pocket_suggest_target_residues_by_ddg.cc File Reference

#include <iostream>
#include <sstream>
#include <iomanip>
#include <cmath>
#include <core/pose/Pose.hh>
#include <core/conformation/Conformation.hh>
#include <core/conformation/Residue.hh>
#include <core/chemical/AA.hh>
#include <devel/init.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/pack_rotamers.hh>
#include <core/scoring/TwelveANeighborGraph.hh>
#include <core/pose/PDBInfo.hh>
#include <core/scoring/rms_util.tmpl.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <protocols/pockets/PocketGrid.hh>
#include <basic/options/util.hh>
#include <basic/options/option.hh>
#include <basic/options/after_opts.hh>
#include <basic/options/option_macros.hh>
#include <basic/Tracer.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/EnergyGraph.hh>
#include <core/scoring/rms_util.hh>
#include <numeric/xyz.functions.hh>
#include <numeric/xyzMatrix.hh>
#include <numeric/conversions.hh>
#include <numeric/random/random.hh>
#include <utility/vector1.hh>
#include <utility/io/ozstream.hh>
#include <utility/string_util.hh>
#include <string>
#include <ObjexxFCL/string.functions.hh>
#include <basic/options/keys/constraints.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <core/import_pose/import_pose.hh>
#include <utility/excn/Exceptions.hh>

Functions
core::Real	interface_residue_ddg (core::pose::Pose const &pose, core::Size resno)
bool	is_interface_residue (const char chain, const int resno)
int	main (int argc, char *argv[])
	General testing code. More...

Variables
static basic::Tracer	TR ("apps.pilot.david_choose_target_residues.main")
std::set< std::string >	interface
std::set< std::string >	interface_resi
std::set< char >	chains

Function Documentation

core::Real interface_residue_ddg	(	core::pose::Pose const &	pose,
		core::Size	resno
	)

References utility::copy_to_cstr_buffer(), interface, and erraser_single_res_analysis::out.

Referenced by main().

bool is_interface_residue	(	const char	chain,
		const int	resno
	)

References chains, utility::copy_to_cstr_buffer(), interface, and erraser_single_res_analysis::out.

Referenced by main().

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

General testing code.

References a, utility::io::oc::cout, basic::options::OptionKeys::ddg::ddg, utility::excn::Exception::display(), test.T009_Exceptions::e, test.T200_Scoring::emap, utility::graph::Edge::get_node(), ObjexxFCL::getline(), test.T150_PyMOL_Integration::i, assign_charges::ifs, basic::options::OptionKeys::in::in, devel::init(), interface_residue_ddg(), is_interface_residue(), basic::options::OptionKeys::frags::j, utility::graph::Node::lower_edge_list_end(), NEW_OPT, option, erraser_single_res_analysis::outfile, pyrosetta.distributed.io::pose_from_file, ObjexxFCL::pow(), clean_pdb_keep_ligand::resnum, test.T200_Scoring::rsd1, test.T200_Scoring::rsd2, basic::options::OptionKeys::DisulfideInsertion::scorefxn, basic::options::OptionKeys::mh::path::scores, basic::options::start_file(), and utility::string_split_simple().

Variable Documentation

std::set<char> chains

Referenced by add_rosetta_options_4(), GlycanClashCheckMover::apply(), is_interface_residue(), HBondReporter::load_job_data(), main(), utility::make_tag_with_dashes(), utility::options::ResidueChainVectorOption::resnum_and_chain(), rna_features_from_pose(), rna_motif_test(), and utility::options::ResidueChainVectorOption::value_of().

std::set<std::string> interface

Referenced by interface_residue_ddg(), and is_interface_residue().

std::set<std::string> interface_resi

basic::Tracer TR("apps.pilot.david_choose_target_residues.main")

static