peptoid_rotamer_prediction_benchmark.cc File Reference

#include <protocols/moves/Mover.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <protocols/moves/MoverContainer.hh>
#include <protocols/moves/PyMOLMover.hh>
#include <protocols/minimization_packing/MinMover.hh>
#include <protocols/simple_moves/ScoreMover.hh>
#include <protocols/minimization_packing/PackRotamersMover.hh>
#include <protocols/simple_moves/CyclizationMover.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/EnergyGraph.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/conformation/Residue.hh>
#include <core/chemical/ResidueType.hh>
#include <core/chemical/VariantType.hh>
#include <utility/graph/Graph.hh>
#include <core/pack/task/operation/TaskOperations.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pack/dunbrack/RotamerLibrary.hh>
#include <core/pack/dunbrack/DunbrackRotamer.hh>
#include <core/pack/rotamers/SingleResidueRotamerLibrary.hh>
#include <core/pack/rotamers/SingleResiduePeptoidLibrary.hh>
#include <core/pack/rotamers/RotamericSingleResiduePeptoidLibrary.tmpl.hh>
#include <devel/init.hh>
#include <basic/Tracer.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/run.OptionKeys.gen.hh>
#include <basic/options/keys/cyclization.OptionKeys.gen.hh>
#include <basic/options/keys/packing.OptionKeys.gen.hh>
#include <basic/database/open.hh>
#include <numeric/angle.functions.hh>
#include <sstream>
#include <iomanip>
#include <map>

Classes
class	PeptoidRotamerRecoverer

Typedefs
typedef utility::pointer::owning_ptr< PeptoidRotamerRecoverer >	PeptoidRotamerRecovererOP

Functions
core::Real	get_symm_corrected_angle (core::Size chi_num, core::conformation::Residue res)
core::Real	angle_diff (core::Real a1, core::Real a2)
core::Real	calc_dist (core::conformation::Residue res1, core::conformation::Residue res2)
int	main (int argc, char *argv[])

Variables
static basic::Tracer	TR ("PeptoidRotamerRecoverer")
basic::options::BooleanOptionKey const	cyclic ("cyclic")
basic::options::IntegerVectorOptionKey const	chains_to_compare ("chains_to_compare")

Typedef Documentation

PeptoidRotamerRecovererOP

typedef utility::pointer::owning_ptr< PeptoidRotamerRecoverer > PeptoidRotamerRecovererOP

Function Documentation

angle_diff()

core::Real angle_diff	(	core::Real	a1,
		core::Real	a2
	)

References docking::a1, docking::a2, and numeric::principal_angle_degrees().

Referenced by PeptoidRotamerRecoverer::apply(), and calc_dist().

calc_dist()

core::Real calc_dist	(	core::conformation::Residue	res1,
		core::conformation::Residue	res2
	)

References angle_diff(), get_symm_corrected_angle(), create_a3b_hbs::i, ObjexxFCL::pow(), erraser_analysis::res1, erraser_analysis::res2, and sd().

get_symm_corrected_angle()

core::Real get_symm_corrected_angle	(	core::Size	chi_num,
		core::conformation::Residue	res
	)

References numeric::nonnegative_principal_angle_degrees(), and res.

Referenced by PeptoidRotamerRecoverer::apply(), and calc_dist().

main()

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

References argv, chains_to_compare, basic::options::OptionKeys::cyclization::chains_to_cyclize, cyclic, create_a3b_hbs::i, basic::init(), option, PeptoidRotamerRecoverer::PeptoidRotamerRecoverer(), subloop_histogram::size, sm, TR, basic::options::OptionKeys::inout::dbms::user, and value.

Variable Documentation

chains_to_compare

basic::options::IntegerVectorOptionKey const chains_to_compare("chains_to_compare")

(

"chains_to_compare"

)

Referenced by PeptoidRotamerRecoverer::apply(), and main().

cyclic

basic::options::BooleanOptionKey const cyclic("cyclic")

(

"cyclic"

)

Referenced by main().

TR

basic::Tracer TR("PeptoidRotamerRecoverer") ( "PeptoidRotamerRecoverer"  )

static

Referenced by PeptoidRotamerRecoverer::apply(), and main().