optimizeH.cc File Reference

standard hydrogen optimization subroutine More...

#include <core/pack/optimizeH.hh>
#include <core/conformation/Residue.hh>
#include <core/pack/pack_rotamers.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <basic/options/option.hh>
#include <basic/Tracer.hh>
#include <basic/basic.hh>
#include <ObjexxFCL/format.hh>
#include <basic/options/keys/score.OptionKeys.gen.hh>
#include <basic/options/keys/packing.OptionKeys.gen.hh>
#include <core/id/AtomID_Map.hh>

Namespaces
	core
	A class for reading in the atom type properties.
	core::pack

Functions
static basic::Tracer	core::pack::TR ("core.io.pdb.file_data")
void	core::pack::optimize_H_and_notify (pose::Pose &pose, id::AtomID_Mask const &missing)
	Call optimizeH and tell the user what chi angles have changed. More...
void	core::pack::optimizeH (pose::Pose &pose, scoring::ScoreFunction const &sfxn)
	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. More...

Detailed Description

standard hydrogen optimization subroutine

Author

Andrew Leaver-Fay (aleav.nosp@m.erfa.nosp@m.y@gma.nosp@m.il.c.nosp@m.om)