ligand_dock_jd1.cc File Reference

Old, JD1 version of ligand_dock, kept in case someone really needs it. More...

#include <protocols/jobdist/JobDistributors.hh>
#include <core/types.hh>
#include <basic/options/option.hh>
#include <core/pose/datacache/CacheableDataType.hh>
#include <basic/datacache/BasicDataCache.hh>
#include <basic/Tracer.hh>
#include <basic/datacache/CacheableString.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/scoring/ScoreFunction.hh>
#include <protocols/toolbox/match_enzdes_util/EnzConstraintIO.hh>
#include <protocols/jobdist/Jobs.hh>
#include <protocols/jobdist/standard_mains.hh>
#include <protocols/ligand_docking/LigandDockProtocol.hh>
#include <numeric/random/random.hh>
#include <numeric/random/random_permutation.hh>
#include <utility/exit.hh>
#include <utility/vector1.hh>
#include <utility/file/FileName.hh>
#include <fstream>
#include <ObjexxFCL/string.functions.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/run.OptionKeys.gen.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/enzdes.OptionKeys.gen.hh>
#include <core/import_pose/import_pose.hh>
#include <core/pose/Pose.hh>
#include <devel/init.hh>
#include <basic/options/keys/packing.OptionKeys.gen.hh>
#include <basic/options/keys/docking.OptionKeys.gen.hh>

Functions
int	ligand_dock_main_jd1 ()
int	main (int argc, char *argv[])
	This wrapper exists so David Kim's BOINC executable can call my real main() method. More...

Detailed Description

Old, JD1 version of ligand_dock, kept in case someone really needs it.

Author

Ian Davis (ian.w.nosp@m..dav.nosp@m.is@gm.nosp@m.ail..nosp@m.com)

Function Documentation

ligand_dock_main_jd1()

int ligand_dock_main_jd1

(

)

Assumes option system has already been initialized!

References ObjexxFCL::begin(), basic::options::OptionKeys::enzdes::cstfile, create_a3b_hbs::i, ObjexxFCL::int_of(), ObjexxFCL::is_int(), max(), in::file::native(), local::nstruct, out::nstruct(), basic::options::option, option, lactamize::outfile, pyrosetta.distributed.io::pose_from_file, basic::options::OptionKeys::run::preserve_header, numeric::random::random_permutation(), beta_sc_scan::restype_set, numeric::random::rg(), legacy_score_vs_rmsd::scores, in::file::silent(), out::file::silent(), ObjexxFCL::size(), extract_by_sidechain_sasa_score::tags, in::file::tags(), TR, basic::options::OptionKeys::inout::dbms::user, utility_exit_with_message, and basic::Warning().

Referenced by main().

main()

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

This wrapper exists so David Kim's BOINC executable can call my real main() method.

References argv, enzdes::cstfile(), in::path::database(), docking::dock_pert, test.T009_Exceptions::e, packing::ex1::ex1(), packing::ex1aro::ex1aro(), packing::ex2::ex2(), in::file::extra_res_fa(), packing::extrachi_cutoff(), packing::flip_HNQ(), docking::ligand::harmonic_Calphas(), docking::ligand::harmonic_torsions(), docking::ligand::improve_orientation(), basic::init(), ligand_dock_main_jd1(), docking::ligand::minimize_backbone(), docking::ligand::minimize_ligand(), docking::ligand::mutate_same_name3(), in::file::native(), packing::no_optH(), out::nstruct(), docking::ligand::old_estat(), option, out::path::pdb(), docking::ligand::protocol(), docking::ligand::random_conformer(), docking::randomize2, in::file::s(), docking::ligand::soft_rep(), docking::ligand::start_from(), out::suffix(), packing::unboundrot(), and docking::uniform_trans().