everything.cpp File Reference

#include "everything.h"
#include "int_pow.h"

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Classes
struct	electrostatic< i >
struct	ad4_solvation
struct	gauss
struct	repulsion
struct	hydrophobic
struct	non_hydrophobic
struct	vdw< i, j >
struct	non_dir_h_bond
struct	num_tors_add
struct	num_tors_sqr
struct	num_tors_sqrt
struct	num_tors_div
struct	ligand_length
struct	num_ligands
struct	num_heavy_atoms_div
struct	num_heavy_atoms
struct	num_hydrophobic_atoms

Functions
fl	gaussian (fl x, fl width)
fl	solvation_parameter (const atom_type &a)
fl	volume (const atom_type &a)
fl	optimal_distance (sz xs_t1, sz xs_t2)
fl	slope_step (fl x_bad, fl x_good, fl x)
template<unsigned n, unsigned m>
void	find_vdw_coefficients (fl position, fl depth, fl &c_n, fl &c_m)
fl	read_iterator (flv::const_iterator &i)
fl	smooth_div (fl x, fl y)

Function Documentation

fl gaussian ( fl  x, fl  width  )

inline

References sqr().

Referenced by gauss::eval().

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fl solvation_parameter

(

const atom_type &

a

)

References atom_type::ad, ad_type_property(), AD_TYPE_SIZE, metal_solvation_parameter, atom_kind::solvation, VINA_CHECK, atom_type::xs, and XS_TYPE_Met_D.

Referenced by ad4_solvation::eval().

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fl volume

(

const atom_type &

a

)

References atom_type::ad, ad_type_property(), AD_TYPE_SIZE, pi, VINA_CHECK, atom_kind::volume, atom_type::xs, xs_radius(), and XS_TYPE_SIZE.

Referenced by ad4_solvation::eval().

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fl optimal_distance ( sz  xs_t1, sz  xs_t2  )

inline

References xs_radius().

Referenced by gauss::eval(), repulsion::eval(), hydrophobic::eval(), non_hydrophobic::eval(), vdw< i, j >::eval(), and non_dir_h_bond::eval().

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fl slope_step ( fl  x_bad, fl  x_good, fl  x  )

inline

Referenced by hydrophobic::eval(), non_hydrophobic::eval(), and non_dir_h_bond::eval().

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template<unsigned n, unsigned m>

void find_vdw_coefficients	(	fl	position,
		fl	depth,
		fl &	c_n,
		fl &	c_m
	)

fl read_iterator ( flv::const_iterator &  i )

inline

Referenced by num_tors_add::eval(), num_tors_sqr::eval(), num_tors_sqrt::eval(), num_tors_div::eval(), ligand_length::eval(), num_ligands::eval(), num_heavy_atoms_div::eval(), num_heavy_atoms::eval(), and num_hydrophobic_atoms::eval().

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fl smooth_div	(	fl	x,
		fl	y
	)

References epsilon_fl, and max_fl.

Referenced by num_tors_div::eval(), and num_heavy_atoms_div::eval().

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