conf_independent_inputs Struct Reference

#include <terms.h>

Public Member Functions
	operator flv () const
	conf_independent_inputs (const model &m)
std::vector< std::string >	get_names () const
	conf_independent_inputs ()

Public Attributes
fl	num_tors
fl	num_rotors
fl	num_heavy_atoms
fl	num_hydrophobic_atoms
fl	ligand_max_num_h_bonds
fl	num_ligands
fl	ligand_lengths_sum

Private Member Functions
unsigned	num_bonded_heavy_atoms (const model &m, const atom_index &i) const
unsigned	atom_rotors (const model &m, const atom_index &i) const
template<class Archive >
void	serialize (Archive &ar, const unsigned version)

Friends
class	boost::serialization::access

Constructor & Destructor Documentation

conf_independent_inputs::conf_independent_inputs

(

const model &

m

)

References atom_rotors(), model::atoms, atom_range::begin, atom_type::el, EL_TYPE_H, atom_range::end, model::ligand_length(), ligand_lengths_sum, ligand_max_num_h_bonds, model::ligands, num_heavy_atoms, num_hydrophobic_atoms, num_rotors, num_tors, VINA_FOR_IN, VINA_RANGE, atom_type::xs, xs_is_acceptor(), xs_is_donor(), and xs_is_hydrophobic().

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conf_independent_inputs::conf_independent_inputs

(

)

Member Function Documentation

conf_independent_inputs::operator flv

(

)

const

std::vector< std::string > conf_independent_inputs::get_names

(

)

const

References VINA_CHECK.

unsigned conf_independent_inputs::num_bonded_heavy_atoms ( const model &  m, const atom_index &  i  ) const

private

References atom::bonds, bond::connected_atom_index, model::get_atom(), atom_type::is_hydrogen(), and VINA_FOR_IN.

Referenced by atom_rotors().

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unsigned conf_independent_inputs::atom_rotors ( const model &  m, const atom_index &  i  ) const

private

References atom::bonds, bond::connected_atom_index, model::get_atom(), atom_type::is_hydrogen(), num_bonded_heavy_atoms(), bond::rotatable, and VINA_FOR_IN.

Referenced by conf_independent_inputs().

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template<class Archive >

void conf_independent_inputs::serialize ( Archive &  ar, const unsigned  version  )

inlineprivate

References ligand_lengths_sum, ligand_max_num_h_bonds, num_heavy_atoms, num_hydrophobic_atoms, num_ligands, num_rotors, and num_tors.

Friends And Related Function Documentation

friend class boost::serialization::access

friend

Member Data Documentation

fl conf_independent_inputs::num_tors

Referenced by conf_independent_inputs(), num_tors_add::eval(), num_tors_sqr::eval(), num_tors_sqrt::eval(), num_tors_div::eval(), and serialize().

fl conf_independent_inputs::num_rotors

Referenced by conf_independent_inputs(), and serialize().

fl conf_independent_inputs::num_heavy_atoms

Referenced by conf_independent_inputs(), num_heavy_atoms_div::eval(), num_heavy_atoms::eval(), and serialize().

fl conf_independent_inputs::num_hydrophobic_atoms

Referenced by conf_independent_inputs(), num_hydrophobic_atoms::eval(), and serialize().

fl conf_independent_inputs::ligand_max_num_h_bonds

Referenced by conf_independent_inputs(), and serialize().

fl conf_independent_inputs::num_ligands

Referenced by num_ligands::eval(), and serialize().

fl conf_independent_inputs::ligand_lengths_sum

Referenced by conf_independent_inputs(), ligand_length::eval(), and serialize().

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

• terms.h
• terms.cpp