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Public Member Functions | Private Attributes | Friends | List of all members
protocols::ligand_docking::ga_ligand_dock::LigandConformer Class Reference

#include <LigandConformer.hh>

Inheritance diagram for protocols::ligand_docking::ga_ligand_dock::LigandConformer:
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Public Member Functions

 LigandConformer ()
 
 ~LigandConformer () override
 
 LigandConformer (core::pose::PoseCOP pose, utility::vector1< core::Size > const &ligids, utility::vector1< core::Size > movingscs, bool freeze_ligand_backbone=false, bool freeze_ligand=false)
 
void init_params ()
 
void initialize (core::pose::PoseCOP pose, utility::vector1< core::Size > const &ligids, utility::vector1< core::Size > movingscs, bool freeze_ligand_backbone, bool freeze_ligand)
 
bool defined () const
 
void update_conf (core::pose::PoseCOP pose)
 
void update_ligand_conf (core::pose::PoseCOP pose)
 
void to_pose (core::pose::PoseOP pose) const
 
void to_minipose (core::pose::PoseOP pose, LigandConformer &minilig) const
 create a reduced pose representation (to be used in minimization) More...
 
void update_conf_from_minipose (core::pose::PoseCOP pose)
 update internal information from the reduced pose representation More...
 
numeric::Quaternion< core::Real > const quat () const
 
numeric::xyzVector< core::Real > const trans () const
 
utility::vector1< core::Vector > const & ligand_xyz ()
 
core::Real ligand_rg () const
 
core::conformation::Residue ligand_residue (core::Size ires) const
 
core::conformation::Residue protein_residue (core::Size ires) const
 
core::pose::PoseOP receptor () const
 
utility::vector1< core::Sizeligand_ids () const
 
utility::vector1< core::Real > const & get_ligandchis () const
 
core::Real get_ligandchi (core::Size ichi) const
 
void set_ligandchi (core::Size ichi, core::Real value)
 
core::Size n_ligandchis () const
 
utility::vector1< core::Size > const & moving_scs () const
 
void set_moving_scs (utility::vector1< core::Size > setting)
 
void set_protein_restype (core::Size ires, core::chemical::ResidueTypeCOP restype)
 
void set_protein_chis (core::Size ires, utility::vector1< core::Real > const &newchis)
 
void set_sample_ring_conformers (bool setting)
 
bool sample_ring_conformers () const
 
core::chemical::ResidueTypeCOP get_protein_restype (core::Size ires) const
 
utility::vector1< core::Realget_protein_chis (core::Size ires) const
 
void randomize (core::Real transmax)
 
void sample_conformation (core::Real transmax, TorsionSamplerCOP const &sampler)
 
void set_rotwidth (core::Real setting)
 
void set_transwidth (core::Real setting)
 
void set_chiwidth (core::Real setting)
 
void set_torsmutrate (core::Real setting)
 
void set_rtmutrate (core::Real setting)
 
void assign_ligand_trans (core::Vector transv)
 
void score (core::Real scorein)
 
core::Real score () const
 
void density_score (core::Real scorein)
 
core::Real density_score () const
 
void rms (core::Real rmsin)
 
core::Real rms () const
 
void dump_pose (std::string pdbname) const
 
void set_generation_tag (std::string tag)
 
std::string generation_tag () const
 
std::string to_string () const
 
core::kinematics::FoldTree const & get_reference_ft () const
 
core::Size get_jumpid () const
 
bool is_ligand_terminal () const
 
std::string ligand_typename () const
 
std::string ligand_typename (core::Size i) const
 
void set_negTds (core::Real inval)
 
core::Real neg_Tds () const
 
core::pose::PoseCOP get_ref_pose () const
 
void update_ligchi_types (core::conformation::Residue const &ligres)
 
TorsionType const & get_ligchi_type (core::Size ndx) const
 
utility::vector1< TorsionType > const & get_ligchi_types () const
 
void superimpose_to_ref_pose (utility::vector1< core::id::AtomID > const &ids)
 
void set_has_density_map (bool setting)
 
