terms Struct Reference

#include <terms.h>

Inheritance diagram for terms:

Collaboration diagram for terms:

Public Member Functions
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

Private Member Functions
void	eval_additive_aux (const model &m, const atom_index &i, const atom_index &j, fl r, flv &out) const

Member Function Documentation

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

inline

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

Referenced by everything::everything().

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

inline

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

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

inline

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

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

inline

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

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

inline

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

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std::vector< std::string > terms::get_names

(

bool

enabled_only

)

const

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

Referenced by current_weights(), and display_info().

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sz terms::size_internal

(

)

const

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

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

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sz terms::size ( ) const

inline

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

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

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sz terms::size_conf_independent

(

bool

enabled_only

)

const

References 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

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

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

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flv terms::evale

(

const model &

m

)

const

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

Referenced by eval().

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flv terms::evali

(

const model &

m

)

const

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

Referenced by eval().

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flv terms::evale_robust

(

const model &

m

)

const

References model::atom_coords(), model::atom_typing_used(), model::atoms, atom_range::begin, brick_distance_sqr(), atom::coords, model::coords, atom_range::end, eval_additive_aux(), model::find_ligand(), atom_type::get(), model::grid_atoms, grid_dims_begin(), grid_dims_end(), intermolecular_terms, model::ligands, max_r_cutoff(), model::movable_atoms_box(), num_atom_types(), term_set< T >::size(), size(), 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

References factors::e, evale(), 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

References 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

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

Referenced by filter().

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flv terms::filter_internal

(

const flv &

v

)

const

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

Referenced by filter().

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factors terms::filter

(

const factors &

f

)

const

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

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void terms::display_info

(

)

const

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

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void terms::eval_additive_aux ( const model &  m, const atom_index &  i, const atom_index &  j, fl  r, flv &  out  ) const

private

References additive_terms, distance_additive_terms, model::get_atom(), term_set< T >::size(), size_internal(), usable_terms, VINA_CHECK, and VINA_FOR_IN.

Referenced by evale(), evale_robust(), and evali().

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Member Data Documentation

term_set<distance_additive> terms::distance_additive_terms

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

term_set<usable> terms::usable_terms

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

term_set<additive> terms::additive_terms

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

term_set<intermolecular> terms::intermolecular_terms

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

term_set<conf_independent> terms::conf_independent_terms

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

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

• terms.h
• terms.cpp