precalculate Struct Reference

#include <precalculate.h>

Collaboration diagram for precalculate:

Public Member Functions
	precalculate (const scoring_function &sf, fl v=max_fl, fl factor_=32)
fl	eval_fast (sz type_pair_index, fl r2) const
pr	eval_deriv (sz type_pair_index, fl r2) const
sz	index_permissive (sz t1, sz t2) const
atom_type::t	atom_typing_used () const
fl	cutoff_sqr () const
void	widen (fl left, fl right)

Private Member Functions
flv	calculate_rs () const

Private Attributes
fl	m_cutoff_sqr
sz	n
fl	factor
atom_type::t	m_atom_typing_used
triangular_matrix < precalculate_element >	data

Constructor & Destructor Documentation

precalculate::precalculate ( const scoring_function &  sf, fl  v = max_fl, fl  factor_ = 32  )

inline

References calculate_rs(), data, triangular_matrix< T >::dim(), epsilon_fl, scoring_function::eval(), factor, precalculate_element::init_from_smooth_fst(), m_cutoff_sqr, n, precalculate_element::smooth, VINA_CHECK, VINA_FOR, VINA_FOR_IN, and VINA_RANGE.

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Member Function Documentation

fl precalculate::eval_fast ( sz  type_pair_index, fl  r2  ) const

inline

References data, and m_cutoff_sqr.

Referenced by naive_non_cache::eval(), non_cache::eval(), eval_interacting_pairs(), model::eval_intramolecular(), and cache::populate().

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pr precalculate::eval_deriv ( sz  type_pair_index, fl  r2  ) const

inline

References data, and m_cutoff_sqr.

Referenced by non_cache::eval_deriv(), and eval_interacting_pairs_deriv().

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sz precalculate::index_permissive ( sz  t1, sz  t2  ) const

inline

References data, and triangular_matrix< T >::index_permissive().

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atom_type::t precalculate::atom_typing_used ( ) const

inline

References m_atom_typing_used.

Referenced by naive_non_cache::eval(), non_cache::eval(), non_cache::eval_deriv(), and main_procedure().

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fl precalculate::cutoff_sqr ( ) const

inline

References m_cutoff_sqr.

Referenced by naive_non_cache::eval(), non_cache::eval(), non_cache::eval_deriv(), eval_interacting_pairs(), eval_interacting_pairs_deriv(), model::eval_intramolecular(), and cache::populate().

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void precalculate::widen ( fl  left, fl  right  )

inline

References calculate_rs(), data, triangular_matrix< T >::dim(), VINA_FOR, and VINA_RANGE.

Referenced by main_procedure().

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flv precalculate::calculate_rs ( ) const

inlineprivate

References factor, n, and VINA_FOR.

Referenced by precalculate(), and widen().

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Member Data Documentation

fl precalculate::m_cutoff_sqr

private

Referenced by cutoff_sqr(), eval_deriv(), eval_fast(), and precalculate().

sz precalculate::n

private

Referenced by calculate_rs(), and precalculate().

fl precalculate::factor

private

Referenced by calculate_rs(), and precalculate().

atom_type::t precalculate::m_atom_typing_used

private

Referenced by atom_typing_used().

triangular_matrix<precalculate_element> precalculate::data

private

Referenced by eval_deriv(), eval_fast(), index_permissive(), precalculate(), and widen().

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

• precalculate.h