bool has_density_map () const
 
bool is_ligand_frozen () const
 
bool is_ligand_bb_frozen () const
 

Private Attributes

core::pose::PoseCOP ref_pose_
 
core::pose::PoseCOP ref_pose_ligand_
 
utility::vector1< core::Sizeligids_
 
utility::vector1< core::Sizemovingscs_
 
utility::vector1< core::chemical::ResidueTypeCOPproteinrestypes_
 
utility::vector1< utility::vector1< core::Real > > proteinchis_
 
bool sample_ring_conformers_
 
bool freeze_ligand_backbone_
 
bool freeze_ligand_
 
core::Real score_
 
core::Real density_score_
 
core::Real rms_
 
utility::vector1< core::Realrb_
 
utility::vector1< core::Realligandchis_
 
utility::vector1< TorsionTypeligandchi_types_
 
utility::vector1< core::id::TorsionIDligandtorsionids_
 
std::map< core::Size, core::chemical::ResidueTypeCOPligid_restype_map_
 
utility::vector1< core::Realligandnus_
 
utility::vector1< core::Realligandtaus_
 
core::Real rg_
 
core::Size jumpid_
 
bool ligandxyz_synced_
 
utility::vector1< core::Vectorligandxyz_
 
core::Real torsmutationRate_
 
core::Real rtmutationRate_
 
core::Real transmutWidth_
 
core::Real rotmutWidth_
 
core::Real ligchimutWidth_
 
std::string generation_tag_
 
utility::vector1< std::string > ligand_typenames_
 
core::Real negTdS_
 
bool has_density_map_ = false
 

Friends

LigandConformer mutate (LigandConformer const &l)
 
LigandConformer crossover (LigandConformer const &l1, LigandConformer const &l2)
 
core::Real distance_fast (LigandConformer &gene1, LigandConformer &gene2)
 
core::Real distance_slow (LigandConformer &gene1, LigandConformer &gene2)
 
std::pair< core::Real, core::Realdistance_internal (LigandConformer const &gene1, LigandConformer const &gene2)
 

Constructor & Destructor Documentation

◆ LigandConformer() [1/2]

protocols::ligand_docking::ga_ligand_dock::LigandConformer::LigandConformer ( )

References init_params().

◆ ~LigandConformer()

protocols::ligand_docking::ga_ligand_dock::LigandConformer::~LigandConformer ( )
override

◆ LigandConformer() [2/2]

protocols::ligand_docking::ga_ligand_dock::LigandConformer::LigandConformer ( core::pose::PoseCOP  pose,
utility::vector1< core::Size > const &  ligids,
utility::vector1< core::Size movingscs,
bool  freeze_ligand_backbone = false,
bool  freeze_ligand = false 
)

References init_params(), and initialize().

Member Function Documentation

◆ assign_ligand_trans()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::assign_ligand_trans ( core::Vector  transv)

◆ defined()

bool protocols::ligand_docking::ga_ligand_dock::LigandConformer::defined ( ) const
inline

◆ density_score() [1/2]

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::density_score ( ) const
inline

References density_score_.

◆ density_score() [2/2]

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::density_score ( core::Real  scorein)
inline

◆ dump_pose()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::dump_pose ( std::string  pdbname) const

◆ generation_tag()

std::string protocols::ligand_docking::ga_ligand_dock::LigandConformer::generation_tag ( ) const
inline

◆ get_jumpid()

core::Size protocols::ligand_docking::ga_ligand_dock::LigandConformer::get_jumpid ( ) const
inline

◆ get_ligandchi()

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::get_ligandchi ( core::Size  ichi) const
inline

References ligandchis_.

◆ get_ligandchis()

utility::vector1< core::Real > const& protocols::ligand_docking::ga_ligand_dock::LigandConformer::get_ligandchis ( ) const
inline

References ligandchis_.

◆ get_ligchi_type()

TorsionType const& protocols::ligand_docking::ga_ligand_dock::LigandConformer::get_ligchi_type ( core::Size  ndx) const
inline

References ligandchi_types_.

◆ get_ligchi_types()

utility::vector1< TorsionType > const& protocols::ligand_docking::ga_ligand_dock::LigandConformer::get_ligchi_types ( ) const
inline

References ligandchi_types_.

◆ get_protein_chis()

utility::vector1< core::Real > protocols::ligand_docking::ga_ligand_dock::LigandConformer::get_protein_chis ( core::Size  ires) const
inline

◆ get_protein_restype()

core::chemical::ResidueTypeCOP protocols::ligand_docking::ga_ligand_dock::LigandConformer::get_protein_restype ( core::Size  ires) const
inline

◆ get_ref_pose()

core::pose::PoseCOP protocols::ligand_docking::ga_ligand_dock::LigandConformer::get_ref_pose ( ) const
inline

◆ get_reference_ft()

core::kinematics::FoldTree const& protocols::ligand_docking::ga_ligand_dock::LigandConformer::get_reference_ft ( ) const
inline

References ref_pose_.

