protocols::pockets::FingerprintBase Class Reference

#include <Fingerprint.hh>

Public Member Functions
	FingerprintBase ()
virtual	~FingerprintBase ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. More...
void	print_to_file (std::string const &output_filename) const
void	print_to_pdb (std::string const &output_pdbname) const
void	print_to_pdb (std::string const &output_pdbname, numeric::xyzVector< core::Real > const &translation) const
numeric::xyzVector< core::Real >	origin () const
numeric::xyzVector< core::Real >	CoM () const
std::list < spherical_coor_triplet > const &	triplet_fingerprint_data () const
void	CHEAT_CoM (numeric::xyzVector< core::Real > const &inp_CoM)

Protected Attributes
numeric::xyzVector< core::Real >	origin_
std::list< spherical_coor_triplet >	triplet_fingerprint_data_
numeric::xyzVector< core::Real >	CoM_

Friends
class	FingerprintMultifunc
class	DarcParticleSwarmMinimizer

Constructor & Destructor Documentation

protocols::pockets::FingerprintBase::FingerprintBase

(

)

References CoM_, origin_, and numeric::xyzVector< class >::zero().

protocols::pockets::FingerprintBase::~FingerprintBase ( )

virtual

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

Member Function Documentation

void protocols::pockets::FingerprintBase::CHEAT_CoM ( numeric::xyzVector< core::Real > const &  inp_CoM )

inline

numeric::xyzVector<core::Real> protocols::pockets::FingerprintBase::CoM ( ) const

inline

References CoM_.

Referenced by protocols::pockets::PlaidFingerprint::PlaidFingerprint(), and protocols::pockets::PlaidFingerprint::select_conf_and_move_ligand_().

numeric::xyzVector<core::Real> protocols::pockets::FingerprintBase::origin ( ) const

inline

References origin_.

Referenced by protocols::pockets::PlaidFingerprint::dump_oriented_pose_and_fp_to_pdb(), protocols::pockets::PlaidFingerprint::get_oriented_pose(), protocols::pockets::PlaidFingerprint::select_conf_and_move_ligand_(), and protocols::pockets::NonPlaidFingerprint::setup_from_PlaidFingerprint().

void protocols::pockets::FingerprintBase::print_to_file

(

std::string const &

output_filename

)

const

References utility::io::ozstream::clear(), utility::io::ozstream::close(), CoM_, utility::io::ozstream::open(), origin_, triplet_fingerprint_data_, numeric::xyzVector< class >::x(), numeric::xyzVector< class >::y(), and numeric::xyzVector< class >::z().

void protocols::pockets::FingerprintBase::print_to_pdb

(

std::string const &

output_pdbname

)

const

Referenced by protocols::pockets::PlaidFingerprint::dump_oriented_pose_and_fp_to_pdb().

void protocols::pockets::FingerprintBase::print_to_pdb	(	std::string const &	output_pdbname,
		numeric::xyzVector< core::Real > const &	translation
	)		const

References utility::io::ozstream::clear(), utility::io::ozstream::close(), CoM_, protocols::pockets::convert_spherical_coor_triplet_to_cartesian(), utility::io::ozstream::open(), origin_, triplet_fingerprint_data_, numeric::xyzVector< class >::x(), numeric::xyzVector< class >::y(), and numeric::xyzVector< class >::z().

std::list< spherical_coor_triplet > const& protocols::pockets::FingerprintBase::triplet_fingerprint_data ( ) const

inline

References triplet_fingerprint_data_.

Referenced by protocols::pockets::PlaidFingerprint::fp_compare(), protocols::pockets::PlaidFingerprint::fp_compare_deriv(), protocols::pockets::NonPlaidFingerprint::setup_from_PlaidFingerprint(), protocols::pockets::NonPlaidFingerprint::trim_based_on_known_ligand(), and protocols::pockets::PlaidFingerprint::update_rhos_().

