non_rigid_parsed Struct Reference

Collaboration diagram for non_rigid_parsed:

Public Member Functions
distance_type_matrix	mobility_matrix () const

Public Attributes
vector_mutable< ligand >	ligands
vector_mutable< residue >	flex
mav	atoms
atomv	inflex
distance_type_matrix	atoms_atoms_bonds
matrix< distance_type >	atoms_inflex_bonds
distance_type_matrix	inflex_inflex_bonds

Member Function Documentation

distance_type_matrix non_rigid_parsed::mobility_matrix ( ) const

inline

References strictly_triangular_matrix< T >::append(), atoms_atoms_bonds, atoms_inflex_bonds, and inflex_inflex_bonds.

Referenced by parse_ligand_pdbqt(), and parse_receptor_pdbqt().

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Member Data Documentation

vector_mutable<ligand> non_rigid_parsed::ligands

Referenced by pdbqt_initializer::initialize_from_nrp(), and postprocess_ligand().

vector_mutable<residue> non_rigid_parsed::flex

Referenced by pdbqt_initializer::initialize_from_nrp(), and postprocess_residue().

mav non_rigid_parsed::atoms

Referenced by pdbqt_initializer::initialize_from_nrp(), parsing_struct::node_t< T >::insert(), parsing_struct::insert_immobile(), nr_update_matrixes(), parse_pdbqt_flex(), parse_pdbqt_ligand(), postprocess_branch(), and postprocess_residue().

atomv non_rigid_parsed::inflex

Referenced by pdbqt_initializer::initialize_from_nrp(), parsing_struct::insert_immobile_inflex(), parsing_struct::node_t< T >::insert_inflex(), nr_update_matrixes(), postprocess_branch(), and postprocess_residue().

distance_type_matrix non_rigid_parsed::atoms_atoms_bonds

Referenced by add_bonds(), mobility_matrix(), nr_update_matrixes(), parse_pdbqt_flex(), parse_pdbqt_ligand(), postprocess_branch(), postprocess_residue(), and set_rotor().

matrix<distance_type> non_rigid_parsed::atoms_inflex_bonds

Referenced by add_bonds(), mobility_matrix(), nr_update_matrixes(), postprocess_branch(), postprocess_residue(), and set_rotor().

distance_type_matrix non_rigid_parsed::inflex_inflex_bonds

Referenced by mobility_matrix(), nr_update_matrixes(), and set_rotor().

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The documentation for this struct was generated from the following file:

• parse_pdbqt.cpp