pdbqt_initializer Struct Reference

Collaboration diagram for pdbqt_initializer:

Public Member Functions
void	initialize_from_rigid (const rigid &r)
void	initialize_from_nrp (const non_rigid_parsed &nrp, const context &c, bool is_ligand)
void	initialize (const distance_type_matrix &mobility)

Public Attributes
model	m

Member Function Documentation

void pdbqt_initializer::initialize_from_rigid ( const rigid &  r )

inline

References rigid::atoms, model::grid_atoms, m, and VINA_CHECK.

Referenced by parse_receptor_pdbqt().

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void pdbqt_initializer::initialize_from_nrp ( const non_rigid_parsed &  nrp, const context &  c, bool  is_ligand  )

inline

References non_rigid_parsed::atoms, model::atoms, atom::coords, model::coords, non_rigid_parsed::flex, model::flex, model::flex_context, non_rigid_parsed::inflex, model::internal_coords, non_rigid_parsed::ligands, model::ligands, m, model::m_num_movable_atoms, model::minus_forces, movable_atom::relative_coords, VINA_CHECK, VINA_FOR_IN, and zero_vec().

Referenced by parse_ligand_pdbqt(), and parse_receptor_pdbqt().

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void pdbqt_initializer::initialize ( const distance_type_matrix &  mobility )

inline

References model::initialize(), and m.

Referenced by parse_ligand_pdbqt(), and parse_receptor_pdbqt().

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Member Data Documentation

model pdbqt_initializer::m

Referenced by initialize(), initialize_from_nrp(), initialize_from_rigid(), parse_ligand_pdbqt(), and parse_receptor_pdbqt().

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

• parse_pdbqt.cpp