everything Struct Reference

#include <everything.h>

Inheritance diagram for everything:

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Public Member Functions
	everything ()
void	add (unsigned e, distance_additive *p)
void	add (unsigned e, usable *p)
void	add (unsigned e, additive *p)
void	add (unsigned e, intermolecular *p)
void	add (unsigned e, conf_independent *p)
std::vector< std::string >	get_names (bool enabled_only) const
sz	size_internal () const
sz	size () const
sz	size_conf_independent (bool enabled_only) const
fl	max_r_cutoff () const
flv	evale (const model &m) const
flv	evali (const model &m) const
flv	evale_robust (const model &m) const
factors	eval (const model &m) const
fl	eval_conf_independent (const conf_independent_inputs &in, fl x, flv::const_iterator &it) const
flv	filter_external (const flv &v) const
flv	filter_internal (const flv &v) const
factors	filter (const factors &f) const
void	display_info () const

Public Attributes
term_set< distance_additive >	distance_additive_terms
term_set< usable >	usable_terms
term_set< additive >	additive_terms
term_set< intermolecular >	intermolecular_terms
term_set< conf_independent >	conf_independent_terms

Constructor & Destructor Documentation

everything::everything

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add(1, new ligand_length());

References terms::add().

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Member Function Documentation

void terms::add ( unsigned  e, distance_additive *  p  )

inlineinherited

References term_set< T >::add(), and terms::distance_additive_terms.

Referenced by everything().

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void terms::add ( unsigned  e, usable *  p  )

inlineinherited

References term_set< T >::add(), and terms::usable_terms.

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void terms::add ( unsigned  e, additive *  p  )

inlineinherited

References term_set< T >::add(), and terms::additive_terms.

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void terms::add ( unsigned  e, intermolecular *  p  )

inlineinherited

References term_set< T >::add(), and terms::intermolecular_terms.

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void terms::add ( unsigned  e, conf_independent *  p  )

inlineinherited

References term_set< T >::add(), and terms::conf_independent_terms.

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std::vector< std::string > terms::get_names ( bool  enabled_only ) const

inherited

References terms::additive_terms, terms::distance_additive_terms, term_set< T >::get_names(), terms::intermolecular_terms, and terms::usable_terms.

Referenced by current_weights(), and terms::display_info().

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sz terms::size_internal ( ) const

inherited

References terms::additive_terms, terms::distance_additive_terms, term_set< T >::size(), and terms::usable_terms.

Referenced by terms::display_info(), terms::eval_additive_aux(), terms::evale(), terms::evale_robust(), terms::evali(), and terms::size().

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sz terms::size ( ) const

inlineinherited

References terms::intermolecular_terms, term_set< T >::size(), and terms::size_internal().

Referenced by current_weights(), terms::display_info(), terms::evale(), and terms::evale_robust().

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sz terms::size_conf_independent ( bool  enabled_only ) const

inherited

References terms::conf_independent_terms, term_set< T >::enabled, term_set< T >::size(), and VINA_FOR_IN.

Referenced by current_weights().

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fl terms::max_r_cutoff ( ) const

inherited

References terms::additive_terms, terms::distance_additive_terms, term_set< T >::max_cutoff(), and terms::usable_terms.

Referenced by terms::display_info(), terms::evale(), terms::evale_robust(), and terms::evali().

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flv terms::evale ( const model &  m ) const

inherited

References model::atoms, brick_distance_sqr(), atom::coords, model::coords, terms::eval_additive_aux(), model::flex, model::grid_atoms, grid_dims_begin(), grid_dims_end(), terms::intermolecular_terms, model::ligands, terms::max_r_cutoff(), model::movable_atoms_box(), model::num_movable_atoms(), term_set< T >::size(), terms::size(), terms::size_internal(), sqr(), vec_distance_sqr(), VINA_CHECK, VINA_FOR, and VINA_FOR_IN.

Referenced by terms::eval().

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flv terms::evali ( const model &  m ) const

inherited

References interacting_pair::a, model::atoms, interacting_pair::b, model::coords, terms::eval_additive_aux(), model::flex, model::ligands, terms::max_r_cutoff(), model::num_movable_atoms(), terms::size_internal(), sqr(), vec_distance_sqr(), VINA_CHECK, and VINA_FOR_IN.

Referenced by terms::eval().

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flv terms::evale_robust ( const model &  m ) const

inherited

References model::atom_coords(), model::atom_typing_used(), model::atoms, atom_range::begin, brick_distance_sqr(), atom::coords, model::coords, atom_range::end, terms::eval_additive_aux(), model::find_ligand(), atom_type::get(), model::grid_atoms, grid_dims_begin(), grid_dims_end(), terms::intermolecular_terms, model::ligands, terms::max_r_cutoff(), model::movable_atoms_box(), num_atom_types(), term_set< T >::size(), terms::size(), terms::size_internal(), sqr(), vec_distance_sqr(), VINA_CHECK, VINA_FOR_IN, and VINA_RANGE.

Referenced by do_search().

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factors terms::eval ( const model &  m ) const

inherited

References factors::e, terms::evale(), terms::evali(), and factors::i.

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fl terms::eval_conf_independent ( const conf_independent_inputs &  in, fl  x, flv::const_iterator &  it  ) const

inherited

References terms::conf_independent_terms, term_set< T >::enabled, and VINA_FOR_IN.

Referenced by weighted_terms::conf_independent().

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flv terms::filter_external ( const flv &  v ) const

inherited

References terms::additive_terms, terms::distance_additive_terms, term_set< T >::filter(), terms::intermolecular_terms, terms::usable_terms, and VINA_CHECK.

Referenced by terms::filter().

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flv terms::filter_internal ( const flv &  v ) const

inherited

References terms::additive_terms, terms::distance_additive_terms, term_set< T >::filter(), terms::usable_terms, and VINA_CHECK.

Referenced by terms::filter().

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factors terms::filter ( const factors &  f ) const

inherited

References factors::e, terms::filter_external(), terms::filter_internal(), and factors::i.

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void terms::display_info ( ) const

inherited

References terms::conf_independent_terms, term_set< T >::get_names(), terms::get_names(), terms::max_r_cutoff(), terms::size(), terms::size_internal(), VINA_FOR_IN, and VINA_SHOW.

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Member Data Documentation

term_set<distance_additive> terms::distance_additive_terms

inherited

Referenced by terms::add(), terms::eval_additive_aux(), terms::filter_external(), terms::filter_internal(), terms::get_names(), terms::max_r_cutoff(), terms::size_internal(), and weighted_terms::weighted_terms().

term_set<usable> terms::usable_terms

inherited

Referenced by terms::add(), weighted_terms::eval(), terms::eval_additive_aux(), terms::filter_external(), terms::filter_internal(), terms::get_names(), terms::max_r_cutoff(), terms::size_internal(), and weighted_terms::weighted_terms().

term_set<additive> terms::additive_terms

inherited

Referenced by terms::add(), terms::eval_additive_aux(), terms::filter_external(), terms::filter_internal(), terms::get_names(), terms::max_r_cutoff(), and terms::size_internal().

term_set<intermolecular> terms::intermolecular_terms

inherited

Referenced by terms::add(), terms::evale(), terms::evale_robust(), terms::filter_external(), terms::get_names(), and terms::size().

term_set<conf_independent> terms::conf_independent_terms

inherited

Referenced by terms::add(), terms::display_info(), terms::eval_conf_independent(), and terms::size_conf_independent().

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

• everything.h
• everything.cpp