core::scoring::AtomVDW Class Reference

#include <AtomVDW.hh>

Inheritance diagram for core::scoring::AtomVDW:

Collaboration diagram for core::scoring::AtomVDW:

Public Member Functions
	AtomVDW (std::string const &atom_type_set_name)
	ctor, reads data file More...
utility::vector1< Real > const &	operator() (Size const atom_type_index) const
Real	approximate_vdw_radius (Size const atom_type_index) const

Private Member Functions
void	setup_approximate_vdw_radii (utility::vector1< int > const &atom_type_index, chemical::AtomTypeSet const &atom_type_set)

Private Attributes
utility::vector1 < utility::vector1< Real > >	atom_vdw_
utility::vector1< Real >	approximate_vdw_radii_
	Approximation to per-atom radii, derived from atom_vdw_ data. More...

Detailed Description

Definition at line 38 of file AtomVDW.hh.

Constructor & Destructor Documentation

core::scoring::AtomVDW::AtomVDW

(

std::string const &

atom_type_set_name)

ctor, reads data file

ctor, reads data file. Need to configure to allow alternate tables/atom_sets

Definition at line 50 of file AtomVDW.cc.

References core::chemical::AtomTypeSet::atom_type_index(), core::chemical::CENTROID, core::chemical::AtomTypeSet::directory(), core::chemical::AtomTypeSet::n_atomtypes(), and TR().

Member Function Documentation

Real core::scoring::AtomVDW::approximate_vdw_radius ( Size const  atom_type_index) const

inline

Definition at line 55 of file AtomVDW.hh.

References approximate_vdw_radii_.

Referenced by core::scoring::methods::HybridVDW_Energy::eval_atom_derivative(), and core::scoring::methods::HybridVDW_Energy::residue_pair_energy().

utility::vector1< Real > const& core::scoring::AtomVDW::operator() ( Size const  atom_type_index) const

inline

Definition at line 48 of file AtomVDW.hh.

References atom_vdw_.

void core::scoring::AtomVDW::setup_approximate_vdw_radii ( utility::vector1< int > const &  atom_type_index, chemical::AtomTypeSet const &  atom_type_set  )

private

Calculates approximation to a single per-atom radius using the pairwise data from the file For atoms not present in the file uses the lj_radius from atom_type_set

Definition at line 112 of file AtomVDW.cc.

References core::chemical::AtomTypeSet::n_atomtypes().

Member Data Documentation

utility::vector1< Real > core::scoring::AtomVDW::approximate_vdw_radii_

private

Approximation to per-atom radii, derived from atom_vdw_ data.

Definition at line 72 of file AtomVDW.hh.

Referenced by approximate_vdw_radius().

utility::vector1< utility::vector1< Real > > core::scoring::AtomVDW::atom_vdw_

private

Definition at line 69 of file AtomVDW.hh.

Referenced by operator()().

---

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

• src/core/scoring/AtomVDW.hh
• src/core/scoring/AtomVDW.cc