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 <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/simple_moves/MinMover.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/simple_moves/PackRotamersMover.hh>
#include <protocols/simple_moves/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>

Go to the source code of this file.

Classes
class	LigandRepackMinimizeProtocol

Typedefs
typedef utility::pointer::shared_ptr < LigandRepackMinimizeProtocol >	LigandRepackMinimizeProtocolOP
typedef utility::pointer::shared_ptr < LigandRepackMinimizeProtocol const >	LigandRepackMinimizeProtocolCOP

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)

Definition in file ligand_rpkmin.cc.

Typedef Documentation

typedef utility::pointer::shared_ptr< LigandRepackMinimizeProtocol const > LigandRepackMinimizeProtocolCOP

Definition at line 57 of file ligand_rpkmin.cc.

typedef utility::pointer::shared_ptr< LigandRepackMinimizeProtocol > LigandRepackMinimizeProtocolOP

Definition at line 55 of file ligand_rpkmin.cc.

Function Documentation

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

Definition at line 139 of file ligand_rpkmin.cc.

References utility::io::oc::cout, database, devel::init(), LigandRepackMinimizeProtocol::LigandRepackMinimizeProtocol(), utility::excn::EXCN_Base::msg(), local::nstruct, OPT, contacts::pdb, register_options(), and app.pyrosetta_toolkit.modules.SQLPDB::s.