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Public Member Functions | Private Member Functions | Private Attributes | List of all members
core::scoring::AtomVDW Class Reference

#include <AtomVDW.hh>

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

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

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

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

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.

Referenced by approximate_vdw_radius().

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

Referenced by operator()().


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