Friends And Related Function Documentation

friend class DarcParticleSwarmMinimizer

friend

friend class FingerprintMultifunc

friend

Member Data Documentation

numeric::xyzVector<core::Real> protocols::pockets::FingerprintBase::CoM_

protected

Referenced by CoM(), protocols::pockets::PlaidFingerprint::dump_oriented_pose_and_fp_to_pdb(), FingerprintBase(), print_to_file(), print_to_pdb(), protocols::pockets::PlaidFingerprint::select_conf_and_move_ligand_(), protocols::pockets::NonPlaidFingerprint::set_origin_away_from_eggshell(), protocols::pockets::NonPlaidFingerprint::set_origin_away_from_eggshell_plane(), protocols::pockets::NonPlaidFingerprint::set_origin_away_from_protein_center(), protocols::pockets::NonPlaidFingerprint::set_origin_from_residue(), protocols::pockets::NonPlaidFingerprint::setup_from_eggshell_pdb_file(), protocols::pockets::NonPlaidFingerprint::setup_from_eggshell_triplet_file(), protocols::pockets::NonPlaidFingerprint::setup_from_EggshellGrid(), protocols::pockets::NonPlaidFingerprint::setup_from_PocketGrid(), protocols::pockets::NonPlaidFingerprint::setup_from_PocketGrid_and_known_ligand(), protocols::pockets::NonPlaidFingerprint::setup_from_PocketGrid_using_bound_ligand(), protocols::pockets::NonPlaidFingerprint::trim_based_on_known_ligand(), and protocols::pockets::NonPlaidFingerprint::write_eggshell_to_pdb_file().

numeric::xyzVector<core::Real> protocols::pockets::FingerprintBase::origin_

protected

Referenced by protocols::pockets::NonPlaidFingerprint::convert_cart_to_spherical_and_round(), protocols::pockets::NonPlaidFingerprint::convert_spherical_list_to_cartesian_list(), protocols::pockets::PlaidFingerprint::dump_oriented_pose_and_fp_to_pdb(), FingerprintBase(), protocols::pockets::PlaidFingerprint::get_oriented_pose(), protocols::pockets::NonPlaidFingerprint::get_Rvalue(), origin(), print_to_file(), print_to_pdb(), protocols::pockets::PlaidFingerprint::select_conf_and_move_ligand_(), protocols::pockets::NonPlaidFingerprint::set_origin_away_from_eggshell(), protocols::pockets::NonPlaidFingerprint::set_origin_away_from_eggshell_plane(), protocols::pockets::NonPlaidFingerprint::set_origin_away_from_protein_center(), protocols::pockets::NonPlaidFingerprint::set_origin_from_residue(), protocols::pockets::NonPlaidFingerprint::setup_from_eggshell_pdb_file(), protocols::pockets::NonPlaidFingerprint::setup_from_eggshell_triplet_file(), protocols::pockets::NonPlaidFingerprint::setup_from_EggshellGrid(), protocols::pockets::NonPlaidFingerprint::setup_from_PlaidFingerprint(), protocols::pockets::NonPlaidFingerprint::trim_based_on_known_ligand(), protocols::pockets::PlaidFingerprint::update_rhos_(), and protocols::pockets::NonPlaidFingerprint::write_eggshell_to_pdb_file().

std::list< spherical_coor_triplet > protocols::pockets::FingerprintBase::triplet_fingerprint_data_

protected

Referenced by protocols::pockets::PlaidFingerprint::fp_compare(), protocols::pockets::PlaidFingerprint::fp_compare_deriv(), print_to_file(), print_to_pdb(), protocols::pockets::NonPlaidFingerprint::setup_from_eggshell_pdb_file(), protocols::pockets::NonPlaidFingerprint::setup_from_eggshell_triplet_file(), protocols::pockets::NonPlaidFingerprint::setup_from_EggshellGrid(), protocols::pockets::NonPlaidFingerprint::setup_from_PlaidFingerprint(), protocols::pockets::NonPlaidFingerprint::trim_based_on_known_ligand(), triplet_fingerprint_data(), and protocols::pockets::PlaidFingerprint::update_rhos_().

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The documentation for this class was generated from the following files:

• src/protocols/pockets/Fingerprint.hh
• src/protocols/pockets/Fingerprint.cc