ligand_evis.cc File Reference

#include <protocols/jobdist/JobDistributors.hh>
#include <devel/init.hh>
#include <core/types.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <basic/options/option.hh>
#include <basic/prof.hh>
#include <basic/Tracer.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/EnergyGraph.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/ScoreType.hh>
#include <protocols/enzdes/EnzConstraintIO.hh>
#include <protocols/jobdist/Jobs.hh>
#include <protocols/jobdist/standard_mains.hh>
#include <protocols/ligand_docking/LigandDockProtocol.hh>
#include <protocols/moves/Mover.hh>
#include <numeric/random/random.hh>
#include <numeric/random/random_permutation.hh>
#include <utility/exit.hh>
#include <utility/vector1.hh>
#include <utility/vector1.functions.hh>
#include <utility/file/FileName.hh>
#include <utility/io/ozstream.hh>
#include <utility/tools/make_vector1.hh>
#include <ctime>
#include <fstream>
#include <sstream>
#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 <utility/excn/Exceptions.hh>

Functions
void	print_node (std::ostream &out, int residue_num, int atom_num, core::conformation::Conformation const &conf, std::string extras="")
void	print_node (std::ostream &out, int residue_num, std::string atom_name, core::conformation::Conformation const &conf, std::string extras="")
void	print_interres_bond (std::ostream &out, core::conformation::Residue const &rsd1, core::conformation::Residue const &rsd2, core::conformation::Conformation const &conf)
void	dump_residue_kinemage (std::ostream &out, core::conformation::Residue const &rsd, core::conformation::Conformation const &conf, std::string tag="")
void	dump_structure_kinemage (std::ostream &out, core::conformation::Conformation const &conf)
void	dump_energy_kinemage (std::ostream &out, core::pose::Pose const &pose, utility::vector1< core::scoring::ScoreType > scoretypes, std::string tag, bool animate=true)
int	main (int argc, char *argv[])

Function Documentation

dump_energy_kinemage()

void dump_energy_kinemage	(	std::ostream &	out,
		core::pose::Pose const &	pose,
		utility::vector1< core::scoring::ScoreType >	scoretypes,
		std::string	tag,
		bool	animate = true
	)

References ObjexxFCL::abs(), dump_residue_kinemage(), test.T009_Exceptions::e, create_a3b_hbs::i, create_a3b_hbs::j, utility::max(), max(), utility::min(), kmeans_adaptive_kernel_density_bb_dependent_rotlib::p, beta_nonlocal::pose, docking::s, legacy_score_vs_rmsd::scores, basic::options::OptionKeys::frags::scoring::scoring, and tag.

Referenced by main().

dump_residue_kinemage()

void dump_residue_kinemage	(	std::ostream &	out,
		core::conformation::Residue const &	rsd,
		core::conformation::Conformation const &	conf,
		std::string	tag = ""
	)

References correlation_time::colors, create_a3b_hbs::i, create_a3b_hbs::j, print_interres_bond(), print_node(), and tag.

Referenced by dump_energy_kinemage(), and dump_structure_kinemage().

dump_structure_kinemage()

void dump_structure_kinemage	(	std::ostream &	out,
		core::conformation::Conformation const &	conf
	)

References dump_residue_kinemage(), and create_a3b_hbs::i.

main()

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

Assumes option system has already been initialized!

References argv, begin, basic::options::OptionKeys::enzdes::cstfile, dump_energy_kinemage(), test.T009_Exceptions::e, test.T220_AtomAtomPairEnergies::fa_elec, create_a3b_hbs::first, create_a3b_hbs::i, basic::init(), ObjexxFCL::int_of(), ObjexxFCL::is_int(), utility::tools::make_vector1(), max(), local::nstruct, basic::options::OptionKeys::out::nstruct, basic::options::option, erraser_single_res_analysis::out, 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, basic::options::OptionKeys::frags::scoring::scoring, test.T120_core::sfxn, basic::options::OptionKeys::in::file::silent, basic::options::OptionKeys::out::file::silent, subloop_histogram::size, extract_by_sidechain_sasa_score::tags, basic::options::OptionKeys::in::file::tags, basic::options::TR, basic::options::OptionKeys::inout::dbms::user, utility_exit_with_message, and basic::Warning().

print_interres_bond()

void print_interres_bond	(	std::ostream &	out,
		core::conformation::Residue const &	rsd1,
		core::conformation::Residue const &	rsd2,
		core::conformation::Conformation const &	conf
	)

References print_node(), test.T200_Scoring::rsd1, and test.T200_Scoring::rsd2.

Referenced by dump_residue_kinemage().

print_node() [1/2]

void print_node	(	std::ostream &	out,
		int	residue_num,
		int	atom_num,
		core::conformation::Conformation const &	conf,
		std::string	extras = ""
	)

References val2thr::atom, and res.

Referenced by dump_residue_kinemage(), print_interres_bond(), and print_node().

print_node() [2/2]

void print_node	(	std::ostream &	out,
		int	residue_num,
		std::string	atom_name,
		core::conformation::Conformation const &	conf,
		std::string	extras = ""
	)

References print_node(), and res.