ig_dump.cc File Reference

tool to calculate and dump out an interaction graph More...

#include <protocols/jobdist/Jobs.hh>
#include <protocols/jobdist/standard_mains.hh>
#include <core/conformation/Residue.hh>
#include <devel/init.hh>
#include <basic/options/option.hh>
#include <core/pack/interaction_graph/InteractionGraphBase.hh>
#include <core/pack/interaction_graph/AnnealableGraphBase.fwd.hh>
#include <core/pack/interaction_graph/PrecomputedPairEnergiesInteractionGraph.hh>
#include <core/pack/pack_rotamers.hh>
#include <core/pack/rotamer_set/RotamerSet.hh>
#include <core/pack/rotamer_set/RotamerSets.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pack/task/operation/TaskOperations.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <basic/Tracer.hh>
#include <utility/file/file_sys_util.hh>
#include <utility/io/ozstream.hh>
#include <utility/vector1.hh>
#include <platform/types.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/packing.OptionKeys.gen.hh>
#include <core/import_pose/import_pose.hh>

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

Variables
static basic::Tracer	TR ("apps.ig_dump")

Detailed Description

tool to calculate and dump out an interaction graph

Author

Colin A. Smith (colin.nosp@m..smi.nosp@m.th@uc.nosp@m.sf.e.nosp@m.du)

For every PDB file given as input, a directory is created containing the interaction graph data. It contains two types of tab-delimited, gzipped files:

<RESNUM>.gz: These files contain the one body energies for each rotamer at the given residue number. The colums are as follows:

1: one body energy 2: amino acid type 3-7: values of the sidechain dihedral angles 1-4

<RESNUM1>-<RESNUM2>.gz: These files contain the two body energy matricies for rotamers at the given residue numbers. There is a row for every rotamer at RESNUM1 and a column for every rotamer at RESNUM2.

Function Documentation

main()

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

References argv, basic::options::OptionKeys::in::file::centroid_input, utility::file::create_directory(), test.T009_Exceptions::e, utility::file::file_exists(), PREcst::fname, create_a3b_hbs::i, basic::init(), create_a3b_hbs::j, create_a3b_hbs::k, basic::options::option, lactamize::outfile, drrafter_rna::output_tag, platform::file::PATH_SEPARATOR(), pyrosetta.distributed.io::pose_from_file, basic::options::OptionKeys::packing::resfile, beta_nonlocal::score_fxn, vancomycin::task, basic::options::TR, basic::options::OptionKeys::inout::dbms::user, and utility_exit_with_message.

Variable Documentation

TR

basic::Tracer TR("apps.ig_dump") ( "apps.ig_dump"  )

static