vdw< i, j > Struct Template Reference

Inheritance diagram for vdw< i, j >:

Collaboration diagram for vdw< i, j >:

Public Member Functions
	vdw (fl smoothing_, fl cap_, fl cutoff_)
fl	eval (sz t1, sz t2, fl r) const
fl	eval (const atom_base &a, const atom_base &b, fl r) const

Public Attributes
fl	smoothing
fl	cap
atom_type::t	atom_typing_used
fl	cutoff
std::string	name

Constructor & Destructor Documentation

template<unsigned i, unsigned j>

vdw< i, j >::vdw ( fl  smoothing_, fl  cap_, fl  cutoff_  )

inline

References vdw< i, j >::cap, distance_additive::cutoff, term::name, vdw< i, j >::smoothing, and to_string().

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Member Function Documentation

template<unsigned i, unsigned j>

fl vdw< i, j >::eval ( sz  t1, sz  t2, fl  r  ) const

inlinevirtual

Reimplemented from usable.

References vdw< i, j >::cap, epsilon_fl, optimal_distance(), and vdw< i, j >::smoothing.

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

inlinevirtualinherited

Implements distance_additive.

References usable::atom_typing_used, and atom_type::get().

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Member Data Documentation

template<unsigned i, unsigned j>

fl vdw< i, j >::smoothing

Referenced by vdw< i, j >::eval(), and vdw< i, j >::vdw().

template<unsigned i, unsigned j>

fl vdw< i, j >::cap

Referenced by vdw< i, j >::eval(), and vdw< i, j >::vdw().

atom_type::t usable::atom_typing_used

inherited

Referenced by usable::eval().

fl distance_additive::cutoff

inherited

Referenced by ad4_solvation::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::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