protocols::pockets::DarcParticleSwarmMinimizer Class Reference

#include <DarcParticleSwarmMinimizer.hh>

Inheritance diagram for protocols::pockets::DarcParticleSwarmMinimizer:

Collaboration diagram for protocols::pockets::DarcParticleSwarmMinimizer:

Public Member Functions
	DarcParticleSwarmMinimizer (NonPlaidFingerprint &nfp_in, PlaidFingerprint &pfp_in, core::Real const &missing_point_weight, core::Real const &steric_weight, core::Real const &extra_point_weight, core::optimization::Multivec p_min, core::optimization::Multivec p_max)
	~DarcParticleSwarmMinimizer ()
void	score_all_particles (core::optimization::Multifunc &f_fitness, core::optimization::ParticleOPs &particles)
Public Member Functions inherited from core::optimization::ParticleSwarmMinimizer
	ParticleSwarmMinimizer (Multivec p_min, Multivec p_max)
virtual	~ParticleSwarmMinimizer ()
ParticleOPs	run (Size num_cycles, Multifunc &f_fitness, Size num_part=50)
ParticleOPs	run (Size num_cycles, Multifunc &f_fitness, Size num_part, Multivec init_values)
void	run (Size num_cycles, Multifunc &f_fitness, ParticleOPs &particles)
void	print_particles (ParticleOPs &particles, std::string header)
	helper function for displaying current particle information; calls the output operator on each particle More...

Private Member Functions
void	fill_atom_arrays_ (core::Size particle_inx, core::conformation::ResidueCOP ligand_rsd)
core::Real	DarcPSO_fp_compare_ (core::Size particle_inx, core::Real const &missing_point_weight, core::Real const &steric_weight, core::Real const &extra_point_weight)

Private Attributes
NonPlaidFingerprint &	nfp_
PlaidFingerprint &	pfp_
core::Real	missing_pt_
core::Real	steric_
core::Real	extra_pt_
core::Size	ligand_natoms_

Detailed Description

Definition at line 30 of file DarcParticleSwarmMinimizer.hh.

Constructor & Destructor Documentation

protocols::pockets::DarcParticleSwarmMinimizer::DarcParticleSwarmMinimizer ( NonPlaidFingerprint &  nfp_in, PlaidFingerprint &  pfp_in, core::Real const &  missing_point_weight, core::Real const &  steric_weight, core::Real const &  extra_point_weight, core::optimization::Multivec  p_min, core::optimization::Multivec  p_max  )

inline

Definition at line 35 of file DarcParticleSwarmMinimizer.hh.

protocols::pockets::DarcParticleSwarmMinimizer::~DarcParticleSwarmMinimizer ( )

inline

Definition at line 45 of file DarcParticleSwarmMinimizer.hh.

Member Function Documentation

core::Real protocols::pockets::DarcParticleSwarmMinimizer::DarcPSO_fp_compare_ ( core::Size  particle_inx, core::Real const &  missing_point_weight, core::Real const &  steric_weight, core::Real const &  extra_point_weight  )

private

Definition at line 157 of file DarcParticleSwarmMinimizer.cc.

References protocols::pockets::Find_Closest_Intersect_SQ().

void protocols::pockets::DarcParticleSwarmMinimizer::fill_atom_arrays_ ( core::Size  particle_inx, core::conformation::ResidueCOP  ligand_rsd  )

private

Definition at line 97 of file DarcParticleSwarmMinimizer.cc.

References protocols::pockets::convert_cartesian_to_spherical_coor_triplet(), protocols::pockets::spherical_coor_triplet::phi, and protocols::pockets::spherical_coor_triplet::psi.

void protocols::pockets::DarcParticleSwarmMinimizer::score_all_particles ( core::optimization::Multifunc &  f_fitness, core::optimization::ParticleOPs &  particles  )

virtual

Reimplemented from core::optimization::ParticleSwarmMinimizer.

Definition at line 41 of file DarcParticleSwarmMinimizer.cc.

References protocols::forge::build::SegmentInsertConnectionScheme::N.

Member Data Documentation

core::Real protocols::pockets::DarcParticleSwarmMinimizer::extra_pt_

private

Definition at line 59 of file DarcParticleSwarmMinimizer.hh.

core::Size protocols::pockets::DarcParticleSwarmMinimizer::ligand_natoms_

private

Definition at line 60 of file DarcParticleSwarmMinimizer.hh.

core::Real protocols::pockets::DarcParticleSwarmMinimizer::missing_pt_

private

Definition at line 57 of file DarcParticleSwarmMinimizer.hh.

NonPlaidFingerprint& protocols::pockets::DarcParticleSwarmMinimizer::nfp_

private

Definition at line 55 of file DarcParticleSwarmMinimizer.hh.

PlaidFingerprint& protocols::pockets::DarcParticleSwarmMinimizer::pfp_

private

Definition at line 56 of file DarcParticleSwarmMinimizer.hh.

core::Real protocols::pockets::DarcParticleSwarmMinimizer::steric_

private

Definition at line 58 of file DarcParticleSwarmMinimizer.hh.

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

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