#include <UltraLightResidue.hh>
◆ UltraLightResidue() [1/2]
core::conformation::UltraLightResidue::UltraLightResidue |
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ResidueCOP |
residue | ) |
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◆ UltraLightResidue() [2/2]
core::conformation::UltraLightResidue::UltraLightResidue |
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private |
◆ align_to_residue()
void core::conformation::UltraLightResidue::align_to_residue |
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UltraLightResidue const & |
other_residue | ) |
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◆ center()
PointPosition core::conformation::UltraLightResidue::center |
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const |
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inline |
◆ coords_vector()
utility::vector1<PointPosition> const& core::conformation::UltraLightResidue::coords_vector |
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const |
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inline |
◆ heavy_coords_vector()
utility::vector1<PointPosition> const& core::conformation::UltraLightResidue::heavy_coords_vector |
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const |
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inline |
get const ref to residue heavy atom coords
References heavy_coords_.
◆ max_dist_to_center()
core::Real core::conformation::UltraLightResidue::max_dist_to_center |
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const |
Return the maximum distance from any atom to the center.
References center_, and coords_.
◆ natoms()
core::Size core::conformation::UltraLightResidue::natoms |
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const |
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inline |
return number of atoms in ultralight residue
References coords_.
Referenced by protocols::ligand_docking::Transform::check_rmsd(), protocols::ligand_docking::Transform::dump_conformer(), protocols::ligand_docking::TransformEnsemble::dump_conformer(), protocols::qsar::scoring_grid::SingleGrid::is_in_grid(), protocols::qsar::scoring_grid::ChargeGrid::score(), protocols::qsar::scoring_grid::HbaGrid::score(), protocols::qsar::scoring_grid::HbdGrid::score(), protocols::qsar::scoring_grid::LipidMemGrid::score(), protocols::qsar::scoring_grid::ShapeGrid::score(), protocols::qsar::scoring_grid::SingleGrid::score(), protocols::qsar::scoring_grid::SolvationMetaGrid::score(), and protocols::qsar::scoring_grid::VdwGrid::score().
◆ operator[]() [1/2]
◆ operator[]() [2/2]
◆ residue()
ResidueCOP core::conformation::UltraLightResidue::residue |
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const |
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inline |
return a constant pointer to the base residue
References residue_.
Referenced by protocols::qsar::scoring_grid::ChargeGrid::atom_score(), protocols::qsar::scoring_grid::HbaGrid::atom_score(), protocols::qsar::scoring_grid::HbdGrid::atom_score(), protocols::qsar::scoring_grid::LipidMemGrid::atom_score(), protocols::qsar::scoring_grid::SolvationMetaGrid::atom_score(), protocols::qsar::scoring_grid::VdwGrid::atom_score(), protocols::qsar::scoring_grid::PCSSingleGrid::atom_score(), protocols::qsar::scoring_grid::ChargeGrid::score(), protocols::qsar::scoring_grid::HbaGrid::score(), protocols::qsar::scoring_grid::HbdGrid::score(), protocols::qsar::scoring_grid::LigandPropertyScore::score(), protocols::qsar::scoring_grid::LipidMemGrid::score(), protocols::qsar::scoring_grid::SolvationMetaGrid::score(), protocols::qsar::scoring_grid::VdwGrid::score(), protocols::qsar::scoring_grid::PCSSingleGrid::score(), and UltraLightResidue().
◆ set_coords()
void core::conformation::UltraLightResidue::set_coords |
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utility::vector1< PointPosition > const & |
input_coords | ) |
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inline |
get const ref to residue coords
References coords_.
◆ slide()
void core::conformation::UltraLightResidue::slide |
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core::Vector const & |
translation_vector | ) |
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◆ transform() [1/2]
void core::conformation::UltraLightResidue::transform |
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numeric::xyzMatrix< core::Real > const & |
rotation_matrix, |
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core::Vector const & |
translation_vector |
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◆ transform() [2/2]
void core::conformation::UltraLightResidue::transform |
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numeric::xyzMatrix< core::Real > const & |
rotation_matrix, |
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core::Vector const & |
translation_vector, |
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core::Vector |
group_center |
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◆ update_conformation()
void core::conformation::UltraLightResidue::update_conformation |
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Conformation & |
conformation | ) |
const |
◆ atom_ids_
utility::vector1<id::AtomID> core::conformation::UltraLightResidue::atom_ids_ |
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private |
◆ center_
◆ coords_
utility::vector1<PointPosition > core::conformation::UltraLightResidue::coords_ |
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private |
◆ heavy_coords_
utility::vector1<PointPosition > core::conformation::UltraLightResidue::heavy_coords_ |
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private |
◆ residue_
ResidueCOP core::conformation::UltraLightResidue::residue_ |
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private |
The documentation for this class was generated from the following files: