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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>
#include <utility/vector0.hh>
#include <utility/vector1.hh>

Namespaces

 core
 A class for defining atom parameters, known as atom_types.
 
 core::pack
 

Constant Groups

 core
 A class for defining atom parameters, known as atom_types.
 
 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)