hshash_utils.cc File Reference

utilites for working with hotspot hash files Functions: 1) Make a subset of a hash based on a percentage or absolute score cutoff 2) Make a list of # of hotspots within 8A of a target residue. Useful for mapping hotspot density onto a target. See RLC's pymol scripts data2bfactor.py and color_b.py More...

#include <devel/init.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/conformation/Residue.hh>
#include <core/scoring/hbonds/HBondOptions.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <basic/options/option.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/util.hh>
#include <protocols/hotspot_hashing/HotspotStubSet.hh>
#include <protocols/hotspot_hashing/HotspotStub.hh>
#include <basic/Tracer.hh>
#include <utility/exit.hh>
#include <utility/io/ozstream.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/hotspot.OptionKeys.gen.hh>
#include <basic/options/keys/score.OptionKeys.gen.hh>
#include <cmath>
#include <core/import_pose/import_pose.hh>
#include <utility/vector1.hh>

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

Variables
static basic::Tracer	TR ("pilot_apps.jcorn.hshash_utils")

Detailed Description

utilites for working with hotspot hash files Functions: 1) Make a subset of a hash based on a percentage or absolute score cutoff 2) Make a list of # of hotspots within 8A of a target residue. Useful for mapping hotspot density onto a target. See RLC's pymol scripts data2bfactor.py and color_b.py

Author

Jacob Corn @created May 2008 @usage hshash_utils [-s <existing hash file> ] [-residue <Rosetta Residue name3>] [-scorecut <% cut or absolute score>] [-o <output filename>] [-target <target filename>] -s hotspot.stubs -scorecut 0.01 --> top 1% of each residue type in hotspot.stubs -s hotspot.stubs -target target.pdb --> hotspot density list

Function Documentation

main()

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

References amino_acids::amino_acids, argv, utility::io::ozstream::close(), hotspot::cluster(), hotspot::colonyE(), hotspot::density(), build_jacobian::distance, ObjexxFCL::format::E(), test.T009_Exceptions::e, end, detail::find(), basic::options::OptionKeys::hotspot::fxnal_group, hotspot::fxnal_group(), hotspot::hashfile(), create_a3b_hbs::i, basic::init(), numeric::log(), basic::options::OptionKeys::frags::contacts::neighbors, out::file::o(), utility::io::ozstream::open(), OPT, option, options, erraser_single_res_analysis::out, score::patch(), pyrosetta.distributed.io::pose_from_file, ObjexxFCL::pow(), hotspot::rescore(), hotspot::residue(), predPRE::resnum, loops_kic::rms, hotspot::rms_hotspot(), hotspot::rms_hotspot_res(), hotspot::rms_target(), in::file::s(), hotspot::sc_only(), basic::options::OptionKeys::ddg::score_cutoff, out::scorecut(), oop_conformations::scorefxn, basic::options::OptionKeys::frags::scoring::scoring, spectral_cluster_kmeans_adaptive_kernel_density_bb_dependent_rotlib::sigma, basic::options::start_files(), stub(), hotspot::target(), basic::options::OptionKeys::pose_metrics::shobuns::tgt_res, TR, basic::options::OptionKeys::inout::dbms::user, utility_exit_with_message, hotspot::weighted_density(), and score::weights().

Variable Documentation

TR

basic::Tracer TR("pilot_apps.jcorn.hshash_utils") ( "pilot_apps.jcorn.hshash_utils"  )

static

Referenced by main().