score interactions with a given ligand More...

#include <devel/init.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/conformation/Residue.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/types.hh>
#include <basic/Tracer.hh>
#include <utility/vector1.hh>
#include <utility/string_util.hh>
#include <protocols/jobdist/Jobs.hh>
#include <protocols/jobdist/standard_mains.hh>
#include <core/import_pose/import_pose.hh>
#include <basic/options/keys/OptionKeys.hh>

Functions
bool	min_energy (const std::pair< core::Real, std::string > &x, const std::pair< core::Real, std::string > &y)

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

Variables
static basic::Tracer	TR ("pilot_apps.score_protein_ligand_interactions")

Detailed Description

score interactions with a given ligand

Author: Noah Ollikainen; Roland A. Pache, PhD

Function Documentation

◆ main()

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

References argv, test.T009_Exceptions::e, pyrosetta.distributed.io::get_score_function(), create_a3b_hbs::i, basic::init(), create_a3b_hbs::j, min_energy(), create_a3b_hbs::nres, beta_nonlocal::pose, pyrosetta.distributed.io::pose_from_file(), beta_nonlocal::score_fxn, utility::to_string(), basic::options::TR, and utility_exit_with_message.

◆ min_energy()

bool min_energy	(	const std::pair< core::Real, std::string > &	x,
		const std::pair< core::Real, std::string > &	y
	)

References x, and predPRE::y.

Referenced by main().

Variable Documentation

◆ TR

basic::Tracer TR("pilot_apps.score_protein_ligand_interactions") ( "pilot_apps.score_protein_ligand_interactions" )

static