atom_energy_breakdown.cc File Reference

Output score terms for atom self energies and atom-atom interactions as a silent scorefile. More...

#include <devel/init.hh>
#include <core/types.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/pose/extra_pose_info_util.hh>
#include <core/conformation/Residue.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/id/AtomID.hh>
#include <core/select/residue_selector/OrResidueSelector.hh>
#include <core/select/residue_selector/ChainSelector.hh>
#include <core/select/residue_selector/ResidueIndexSelector.hh>
#include <core/scoring/electron_density/util.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/hbonds/HBondOptions.hh>
#include <core/scoring/constraints/util.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/scoring/methods/EnergyMethod.hh>
#include <core/scoring/util.hh>
#include <core/io/silent/SilentStruct.hh>
#include <core/io/silent/ScoreFileSilentStruct.hh>
#include <core/io/silent/SilentFileData.hh>
#include <core/io/silent/SilentFileOptions.hh>
#include <core/import_pose/pose_stream/util.hh>
#include <core/import_pose/pose_stream/MetaPoseInputStream.hh>
#include <protocols/electron_density/SetupForDensityScoringMover.hh>
#include <utility/vector1.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/edensity.OptionKeys.gen.hh>
#include <basic/options/option_macros.hh>
#include <string>

Functions
std::string	pdb_id (core::pose::PDBInfo const &pdbinfo, core::Size ii)
int	main (int argc, char *argv[])

Detailed Description

Output score terms for atom self energies and atom-atom interactions as a silent scorefile.

Author

Rocco Moretti (rmore.nosp@m.ttia.nosp@m.se@gm.nosp@m.ail..nosp@m.com)

Function Documentation

main()

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

References argv, test.T009_Exceptions::e, create_a3b_hbs::ii, basic::init(), gaussian-sampling::input, edensity::mapfile(), NEW_OPT, option, pdb_id(), beta_nonlocal::pose, res, erraser_analysis::res1, erraser_analysis::res2, in::file::residue_type_set(), oop_conformations::scorefxn, basic::options::OptionKeys::frags::scoring::scoring, sfd, basic::options::OptionKeys::in::file::silent, out::file::silent(), challenge::ss, utility::strip(), tag, tag_from_pose(), numeric::interpolation::to_string(), and basic::options::OptionKeys::inout::dbms::user.

pdb_id()

std::string pdb_id	(	core::pose::PDBInfo const &	pdbinfo,
		core::Size	ii
	)

References create_a3b_hbs::ii, and numeric::interpolation::to_string().

Referenced by main().