non_cache Struct Reference

#include <non_cache.h>

Inheritance diagram for non_cache:

Collaboration diagram for non_cache:

Public Member Functions
	non_cache (const model &m, const grid_dims &gd_, const precalculate *p_, fl slope_)
virtual fl	eval (const model &m, fl v) const
virtual fl	eval_deriv (model &m, fl v) const
bool	within (const model &m, fl margin=0.0001) const

Public Attributes
fl	slope

Private Attributes
szv_grid	sgrid
grid_dims	gd
const precalculate *	p

Constructor & Destructor Documentation

non_cache::non_cache	(	const model &	m,
		const grid_dims &	gd_,
		const precalculate *	p_,
		fl	slope_
	)

Member Function Documentation

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

virtual

Implements igrid.

References precalculate::atom_typing_used(), model::atoms, atom::coords, model::coords, curl(), precalculate::cutoff_sqr(), precalculate::eval_fast(), gd, atom_type::get(), get_type_pair_index(), model::grid_atoms, num_atom_types(), model::num_movable_atoms(), p, szv_grid::possibilities(), sgrid, slope, sqr(), VINA_FOR, and VINA_FOR_IN.

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

virtual

Implements igrid.

References precalculate::atom_typing_used(), model::atoms, atom::coords, model::coords, curl(), precalculate::cutoff_sqr(), precalculate::eval_deriv(), gd, atom_type::get(), get_type_pair_index(), model::grid_atoms, model::minus_forces, num_atom_types(), model::num_movable_atoms(), p, szv_grid::possibilities(), sgrid, slope, sqr(), VINA_FOR, and VINA_FOR_IN.

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bool non_cache::within	(	const model &	m,
		fl	margin = 0.0001
	)		const

References model::atoms, model::coords, gd, model::num_movable_atoms(), VINA_FOR, and VINA_FOR_IN.

Referenced by do_search(), and refine_structure().

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Member Data Documentation

fl non_cache::slope

Referenced by eval(), eval_deriv(), and refine_structure().

szv_grid non_cache::sgrid

private

Referenced by eval(), and eval_deriv().

grid_dims non_cache::gd

private

Referenced by eval(), eval_deriv(), and within().

const precalculate* non_cache::p

private

Referenced by eval(), and eval_deriv().

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

• non_cache.h
• non_cache.cpp