optimizeH.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   core/pack/optimizeH.hh
/// @brief  declaration of standard hydrogen optimization subroutine
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_core_pack_optimizeH_hh
#define INCLUDED_core_pack_optimizeH_hh

// Project headers
#include <core/id/AtomID_Mask.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <utility/vector1.hh>


namespace core {
namespace pack {

///@brief Call optimizeH and tell the user what chi angles have changed
void
optimize_H_and_notify(
  pose::Pose & pose,
  id::AtomID_Mask const & missing
);


/// @brief This function will optimize the placement of all movable
/// hydrogen atoms.  This includes the hydroxyl hydrogens as well as
/// the HIS protonation state.  If the -flip_HNQ flag is on the command
/// line, then it will also consider the flip states of histadine,
/// asparagine and glutamine, (nearly) as described by Word et al. 1999.
void
optimizeH(
  pose::Pose & pose,
  scoring::ScoreFunction const & sfxn
);

}
}

#endif