Inheritance diagram for zinc_stats::ZincStatisticGenerator:

Public Member Functions
	ZincStatisticGenerator ()

void	initialize_from_options ()

numeric::xyzVector< core::Real >	get_local_zn_coords (core::conformation::Residue const &res, numeric::xyzVector< core::Real > zn_coords)

utility::vector1 < protocols::sewing::hashing::LigandCoordInfo >	get_local_zn_positions_for_residue (core::pose::Pose &pose, core::Size ligand_resnum, char secstruct)

void	recursively_model_rotamer_chis (core::pose::Pose &pose, core::Size resnum, core::Size current_chi, utility::fixedsizearray1< core::Real, 4 > &all_chi_angle_values, core::pack::dunbrack::DunbrackRotamerSampleData current_rotamer, utility::vector1< protocols::sewing::hashing::LigandCoordInfo > &output)

void	mutate_residue (core::pose::Pose &pose, core::Size res_position, std::string target_res_name)

std::map< char, utility::vector1 < protocols::sewing::hashing::LigandCoordInfo > >	iterate_over_residues (core::pose::Pose &pose)

void	output_file (std::string prefix, utility::vector1< protocols::sewing::hashing::LigandCoordInfo > coords)

Public Member Functions inherited from utility::VirtualBase
	VirtualBase ()=default
	Default constructor. More...

virtual	~VirtualBase ()=default
	The virtual destructor is one of the main reasons for the VirtualBase class. More...

	VirtualBase (VirtualBase const &)=default

	VirtualBase (VirtualBase &&)=default

VirtualBase &	operator= (VirtualBase const &)=default

VirtualBase &	operator= (VirtualBase &&)=default

Private Attributes
core::Real	sampling_range_ = 1

core::Real	sampling_increment_ = 0.1

bool	allow_de_ = false

bool	allow_his_ = true

std::string	allowed_secstruct_ = "H"

std::string	base_filename_ = "stats.txt"

Constructor & Destructor Documentation

zinc_stats::ZincStatisticGenerator::ZincStatisticGenerator ( )

inline

Member Function Documentation

numeric::xyzVector< core::Real > zinc_stats::ZincStatisticGenerator::get_local_zn_coords	(	core::conformation::Residue const &	res,
		numeric::xyzVector< core::Real >	zn_coords
	)

inline

Referenced by recursively_model_rotamer_chis().

utility::vector1< protocols::sewing::hashing::LigandCoordInfo > zinc_stats::ZincStatisticGenerator::get_local_zn_positions_for_residue	(	core::pose::Pose &	pose,
		core::Size	ligand_resnum,
		char	secstruct
	)

inline

References allow_de_, allow_his_, utility::pointer::dynamic_pointer_cast(), mutate_residue(), and recursively_model_rotamer_chis().

Referenced by iterate_over_residues().

void zinc_stats::ZincStatisticGenerator::initialize_from_options ( )

inline

References local::allow_de, allow_de_, local::allow_his, allow_his_, allowed_secstruct_, base_filename_, basic::options::option, local::output_name, local::sampling_increment, sampling_increment_, local::sampling_range, sampling_range_, and local::secstruct.

Referenced by main().

std::map< char, utility::vector1< protocols::sewing::hashing::LigandCoordInfo > > zinc_stats::ZincStatisticGenerator::iterate_over_residues ( core::pose::Pose & pose )

inline

References allowed_secstruct_, get_local_zn_positions_for_residue(), test.T150_PyMOL_Integration::i, clean_pdb_keep_ligand::resnum, and local::secstruct.

Referenced by main().

void zinc_stats::ZincStatisticGenerator::mutate_residue	(	core::pose::Pose &	pose,
		core::Size	res_position,
		std::string	target_res_name
	)

inline

Referenced by get_local_zn_positions_for_residue().

void zinc_stats::ZincStatisticGenerator::output_file	(	std::string	prefix,
		utility::vector1< protocols::sewing::hashing::LigandCoordInfo >	coords
	)

inline

References base_filename_, utility::io::ozstream::close(), utility::file::file_exists(), utility::io::ozstream::flush(), utility::io::ozstream::open(), basic::options::OptionKeys::cp::output, basic::options::OptionKeys::make_mainchain_potential::output_filename, utility::to_string(), TR, numeric::xyzVector< typename >::x(), numeric::xyzVector< typename >::y(), and numeric::xyzVector< typename >::z().

Referenced by main().

void zinc_stats::ZincStatisticGenerator::recursively_model_rotamer_chis	(	core::pose::Pose &	pose,
		core::Size	resnum,
		core::Size	current_chi,
		utility::fixedsizearray1< core::Real, 4 > &	all_chi_angle_values,
		core::pack::dunbrack::DunbrackRotamerSampleData	current_rotamer,
		utility::vector1< protocols::sewing::hashing::LigandCoordInfo > &	output
	)