util.hh

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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 with symmetric conformations
/// @author Ingemar Andre

#ifndef INCLUDED_core_conformation_symmetry_util_hh
#define INCLUDED_core_conformation_symmetry_util_hh


// Unit headers
#include <core/conformation/symmetry/SymmetricConformation.fwd.hh>
#include <core/conformation/Conformation.fwd.hh>
#include <core/conformation/symmetry/SymmData.fwd.hh>
#include <core/conformation/symmetry/SymmetryInfo.fwd.hh>
#include <core/kinematics/FoldTree.fwd.hh>
#include <core/types.hh>
#include <map>

namespace core {
namespace conformation {
namespace symmetry {

bool
is_symmetric( conformation::Conformation const & conf );

bool
is_symmetric( conformation::symmetry::SymmetryInfo const & symminfo );

conformation::symmetry::SymmetricConformationOP
setup_symmetric_conformation(
  conformation::Conformation & src_conformation,
  conformation::symmetry::SymmData & symmdata,
  std::map< int, char > conf2pdb_chain = std::map< int, char >()
);

kinematics::FoldTree
set_fold_tree_from_symm_data(
  conformation::Conformation & src_conformation,
  conformation::symmetry::SymmData & symmdata,
  std::map< int, char > conf2pdb_chain = std::map< int, char >()
);

kinematics::FoldTree
replaced_symmetric_foldtree_with_new_monomer(
  kinematics::FoldTree symm_f,
  conformation::symmetry::SymmetryInfo symmetry_info,
  kinematics::FoldTree monomer_f
);

void
recenter(
  conformation::Conformation & src_conformation,
  conformation::symmetry::SymmData & symmdata
);

// @details shift jump numbers in dof
void
shift_jump_numbers_in_dofs(
  conformation::Conformation & src_conformation,
  Size shift
);

kinematics::FoldTree
get_asymm_unit_fold_tree( core::conformation::Conformation const &conf );

void
symmetrize_fold_tree( core::conformation::Conformation const &conf, kinematics::FoldTree &f );

void
set_asymm_unit_fold_tree( core::conformation::Conformation &p, kinematics::FoldTree const &f);

int
residue_center_of_mass(
  conformation::Conformation const & conformation,
  int const start,
  int const stop
);

int
return_nearest_residue(
  conformation::Conformation const & conformation,
  int const begin,
  int const end,
  core::Vector center
);

std::string
show_foldtree(
  core::conformation::symmetry::SymmetricConformation const & symm_conf,
  SymmData const & symdata,
  std::map<char,std::pair<Size,Size> > const & chain2range
);


} // symmetry
} // conformation
} // core



#endif