VinaLC: Parallel Molecular Docking Program

Biochemical and Biophysical Systems Group
VinaLC version: 1.1.2

precalculate_element Struct Reference

#include <precalculate.h>

Public Member Functions

 precalculate_element (sz n, fl factor_)
 
fl eval_fast (fl r2) const
 
pr eval_deriv (fl r2) const
 
void init_from_smooth_fst (const flv &rs)
 
sz min_smooth_fst () const
 
void widen_smooth_fst (const flv &rs, fl left, fl right)
 
void widen (const flv &rs, fl left, fl right)
 

Public Attributes

flv fast
 
prv smooth
 
fl factor
 

Constructor & Destructor Documentation

precalculate_element::precalculate_element ( sz  n,
fl  factor_ 
)
inline

Member Function Documentation

fl precalculate_element::eval_fast ( fl  r2) const
inline

References factor, and fast.

pr precalculate_element::eval_deriv ( fl  r2) const
inline

References epsilon_fl, factor, and smooth.

Referenced by widen_smooth_fst().

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void precalculate_element::init_from_smooth_fst ( const flv rs)
inline

References fast, smooth, VINA_CHECK, and VINA_FOR.

Referenced by precalculate::precalculate(), and widen().

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sz precalculate_element::min_smooth_fst ( ) const
inline

References smooth, and VINA_FOR_IN.

Referenced by widen_smooth_fst().

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void precalculate_element::widen_smooth_fst ( const flv rs,
fl  left,
fl  right 
)
inline

References eval_deriv(), min_smooth_fst(), smooth, sqr(), VINA_CHECK, and VINA_FOR_IN.

Referenced by widen().

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void precalculate_element::widen ( const flv rs,
fl  left,
fl  right 
)
inline

References init_from_smooth_fst(), and widen_smooth_fst().

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Member Data Documentation

flv precalculate_element::fast

Referenced by eval_fast(), and init_from_smooth_fst().

fl precalculate_element::factor

Referenced by eval_deriv(), and eval_fast().


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