◆ has_density_map()

bool protocols::ligand_docking::ga_ligand_dock::LigandConformer::has_density_map ( ) const
inline

◆ init_params()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::init_params ( )

◆ initialize()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::initialize ( core::pose::PoseCOP  pose,
utility::vector1< core::Size > const &  ligids,
utility::vector1< core::Size movingscs,
bool  freeze_ligand_backbone,
bool  freeze_ligand 
)

◆ is_ligand_bb_frozen()

bool protocols::ligand_docking::ga_ligand_dock::LigandConformer::is_ligand_bb_frozen ( ) const
inline

◆ is_ligand_frozen()

bool protocols::ligand_docking::ga_ligand_dock::LigandConformer::is_ligand_frozen ( ) const
inline

◆ is_ligand_terminal()

bool protocols::ligand_docking::ga_ligand_dock::LigandConformer::is_ligand_terminal ( ) const
inline

References ligids_, and ref_pose_.

◆ ligand_ids()

utility::vector1< core::Size > protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligand_ids ( ) const
inline

References ligids_.

Referenced by protocols::ligand_docking::ga_ligand_dock::LigandAligner::apply(), protocols::ligand_docking::ga_ligand_dock::MCSAligner::apply(), protocols::ligand_docking::ga_ligand_dock::GridScorer::debug_deriv(), protocols::ligand_docking::ga_ligand_dock::GridScorer::density_score(), protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::final_cartligmin(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::final_exact_cartmin(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::final_exact_ligmin(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::final_exact_ligmin_helper(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::final_exact_scmin(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::final_optH(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::final_solvate(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::generate_perturbed_structures(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::get_optimizer(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::load_initial_pool(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::load_reference_pool(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::load_template_pool(), protocols::ligand_docking::ga_ligand_dock::GridScorer::minimizer_loop(), protocols::ligand_docking::ga_ligand_dock::GridScorer::packer_loop(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::run_docking(), and protocols::ligand_docking::ga_ligand_dock::GridScorer::score().

◆ ligand_residue()

core::conformation::Residue protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligand_residue ( core::Size  ires) const

◆ ligand_rg()

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligand_rg ( ) const
inline

References rg_.

◆ ligand_typename() [1/2]

std::string protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligand_typename ( ) const
inline

◆ ligand_typename() [2/2]

std::string protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligand_typename ( core::Size  i) const
inline

References ligand_typenames_.

◆ ligand_xyz()

utility::vector1< core::Vector > const& protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligand_xyz ( )

◆ moving_scs()

utility::vector1< core::Size > const& protocols::ligand_docking::ga_ligand_dock::LigandConformer::moving_scs ( ) const
inline

◆ n_ligandchis()

core::Size protocols::ligand_docking::ga_ligand_dock::LigandConformer::n_ligandchis ( ) const
inline

References ligandchis_.

◆ neg_Tds()

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::neg_Tds ( ) const
inline

References negTdS_.

◆ protein_residue()

core::conformation::Residue protocols::ligand_docking::ga_ligand_dock::LigandConformer::protein_residue ( core::Size  ires) const

◆ quat()

numeric::Quaternion< core::Real > const protocols::ligand_docking::ga_ligand_dock::LigandConformer::quat ( ) const
inline

References rb_.

◆ randomize()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::randomize ( core::Real  transmax)

◆ receptor()

core::pose::PoseOP protocols::ligand_docking::ga_ligand_dock::LigandConformer::receptor ( ) const

◆ rms() [1/2]

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::rms ( ) const
inline

References rms_.

◆ rms() [2/2]

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::rms ( core::Real  rmsin)
inline

◆ sample_conformation()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::sample_conformation ( core::Real  transmax,
TorsionSamplerCOP const &  sampler 
)

◆ sample_ring_conformers()

bool protocols::ligand_docking::ga_ligand_dock::LigandConformer::sample_ring_conformers ( ) const
inline

◆ score() [1/2]

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::score ( ) const
inline

References score_.

◆ score() [2/2]

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::score ( core::Real  scorein)
inline

◆ set_chiwidth()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_chiwidth ( core::Real  setting)
inline

References ligchimutWidth_.

