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>

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)

Typedef Documentation

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

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

Function Documentation

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

References utility::io::oc::cout, in::path::database(), packing::ex1::ex1(), packing::ex1aro::ex1aro(), packing::ex2::ex2(), in::file::extra_res_fa(), packing::extrachi_cutoff(), packing::flip_HNQ(), devel::init(), LigandRepackMinimizeProtocol::LigandRepackMinimizeProtocol(), utility::excn::EXCN_Base::msg(), packing::no_optH(), out::nstruct(), docking::ligand::old_estat(), OPT, out::path::pdb(), register_options(), in::file::s(), docking::ligand::soft_rep(), and packing::unboundrot().