packstat.cc File Reference

#include <core/scoring/packstat/types.hh>
#include <core/scoring/packstat/SimplePDB_Atom.hh>
#include <core/scoring/packstat/SimplePDB.hh>
#include <core/scoring/packstat/AtomRadiusMap.hh>
#include <core/scoring/packstat/compute_sasa.hh>
#include <protocols/analysis/PackStatMover.hh>
#include <devel/init.hh>
#include <core/types.hh>
#include <basic/options/option.hh>
#include <basic/Tracer.hh>
#include <utility/vector1.hh>
#include <utility/file/FileName.hh>
#include <utility/io/izstream.hh>
#include <utility/io/ozstream.hh>
#include <iostream>
#include <fstream>
#include <sstream>
#include <string>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/packstat.OptionKeys.gen.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <ObjexxFCL/format.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <utility/excn/Exceptions.hh>

Functions
static THREAD_LOCAL basic::Tracer	TRps ("packstat")
std::string	base_name (const std::string &str)
std::string	get_out_tag (std::string fname)
void	output_packstat_pdb (std::string fname, utility::vector1< core::Real > const &res_scores)
void	output_packstat (std::string fname)
int	main (int argc, char *argv[])

Function Documentation

std::string base_name ( const std::string &  str )

inline

References begin, and basic::options::OptionKeys::cutoutdomain::end.

Referenced by get_out_tag().

std::string get_out_tag

(

std::string

fname

)

References base_name(), basic::Tracer::Error, basic::options::OptionKeys::mp::transform::transform, and TRps().

Referenced by output_packstat_pdb().

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

References utility::io::oc::cout, devel::init(), in::file::l(), basic::options::OptionKeys::in::file::list, utility::excn::EXCN_Base::msg(), out::nooutput(), option, options, out::output(), output_packstat(), test.Workshop6test::pack_mover, basic::options::OptionKeys::packstat::packstat, in::file::s(), in::file::silent(), and basic::options::OptionKeys::inout::dbms::user.

void output_packstat

(

std::string

fname

)

References BuildPackagedBindings::format, basic::options::OptionKeys::in::in, basic::options::OptionKeys::packstat::include_water, basic::options::OptionKeys::frags::j, option, options, app.surface_docking.surface_docking::opts, output_packstat_pdb(), basic::options::OptionKeys::packstat::oversample, basic::options::OptionKeys::packstat::packstat, basic::options::OptionKeys::packstat::packstat_pdb, basic::options::OptionKeys::in::path::pdb, test.T500_Packing::pr, basic::options::OptionKeys::packstat::raw_stats, basic::options::OptionKeys::holes::residue_scores, and TRps().

Referenced by main().

void output_packstat_pdb	(	std::string	fname,
		utility::vector1< core::Real > const &	res_scores
	)

References basic::options::OptionKeys::packstat::cavity_burial_probe_radius, utility::io::oc::cerr, utility::io::ozstream::close(), basic::options::OptionKeys::packstat::cluster_min_volume, clean_pdb_keep_ligand::count, utility::io::oc::cout, ObjexxFCL::format::F(), BuildPackagedBindings::format, get_out_tag(), basic::options::OptionKeys::in::in, basic::options::OptionKeys::frags::j, basic::options::OptionKeys::packstat::min_cav_ball_radius, basic::options::OptionKeys::packstat::min_cluster_overlap, basic::options::OptionKeys::packstat::min_surface_accessibility, option, options, app.surface_docking.surface_docking::opts, basic::options::OptionKeys::canonical_sampling::out::out, basic::options::OptionKeys::packstat::packstat, basic::options::OptionKeys::in::path::pdb, test.T500_Packing::pr, clean_pdb_keep_ligand::resnum, basic::options::OptionKeys::packstat::surface_accessibility, and TRps().

Referenced by output_packstat().

static THREAD_LOCAL basic::Tracer TRps ( "packstat"  )

static

Referenced by get_out_tag(), output_packstat(), and output_packstat_pdb().