◆ set_generation_tag()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_generation_tag ( std::string  tag)
inline

◆ set_has_density_map()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_has_density_map ( bool  setting)
inline

◆ set_ligandchi()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_ligandchi ( core::Size  ichi,
core::Real  value 
)
inline

References ligandchis_.

◆ set_moving_scs()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_moving_scs ( utility::vector1< core::Size setting)
inline

References movingscs_.

◆ set_negTds()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_negTds ( core::Real  inval)
inline

References negTdS_.

◆ set_protein_chis()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_protein_chis ( core::Size  ires,
utility::vector1< core::Real > const &  newchis 
)
inline

◆ set_protein_restype()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_protein_restype ( core::Size  ires,
core::chemical::ResidueTypeCOP  restype 
)
inline

◆ set_rotwidth()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_rotwidth ( core::Real  setting)
inline

References rotmutWidth_.

◆ set_rtmutrate()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_rtmutrate ( core::Real  setting)
inline

References rtmutationRate_.

◆ set_sample_ring_conformers()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_sample_ring_conformers ( bool  setting)
inline

◆ set_torsmutrate()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_torsmutrate ( core::Real  setting)
inline

References torsmutationRate_.

◆ set_transwidth()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::set_transwidth ( core::Real  setting)
inline

References transmutWidth_.

◆ superimpose_to_ref_pose()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::superimpose_to_ref_pose ( utility::vector1< core::id::AtomID > const &  ids)

◆ to_minipose()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::to_minipose ( core::pose::PoseOP  pose,
LigandConformer minilig 
) const

◆ to_pose()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::to_pose ( core::pose::PoseOP  pose) const

◆ to_string()

std::string protocols::ligand_docking::ga_ligand_dock::LigandConformer::to_string ( ) const

◆ trans()

numeric::xyzVector< core::Real > const protocols::ligand_docking::ga_ligand_dock::LigandConformer::trans ( ) const
inline

References rb_.

◆ update_conf()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::update_conf ( core::pose::PoseCOP  pose)

References protocols::ligand_docking::ga_ligand_dock::TorsionType::at1, protocols::ligand_docking::ga_ligand_dock::TorsionType::at2, protocols::ligand_docking::ga_ligand_dock::TorsionType::at3, protocols::ligand_docking::ga_ligand_dock::TorsionType::at4, core::conformation::Residue::atom_type_index(), core::id::AtomID::atomno(), core::id::BB, protocols::ligand_docking::ga_ligand_dock::TorsionType::bn, core::chemical::ResidueType::bond_ringness(), core::chemical::ResidueType::bond_type(), protocols::ligand_docking::ga_ligand_dock::TorsionType::br, core::conformation::Residue::chi(), core::id::CHI, protocols::membrane::com(), freeze_ligand_, freeze_ligand_backbone_, core::kinematics::Jump::get_rotation(), core::kinematics::Jump::get_translation(), jumpid_, ligandchi_types_, ligandchis_, ligandnus_, ligandtaus_, ligandtorsionids_, ligandxyz_, ligandxyz_synced_, ligid_restype_map_, ligids_, core::conformation::Residue::mainchain_atoms(), core::conformation::Residue::mainchain_torsion(), movingscs_, core::chemical::ResidueType::n_rings(), core::conformation::Residue::nchi(), core::conformation::Residue::nheavyatoms(), core::id::NU, core::chemical::ResidueType::nu_atoms(), proteinchis_, proteinrestypes_, protocols::simple_filters::R2quat(), rb_, rg_, core::chemical::ResidueType::ring_atoms(), sample_ring_conformers_, protocols::ligand_docking::ga_ligand_dock::TR(), core::conformation::Residue::type(), core::conformation::Residue::type_ptr(), and core::conformation::Residue::xyz().

Referenced by protocols::ligand_docking::ga_ligand_dock::LigandAligner::apply(), protocols::ligand_docking::ga_ligand_dock::MCSAligner::apply(), initialize(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::load_initial_pool(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::load_template_pool(), and update_conf_from_minipose().

