ad4_solvation Struct Reference

Inheritance diagram for ad4_solvation:

Collaboration diagram for ad4_solvation:

Public Member Functions
	ad4_solvation (fl desolvation_sigma_, fl solvation_q_, bool charge_dependent_, fl cutoff_)
fl	eval (const atom_base &a, const atom_base &b, fl r) const

Public Attributes
fl	desolvation_sigma
fl	solvation_q
bool	charge_dependent
fl	cutoff
std::string	name

Constructor & Destructor Documentation

ad4_solvation::ad4_solvation ( fl  desolvation_sigma_, fl  solvation_q_, bool  charge_dependent_, fl  cutoff_  )

inline

References charge_dependent, distance_additive::cutoff, desolvation_sigma, term::name, solvation_q, and to_string().

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Member Function Documentation

fl ad4_solvation::eval ( const atom_base &  a, const atom_base &  b, fl  r  ) const

inlinevirtual

Implements distance_additive.

References atom_type::ad, atom_base::charge, charge_dependent, desolvation_sigma, not_max(), solvation_parameter(), solvation_q, sqr(), VINA_CHECK, and volume().

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Member Data Documentation

fl ad4_solvation::desolvation_sigma

Referenced by ad4_solvation(), and eval().

fl ad4_solvation::solvation_q

Referenced by ad4_solvation(), and eval().

bool ad4_solvation::charge_dependent

Referenced by ad4_solvation(), and eval().

fl distance_additive::cutoff

inherited

Referenced by ad4_solvation(), electrostatic< i >::electrostatic(), gauss::gauss(), hydrophobic::hydrophobic(), non_hydrophobic::non_hydrophobic(), and vdw< i, j >::vdw().

std::string term::name

inherited

Referenced by ad4_solvation(), electrostatic< i >::electrostatic(), gauss::gauss(), hydrophobic::hydrophobic(), ligand_length::ligand_length(), non_dir_h_bond::non_dir_h_bond(), non_hydrophobic::non_hydrophobic(), num_heavy_atoms::num_heavy_atoms(), num_heavy_atoms_div::num_heavy_atoms_div(), num_hydrophobic_atoms::num_hydrophobic_atoms(), num_ligands::num_ligands(), num_tors_add::num_tors_add(), num_tors_div::num_tors_div(), num_tors_sqr::num_tors_sqr(), num_tors_sqrt::num_tors_sqrt(), repulsion::repulsion(), and vdw< i, j >::vdw().

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

• everything.cpp