cst_util.hh

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// 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.
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/// @file src/protocols/relax/cst_util.hh
/// @brief small bundle of utilities for incorporating constraints into relax
/// @author James Thompson

#ifndef INCLUDED_protocols_relax_cst_util_hh
#define INCLUDED_protocols_relax_cst_util_hh

#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
// AUTO-REMOVED #include <core/sequence/SequenceAlignment.hh>
#include <core/scoring/constraints/ConstraintSet.fwd.hh>
#include <core/scoring/ScoreType.hh>
// AUTO-REMOVED #include <core/id/AtomID.fwd.hh>

#include <core/sequence/SequenceAlignment.fwd.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace relax {

void coordinate_constrain_selection(
  core::pose::Pose & pose,
  core::sequence::SequenceAlignment aln,
  core::Real coord_sdev
);

/// @brief Generate a set of coordinate constraints to backbone atoms using the
/// given standard deviations, with one sd per-reside. If no constraint should
/// be applied to a given residue, give a -1 for the value of the sdev.
core::scoring::constraints::ConstraintSetOP
generate_bb_coordinate_constraints(
  core::pose::Pose & pose,
  utility::vector1< core::Real > const & coord_sdevs
);

utility::vector1< core::Real >
get_per_residue_scores(
  core::pose::Pose & pose,
  core::scoring::ScoreType scoretype
);

void add_virtual_residue_to_cterm(
  core::pose::Pose & pose
);

void delete_virtual_residues(
  core::pose::Pose & pose
);

void derive_sc_sc_restraints( 
  core::pose::Pose & pose,
  core::Real const upper_dist_cutoff
);

} // relax
} // protocols

#endif