#include <core/types.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/import_pose/import_pose.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <core/pose/Pose.hh>
#include <core/pose/util.hh>
#include <protocols/magnesium/util.hh>
#include <protocols/magnesium/minimize_util.hh>
#include <protocols/magnesium/MgOrbitalFrameFinder.hh>
#include <protocols/magnesium/MgWaterHydrogenPacker.hh>
#include <protocols/magnesium/MgHydrater.hh>
#include <protocols/magnesium/MgMonteCarlo.hh>
#include <protocols/magnesium/MgScanner.hh>
#include <protocols/viewer/viewers.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <basic/options/option.hh>
#include <basic/options/option_macros.hh>
#include <basic/Tracer.hh>
#include <devel/init.hh>
#include <utility/vector1.hh>
#include <utility/tools/make_vector1.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/score.OptionKeys.gen.hh>
#include <basic/options/keys/magnesium.OptionKeys.gen.hh>

Functions
static THREAD_LOCAL basic::Tracer	TR ("mg_modeler")

void	mg_modeler_test ()

void *	my_main (void *)

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

Function Documentation

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

Definition at line 191 of file mg_modeler.cc.

References magnesium::montecarlo::add_delete_frequency(), magnesium::all_hydration_frames(), utility::io::oc::cout, magnesium::montecarlo::cycles(), magnesium::montecarlo::dump(), magnesium::fixup(), magnesium::hydrate(), devel::init(), magnesium::integration_test(), magnesium::leave_other_waters(), magnesium::ligand_res(), magnesium::lores_scan(), magnesium::mg_res(), magnesium::minimize(), magnesium::minimize_during_scoring(), magnesium::minimize_mg_coord_constraint_distance(), magnesium::monte_carlo(), utility::excn::EXCN_Base::msg(), my_main(), option, magnesium::pack_water_hydrogens(), magnesium::pose_ligand_res(), magnesium::scan(), magnesium::score_cut(), magnesium::score_cut_PDB(), magnesium::scored_hydrogen_sampling(), out::file::silent(), magnesium::montecarlo::temperature(), magnesium::tether_to_closest_res(), and magnesium::xyz_step().

void mg_modeler_test ( )

Definition at line 71 of file mg_modeler.cc.

References magnesium::montecarlo::add_delete_frequency(), magnesium::all_hydration_frames(), basic::Tracer::Blue, basic::options::OptionKeys::chemical::chemical, utility::io::oc::cout, magnesium::montecarlo::cycles(), magnesium::montecarlo::dump(), magnesium::fixup(), magnesium::hydrate(), in::file::input_res(), magnesium::integration_test(), magnesium::leave_other_waters(), magnesium::ligand_res(), magnesium::lores_scan(), basic::options::OptionKeys::magnesium::magnesium, utility::tools::make_vector1(), magnesium::mg_res(), magnesium::minimize(), magnesium::minimize_during_scoring(), magnesium::minimize_mg_coord_constraint_distance(), magnesium::monte_carlo(), out::file::o(), option, options, clean_pdb_keep_ligand::outfile, magnesium::pack_water_hydrogens(), out::path::pdb(), in::path::pdb(), app.surface_docking.surface_docking::pose, magnesium::pose_ligand_res(), test.Workshop8test::reference_pose, utility::replace_in(), basic::Tracer::Reset, basic::options::OptionKeys::in::file::residue_type_set, runtime_assert, in::file::s(), magnesium::score_cut(), magnesium::score_cut_PDB(), magnesium::scored_hydrogen_sampling(), PyMOL_demo::scorefxn, basic::options::OptionKeys::frags::scoring::scoring, out::file::silent(), tag, magnesium::montecarlo::temperature(), magnesium::tether_to_closest_res(), TR(), basic::options::OptionKeys::inout::dbms::user, utility_exit_with_message, score::weights(), and magnesium::xyz_step().

Referenced by my_main().

void* my_main ( void * )

Definition at line 180 of file mg_modeler.cc.

References utility::io::oc::cout, utility::options::OptionKeys::options::exit, and mg_modeler_test().

Referenced by main().

static THREAD_LOCAL basic::Tracer TR ( "mg_modeler" )

static

Referenced by mg_modeler_test().

Functions

Function Documentation