gen_lig_grids.cc File Reference

generate matcher grids for a protein with a ligand More...

#include <iostream>
#include <map>
#include <string>
#include <devel/init.hh>
#include <core/types.hh>
#include <core/pose/Pose.hh>
#include <core/conformation/Residue.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/option_macros.hh>
#include <basic/Tracer.hh>
#include <utility/file/FileName.hh>
#include <ObjexxFCL/format.hh>
#include <utility/exit.hh>
#include <core/import_pose/import_pose.hh>
#include <core/scoring/packstat/types.hh>
#include <utility/vector1.hh>
#include <fstream>
#include <utility/excn/Exceptions.hh>

Functions
static thread_local basic::Tracer	TR ("apps.public.match.gen_lig_grids")
void	assure (std::ifstream &in, const char *filename="")
void	assure (std::ofstream &in, const char *filename="")
int	main (int argc, char *argv[])

Detailed Description

generate matcher grids for a protein with a ligand

Author

Yuan Liu flags example -ignore_unrecognized_res -grid_delta 0.5 -grid_lig_cutoff 4.0 -grid_bb_cutoff 2.25 -grid_active_res_cutoff 5.0

Function Documentation

void assure ( std::ifstream &  in, const char *  filename = ""  )

inline

References TR(), and utility_exit_with_message.

Referenced by main().

void assure ( std::ofstream &  in, const char *  filename = ""  )

inline

References test.G202_Module_PythonPDB::filename, TR(), and utility_exit_with_message.

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

References assure(), utility::io::oc::cout, basic::options::OptionKeys::cp::cutoff, basic::Tracer::Error, utility::options::OptionKeys::options::exit, ObjexxFCL::getline(), devel::init(), basic::options::OptionKeys::frags::j, numeric::xyzVector< typename >::length_squared(), line, utility::excn::EXCN_Base::msg(), NEW_OPT, option, app.delta_score_per_mutation::res, in::file::s(), revert_app::threshold, TR(), basic::options::OptionKeys::inout::dbms::user, utility_exit_with_message, x(), basic::options::OptionKeys::in::file::xyz, y(), and z().

static thread_local basic::Tracer TR ( "apps.public.match.gen_lig_grids"  )

static

Referenced by assure(), and main().