◆ update_conf_from_minipose()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::update_conf_from_minipose ( core::pose::PoseCOP  pose)

◆ update_ligand_conf()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::update_ligand_conf ( core::pose::PoseCOP  pose)

◆ update_ligchi_types()

void protocols::ligand_docking::ga_ligand_dock::LigandConformer::update_ligchi_types ( core::conformation::Residue const &  ligres)

Friends And Related Function Documentation

◆ crossover

LigandConformer crossover ( LigandConformer const &  l1,
LigandConformer const &  l2 
)
friend

◆ distance_fast

core::Real distance_fast ( LigandConformer gene1,
LigandConformer gene2 
)
friend

◆ distance_internal

std::pair< core::Real, core::Real > distance_internal ( LigandConformer const &  gene1,
LigandConformer const &  gene2 
)
friend

◆ distance_slow

core::Real distance_slow ( LigandConformer gene1,
LigandConformer gene2 
)
friend

◆ mutate

LigandConformer mutate ( LigandConformer const &  l)
friend

Member Data Documentation

◆ density_score_

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::density_score_
private

Referenced by density_score().

◆ freeze_ligand_

bool protocols::ligand_docking::ga_ligand_dock::LigandConformer::freeze_ligand_
private

◆ freeze_ligand_backbone_

bool protocols::ligand_docking::ga_ligand_dock::LigandConformer::freeze_ligand_backbone_
private

◆ generation_tag_

std::string protocols::ligand_docking::ga_ligand_dock::LigandConformer::generation_tag_
private

◆ has_density_map_

bool protocols::ligand_docking::ga_ligand_dock::LigandConformer::has_density_map_ = false
private

◆ jumpid_

core::Size protocols::ligand_docking::ga_ligand_dock::LigandConformer::jumpid_
private

◆ ligand_typenames_

utility::vector1<std::string> protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligand_typenames_
private

Referenced by initialize(), and ligand_typename().

◆ ligandchi_types_

utility::vector1< TorsionType > protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligandchi_types_
private

◆ ligandchis_

utility::vector1< core::Real > protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligandchis_
private

◆ ligandnus_

utility::vector1< core::Real > protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligandnus_
private

◆ ligandtaus_

utility::vector1< core::Real > protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligandtaus_
private

◆ ligandtorsionids_

utility::vector1< core::id::TorsionID > protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligandtorsionids_
private

◆ ligandxyz_

utility::vector1< core::Vector > protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligandxyz_
private

Referenced by update_conf(), and update_ligand_conf().

◆ ligandxyz_synced_

bool protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligandxyz_synced_
private

◆ ligchimutWidth_

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligchimutWidth_
private

Referenced by init_params(), and set_chiwidth().

◆ ligid_restype_map_

std::map< core::Size, core::chemical::ResidueTypeCOP > protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligid_restype_map_
private

Referenced by update_conf(), and update_ligand_conf().

◆ ligids_

utility::vector1< core::Size > protocols::ligand_docking::ga_ligand_dock::LigandConformer::ligids_
private

◆ movingscs_

utility::vector1< core::Size > protocols::ligand_docking::ga_ligand_dock::LigandConformer::movingscs_
private

◆ negTdS_

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::negTdS_
private

Referenced by init_params(), neg_Tds(), and set_negTds().

◆ proteinchis_

utility::vector1< utility::vector1< core::Real > > protocols::ligand_docking::ga_ligand_dock::LigandConformer::proteinchis_
private

◆ proteinrestypes_

utility::vector1< core::chemical::ResidueTypeCOP > protocols::ligand_docking::ga_ligand_dock::LigandConformer::proteinrestypes_
private

◆ rb_

utility::vector1< core::Real > protocols::ligand_docking::ga_ligand_dock::LigandConformer::rb_
private

◆ ref_pose_

core::pose::PoseCOP protocols::ligand_docking::ga_ligand_dock::LigandConformer::ref_pose_
private

◆ ref_pose_ligand_

core::pose::PoseCOP protocols::ligand_docking::ga_ligand_dock::LigandConformer::ref_pose_ligand_
private

Referenced by initialize().

◆ rg_

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::rg_
private

◆ rms_

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::rms_
private

Referenced by rms().

◆ rotmutWidth_

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::rotmutWidth_
private

Referenced by init_params(), and set_rotwidth().

◆ rtmutationRate_

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::rtmutationRate_
private

Referenced by init_params(), and set_rtmutrate().

◆ sample_ring_conformers_

bool protocols::ligand_docking::ga_ligand_dock::LigandConformer::sample_ring_conformers_
private

◆ score_

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::score_
private

Referenced by score().

◆ torsmutationRate_

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::torsmutationRate_
private

Referenced by init_params(), and set_torsmutrate().

◆ transmutWidth_

core::Real protocols::ligand_docking::ga_ligand_dock::LigandConformer::transmutWidth_
private

Referenced by init_params(), and set_transwidth().


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