VinaLC: Parallel Molecular Docking Program

Biochemical and Biophysical Systems Group
VinaLC version: 1.1.2

grid Class Reference

#include <grid.h>

Collaboration diagram for grid:

Public Member Functions

 grid ()
 
 grid (const grid_dims &gd)
 
void init (const grid_dims &gd)
 
vec index_to_argument (sz x, sz y, sz z) const
 
bool initialized () const
 
fl evaluate (const vec &location, fl slope, fl c) const
 
fl evaluate (const vec &location, fl slope, fl c, vec &deriv) const
 

Public Attributes

array3d< flm_data
 

Private Member Functions

fl evaluate_aux (const vec &location, fl slope, fl v, vec *deriv) const
 
template<class Archive >
void serialize (Archive &ar, const unsigned version)
 

Private Attributes

vec m_init
 
vec m_range
 
vec m_factor
 
vec m_dim_fl_minus_1
 
vec m_factor_inv
 

Friends

class boost::serialization::access
 

Constructor & Destructor Documentation

grid::grid ( )
inline
grid::grid ( const grid_dims gd)
inline

References init().

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Member Function Documentation

void grid::init ( const grid_dims gd)

References array3d< T >::dim0(), array3d< T >::dim1(), array3d< T >::dim2(), m_data, m_dim_fl_minus_1, m_factor, m_factor_inv, m_init, m_range, array3d< T >::resize(), and VINA_FOR.

Referenced by grid().

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vec grid::index_to_argument ( sz  x,
sz  y,
sz  z 
) const
inline

References m_factor_inv, and m_init.

Referenced by cache::populate().

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bool grid::initialized ( ) const
inline

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

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

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fl grid::evaluate ( const vec location,
fl  slope,
fl  c 
) const
inline

References evaluate_aux().

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

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fl grid::evaluate ( const vec location,
fl  slope,
fl  c,
vec deriv 
) const
inline

References evaluate_aux().

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fl grid::evaluate_aux ( const vec location,
fl  slope,
fl  v,
vec deriv 
) const
private

References curl(), array3d< T >::dim(), elementwise_product(), epsilon_fl, m_data, m_dim_fl_minus_1, m_factor, m_factor_inv, m_init, and VINA_FOR.

Referenced by evaluate().

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template<class Archive >
void grid::serialize ( Archive &  ar,
const unsigned  version 
)
inlineprivate

Friends And Related Function Documentation

friend class boost::serialization::access
friend

Member Data Documentation

vec grid::m_init
private
vec grid::m_range
private

Referenced by init(), and serialize().

vec grid::m_factor
private

Referenced by evaluate_aux(), init(), and serialize().

vec grid::m_dim_fl_minus_1
private

Referenced by evaluate_aux(), init(), and serialize().

vec grid::m_factor_inv
private

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