protocols::pockets::FingerprintBase Class Reference

#include <Fingerprint.hh>

Inheritance diagram for protocols::pockets::FingerprintBase:

Collaboration diagram for protocols::pockets::FingerprintBase:

Public Member Functions
	FingerprintBase ()
virtual	~FingerprintBase ()
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

Detailed Description

Definition at line 58 of file Fingerprint.hh.

Constructor & Destructor Documentation

protocols::pockets::FingerprintBase::FingerprintBase

(

)

Definition at line 59 of file Fingerprint.cc.

References CoM_, and origin_.

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

virtual

Auto-generated virtual destructor

Definition at line 67 of file Fingerprint.cc.

Member Function Documentation

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

inline

Definition at line 82 of file Fingerprint.hh.

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

inline

Definition at line 77 of file Fingerprint.hh.

References CoM_.

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

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

inline

Definition at line 75 of file Fingerprint.hh.

References origin_.

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

void protocols::pockets::FingerprintBase::print_to_file

(

std::string const &

output_filename)

const

Definition at line 69 of file Fingerprint.cc.

References CoM_, origin_, and triplet_fingerprint_data_.

void protocols::pockets::FingerprintBase::print_to_pdb

(

std::string const &

output_pdbname)

const

Definition at line 84 of file Fingerprint.cc.

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

Definition at line 89 of file Fingerprint.cc.

References CoM_, protocols::pockets::convert_spherical_coor_triplet_to_cartesian(), origin_, and triplet_fingerprint_data_.

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

inline

Definition at line 79 of file Fingerprint.hh.

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

Definition at line 61 of file Fingerprint.hh.

friend class FingerprintMultifunc

friend

Definition at line 60 of file Fingerprint.hh.

Member Data Documentation

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

protected

Definition at line 87 of file Fingerprint.hh.

Referenced by CoM(), protocols::pockets::PlaidFingerprint::dump_oriented_pose_and_fp_to_pdb(), FingerprintBase(), protocols::pockets::PlaidFingerprint::move_ligand_(), print_to_file(), print_to_pdb(), 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::setup_from_eggshell_pdb_file(), protocols::pockets::NonPlaidFingerprint::setup_from_eggshell_triplet_file(), protocols::pockets::NonPlaidFingerprint::setup_from_PocketGrid(), 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

Definition at line 82 of file Fingerprint.hh.

Referenced by protocols::pockets::PlaidFingerprint::dump_oriented_pose_and_fp_to_pdb(), FingerprintBase(), protocols::pockets::PlaidFingerprint::get_oriented_pose(), protocols::pockets::NonPlaidFingerprint::get_Rvalue(), protocols::pockets::PlaidFingerprint::move_ligand_(), origin(), print_to_file(), print_to_pdb(), 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::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

Definition at line 86 of file Fingerprint.hh.

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