INCLUDED_core_pack_rotamer_set_rotamer_building_functions_hh

//Unit headers


// //Package headers
#include <core/pack/task/PackerTask.fwd.hh>
#include <core/pack/task/RotamerSampleOptions.hh>
// AUTO-REMOVED #include <core/pack/rotamer_set/RotamerSets.hh>

// //Project headers
#include <core/conformation/Residue.fwd.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/graph/Graph.fwd.hh>
// #include <core/pack/dunbrack/RotamerLibrary.fwd.hh>
// #include <core/scoring/trie/RotamerTrieBase.hh>

// // Utility headers
#include <utility/io/izstream.fwd.hh>

#include <core/pack/rotamer_set/RotamerSets.fwd.hh>
#include <utility/vector1.hh>

// #include <utility/pointer/owning_ptr.hh>
// #include <utility/vector1.hh>

namespace core {
namespace pack {
namespace rotamer_set {

typedef utility::vector1< Real > DihedralSet;

void
read_DNA_rotlib(
  utility::io::izstream & lib_stream,
  utility::vector1< DihedralSet* > & library
  );


void
build_lib_dna_rotamers(
  utility::vector1< DihedralSet* > const & library,
  Size const resid,
  pose::Pose const & pose,
  chemical::ResidueTypeCOP concrete_residue,
  utility::vector1< conformation::ResidueOP > & rotamers
  );


void
build_random_dna_rotamers(
  Size const resid,
  pose::Pose const & pose,
  chemical::ResidueTypeCOP concrete_residue,
  pack::task::ExtraRotSample const & level,
  utility::vector1< conformation::ResidueOP > & rotamers
);


void
build_dna_rotamers(
  Size const resid,
  pose::Pose const & pose,
  chemical::ResidueTypeCOP concrete_residue,
  pack::task::PackerTask const & task,
  utility::vector1< conformation::ResidueOP > & rotamers
);

void
build_rna_rotamers(
  Size const resid,
  pose::Pose const & pose,
  chemical::ResidueTypeCOP concrete_residue,
  pack::task::PackerTask const & task,
  utility::vector1< conformation::ResidueOP > & rotamers,
  Size & id_for_current_rotamer
);


conformation::ResidueOP
create_oriented_water_rotamer(
  chemical::ResidueType const & h2o_type,
  Vector const & xyz_atom1,
  Vector const & xyz_O,
  Vector const & xyz_atom2,
  std::string const & name1,
  std::string const & name2,
  conformation::Residue const & tp5 // for the approx geometry of the lone pairs
);


void
build_independent_water_rotamers(
  Size const seqpos_water,
  chemical::ResidueType const & h2o_type,
  pack::task::PackerTask const & task,
  pose::Pose const & pose,
  graph::GraphCOP packer_neighbor_graph,
  utility::vector1< conformation::ResidueOP > & new_rotamers
);

void
debug_dump_rotamers(
  utility::vector1< conformation::ResidueOP > & rotamers
);

void
build_dependent_water_rotamers(
  RotamerSets const & rotsets,
  Size const seqpos_water,
  chemical::ResidueType const & h2o_type,
  pack::task::PackerTask const & task,
  pose::Pose const & pose,
  graph::GraphCOP packer_neighbor_graph,
  utility::vector1< conformation::ResidueOP > & new_rotamers
);
// void
// build_fixed_O_water_rotamers(
//  Size const seqpos,
//  chemical::ResidueType const & h2o_type,
//  pack::task::ExtraRotSample const &, // level,
//  pose::Pose const & pose,
//  graph::GraphCOP packer_neighbor_graph,
//  utility::vector1< conformation::ResidueOP > & new_rotamers
// );


} // namespace rotamer_set
} // namespace pack
} // namespace core


#endif // INCLUDED_core_pack_RotamerSet_RotamerSet__HH