szv_grid Struct Reference

#include <szv_grid.h>

Collaboration diagram for szv_grid:

Public Member Functions
	szv_grid (const model &m, const grid_dims &gd, fl cutoff_sqr)
const szv &	possibilities (const vec &coords) const
fl	average_num_possibilities () const

Private Member Functions
vec	index_to_coord (sz i, sz j, sz k) const

Private Attributes
array3d< szv >	m_data
vec	m_init
vec	m_range

Constructor & Destructor Documentation

szv_grid::szv_grid	(	const model &	m,
		const grid_dims &	gd,
		fl	cutoff_sqr
	)

References model::atom_typing_used(), brick_distance_sqr(), atom::coords, array3d< T >::dim0(), array3d< T >::dim1(), array3d< T >::dim2(), atom_type::get(), model::grid_atoms, index_to_coord(), m_data, m_init, m_range, num_atom_types(), VINA_FOR, and VINA_FOR_IN.

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Member Function Documentation

const szv & szv_grid::possibilities

(

const vec &

coords

)

const

References array3d< T >::dim(), fl_to_sz(), m_data, m_init, m_range, and VINA_FOR_IN.

Referenced by non_cache::eval(), non_cache::eval_deriv(), and cache::populate().

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fl szv_grid::average_num_possibilities

(

)

const

References array3d< T >::dim0(), array3d< T >::dim1(), array3d< T >::dim2(), m_data, and VINA_FOR.

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vec szv_grid::index_to_coord ( sz  i, sz  j, sz  k  ) const

private

References array3d< T >::dim(), m_data, m_init, m_range, and VINA_FOR_IN.

Referenced by szv_grid().

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Member Data Documentation

array3d<szv> szv_grid::m_data

private

Referenced by average_num_possibilities(), index_to_coord(), possibilities(), and szv_grid().

vec szv_grid::m_init

private

Referenced by index_to_coord(), possibilities(), and szv_grid().

vec szv_grid::m_range

private

Referenced by index_to_coord(), possibilities(), and szv_grid().

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

• szv_grid.h
• szv_grid.cpp