cache Struct Reference

#include <cache.h>

Inheritance diagram for cache:

Collaboration diagram for cache:

Public Member Functions
	cache (const std::string &scoring_function_version_, const grid_dims &gd_, fl slope_, atom_type::t atom_typing_used_)
fl	eval (const model &m, fl v) const
fl	eval_deriv (model &m, fl v) const
void	populate (const model &m, const precalculate &p, const szv &atom_types_needed, bool display_progress=true)

Private Member Functions
template<class Archive >
void	save (Archive &ar, const unsigned version) const
template<class Archive >
void	load (Archive &ar, const unsigned version)

Private Attributes
std::string	scoring_function_version
atomv	atoms
grid_dims	gd
fl	slope
atom_type::t	atu
std::vector< grid >	grids

Friends
class	boost::serialization::access

Constructor & Destructor Documentation

cache::cache	(	const std::string &	scoring_function_version_,
		const grid_dims &	gd_,
		fl	slope_,
		atom_type::t	atom_typing_used_
	)

Member Function Documentation

fl cache::eval ( const model &  m, fl  v  ) const

virtual

Implements igrid.

References model::atoms, atu, model::coords, grid::evaluate(), atom_type::get(), grids, grid::initialized(), num_atom_types(), model::num_movable_atoms(), slope, and VINA_FOR.

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fl cache::eval_deriv ( model &  m, fl  v  ) const

virtual

Implements igrid.

References model::atoms, atu, model::coords, grid::evaluate(), atom_type::get(), grids, grid::initialized(), model::minus_forces, num_atom_types(), model::num_movable_atoms(), slope, and VINA_FOR.

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void cache::populate	(	const model &	m,
		const precalculate &	p,
		const szv &	atom_types_needed,
		bool	display_progress = true
	)

References atu, atom::coords, precalculate::cutoff_sqr(), array3d< T >::dim0(), array3d< T >::dim1(), array3d< T >::dim2(), precalculate::eval_fast(), gd, atom_type::get(), model::grid_atoms, grids, grid::index_to_argument(), grid::m_data, num_atom_types(), szv_grid::possibilities(), szv_grid_dims(), triangular_matrix_index_permissive(), vec_distance_sqr(), VINA_FOR, and VINA_FOR_IN.

Referenced by main_procedure().

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template<class Archive >

void cache::save ( Archive &  ar, const unsigned  version  ) const

private

References atu, gd, grids, and scoring_function_version.

template<class Archive >

void cache::load ( Archive &  ar, const unsigned  version  )

private

References atu, eq(), gd, grids, and scoring_function_version.

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Friends And Related Function Documentation

friend class boost::serialization::access

friend

Member Data Documentation

std::string cache::scoring_function_version

private

Referenced by load(), and save().

atomv cache::atoms

private

grid_dims cache::gd

private

Referenced by load(), populate(), and save().

fl cache::slope

private

Referenced by eval(), and eval_deriv().

atom_type::t cache::atu

private

Referenced by eval(), eval_deriv(), load(), populate(), and save().

std::vector<grid> cache::grids

private

Referenced by eval(), eval_deriv(), load(), populate(), and save().

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

• cache.h
• cache.cpp