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Rosetta
2020.50
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LKB_ResidueInfo holds the coordinates of the waters attached to a Residue More...
#include <LK_BallInfo.hh>
Public Member Functions | |
~LKB_ResidueInfo () override | |
LKB_ResidueInfo (conformation::Residue const &rsd, bool compute_derivs=false) | |
LKB_ResidueInfo (LKB_ResidueInfo const &src) | |
LKB_ResidueInfo () | |
void | initialize (chemical::ResidueType const &rsd) |
basic::datacache::CacheableDataOP | clone () const override |
void | build_waters (conformation::Residue const &rsd, bool compute_derivs=false) |
WaterBuilders const & | get_water_builder (conformation::Residue const &rsd, Size heavyatom) const |
utility::vector1< Size > const & | n_attached_waters () const |
Size | n_attached_waters (Size atom_index) const |
utility::vector1< Size > const & | water_offset_for_atom () const |
Size | water_offset_for_atom (Size atom_index) const |
WaterCoords const & | waters () const |
utility::vector1 < WaterDerivMatrix > const & | atom1_derivs () const |
utility::vector1 < WaterDerivMatrix > const & | atom2_derivs () const |
utility::vector1 < WaterDerivMatrix > const & | atom3_derivs () const |
bool | has_waters () const |
utility::vector1< AtomWeights > const & | atom_weights () const |
bool | matches_residue_type (chemical::ResidueType const &rsd_type) const |
chemical::ResidueType const & | residue_type () const |
Private Attributes | |
chemical::ResidueTypeCOP | rsd_type_ |
WaterBuilderForRestypeCOP | water_builders_ |
WaterCoords | waters_ |
bool | dwater_datom_ready_ = false |
utility::vector1 < WaterDerivMatrix > | dwater_datom1_ |
utility::vector1 < WaterDerivMatrix > | dwater_datom2_ |
utility::vector1 < WaterDerivMatrix > | dwater_datom3_ |
bool | has_waters_ = false |
LKB_ResidueInfo holds the coordinates of the waters attached to a Residue
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overridedefault |
Auto-generated virtual destructor
core::scoring::lkball::LKB_ResidueInfo::LKB_ResidueInfo | ( | conformation::Residue const & | rsd, |
bool | compute_derivs = false |
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References core::conformation::Residue::type().
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default |
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default |
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References dwater_datom1_, and dwater_datom_ready_.
Referenced by core::scoring::lkball::LK_BallEnergy::sum_deriv_contributions_for_heavyatom_pair_one_way().
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References dwater_datom2_, and dwater_datom_ready_.
Referenced by core::scoring::lkball::LK_BallEnergy::sum_deriv_contributions_for_heavyatom_pair_one_way().
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References dwater_datom3_, and dwater_datom_ready_.
Referenced by core::scoring::lkball::LK_BallEnergy::sum_deriv_contributions_for_heavyatom_pair_one_way().
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void core::scoring::lkball::LKB_ResidueInfo::build_waters | ( | conformation::Residue const & | rsd, |
bool | compute_derivs = false |
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override |
WaterBuilders const & core::scoring::lkball::LKB_ResidueInfo::get_water_builder | ( | conformation::Residue const & | rsd, |
Size | heavyatom | ||
) | const |
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inline |
References has_waters_.
void core::scoring::lkball::LKB_ResidueInfo::initialize | ( | chemical::ResidueType const & | rsd | ) |
resize the waters_ array set has_waters_ setup atom_weights_ fpd setup dwater_datom*_
References core::chemical::ResidueType::get_self_ptr(), core::scoring::lkball::LKBallDatabase::has(), and core::scoring::lkball::LKBallDatabase::initialize_residue_type().
bool core::scoring::lkball::LKB_ResidueInfo::matches_residue_type | ( | chemical::ResidueType const & | rsd_type | ) | const |
References rsd_type_.
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inline |
References water_builders_.
Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::calculate_grid(), core::scoring::lkball::create_rotamer_descriptor(), protocols::ligand_docking::ga_ligand_dock::ConstraintInfo::define_active_virtual_sites(), core::scoring::lkball::evaluate_lk_ball_energy_for_atom_ranges(), and core::scoring::lkball::LK_BallEnergy::sum_deriv_contributions_for_heavyatom_pair_one_way().
References water_builders_.
chemical::ResidueType const & core::scoring::lkball::LKB_ResidueInfo::residue_type | ( | ) | const |
References rsd_type_.
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inline |
References water_builders_.
Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::calculate_grid(), core::scoring::lkball::create_rotamer_descriptor(), protocols::ligand_docking::ga_ligand_dock::ConstraintInfo::define_active_virtual_sites(), core::scoring::lkball::evaluate_lk_ball_energy_for_atom_ranges(), and core::scoring::lkball::LK_BallEnergy::sum_deriv_contributions_for_heavyatom_pair_one_way().
References water_builders_.
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References waters_.
Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::calculate_grid(), core::scoring::lkball::create_rotamer_descriptor(), protocols::ligand_docking::ga_ligand_dock::ConstraintInfo::define_active_virtual_sites(), core::scoring::lkball::evaluate_lk_ball_energy_for_atom_ranges(), and core::scoring::lkball::LK_BallEnergy::sum_deriv_contributions_for_heavyatom_pair_one_way().
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Referenced by atom1_derivs().
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Referenced by atom2_derivs().
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Referenced by atom3_derivs().
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Referenced by atom1_derivs(), atom2_derivs(), and atom3_derivs().
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Referenced by has_waters().
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Referenced by matches_residue_type(), and residue_type().
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Referenced by atom_weights(), n_attached_waters(), and water_offset_for_atom().
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Referenced by waters().