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

#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 <ObjexxFCL/format.hh>
#include <utility/exit.hh>
#include <core/import_pose/import_pose.hh>
#include <utility/vector1.hh>
#include <fstream>
#include <utility/excn/Exceptions.hh>

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

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

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

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

Detailed Description

generate matcher grids for a protein with a ligand

Author: Yuan Liu @detail 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

◆ assure() [1/2]

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

inline

References lactamize::filename, TR, and utility_exit_with_message.

Referenced by main().

◆ assure() [2/2]

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

inline

References lactamize::filename, TR, and utility_exit_with_message.

◆ main()

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

References argv, assure(), extract_by_sidechain_sasa_score::cutoff, 3d_histogram::dx, 3d_histogram::dy, 3d_histogram::dz, test.T009_Exceptions::e, basic::Tracer::Error, utility::options::OptionKeys::options::exit, kmeans_adaptive_kernel_density_bb_dependent_rotlib::flag, getline(), create_a3b_hbs::i, basic::init(), enumerate_junctions::int, create_a3b_hbs::j, create_a3b_hbs::k, numeric::xyzVector< T >::length_squared(), line, kmeans_adaptive_kernel_density_bb_dependent_rotlib::m, kmeans_adaptive_kernel_density_bb_dependent_rotlib::n, NEW_OPT, option, pyrosetta.distributed.io::pose_from_file(), res, in::file::s(), subloop_histogram::size, revert_app::threshold, TR, basic::options::OptionKeys::inout::dbms::user, utility_exit_with_message, x, xx, basic::options::OptionKeys::in::file::xyz, predPRE::y, yy, predPRE::z, and test.T110_numeric::zz.

Variable Documentation

◆ TR

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

static

Referenced by assure(), and main().

Functions