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ligand_rpkmin.cc File Reference

Repack and minimize sidechains. For preparing structures prior to ligand docking. More...

#include <devel/init.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <protocols/jd2/util.hh>
#include <protocols/jd2/internal_util.hh>
#include <core/types.hh>
#include <core/conformation/Residue.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/pack/rotamer_set/UnboundRotamersOperation.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/pack/dunbrack/RotamerConstraint.hh>
#include <protocols/ligand_docking/LigandBaseProtocol.hh>
#include <protocols/minimization_packing/MinMover.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/minimization_packing/PackRotamersMover.hh>
#include <protocols/minimization_packing/RotamerTrialsMover.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/packing.OptionKeys.gen.hh>
#include <basic/options/keys/docking.OptionKeys.gen.hh>
#include <utility/vector0.hh>
#include <utility/vector1.hh>
#include <utility/excn/Exceptions.hh>

Classes

class  LigandRepackMinimizeProtocol
 

Typedefs

using LigandRepackMinimizeProtocolOP = utility::pointer::shared_ptr< LigandRepackMinimizeProtocol >
 
using LigandRepackMinimizeProtocolCOP = utility::pointer::shared_ptr< const LigandRepackMinimizeProtocol >
 

Functions

int main (int argc, char *argv[])
 

Detailed Description

Repack and minimize sidechains. For preparing structures prior to ligand docking.

Author
Rocco Moretti (rmore.nosp@m.tti@.nosp@m.u.was.nosp@m.hing.nosp@m.ton.e.nosp@m.du), Ian Davis (ian.w.nosp@m..dav.nosp@m.is@gm.nosp@m.ail..nosp@m.com)

Typedef Documentation

using LigandRepackMinimizeProtocolCOP = utility::pointer::shared_ptr<const LigandRepackMinimizeProtocol>
using LigandRepackMinimizeProtocolOP = utility::pointer::shared_ptr<LigandRepackMinimizeProtocol>

Function Documentation

int main ( int  argc,
char *  argv[] 
)