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

#include <AtomVDW.hh>

Inheritance diagram for core::scoring::AtomVDW:
Inheritance graph
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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
 
std::string atom_type_set_name () const
 

Private Member Functions

void setup_approximate_vdw_radii (utility::vector1< int > const &atom_type_index, chemical::AtomTypeSet const &atom_type_set)
 
void get_atom_type_set_name (std::string ats_suff)
 

Private Attributes

std::string atom_type_set_name_
 
std::string vdw_suffix_
 
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_with_suffix)

Member Function Documentation

Real core::scoring::AtomVDW::approximate_vdw_radius ( Size const  atom_type_index) const
inline
std::string core::scoring::AtomVDW::atom_type_set_name ( ) const
void core::scoring::AtomVDW::get_atom_type_set_name ( std::string  ats_suff)
private

References atom_type_set_name_, and vdw_suffix_.

Referenced by AtomVDW().

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 approximate_vdw_radii_, atom_vdw_, and core::chemical::AtomTypeSet::n_atomtypes().

Referenced by AtomVDW().

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(), and setup_approximate_vdw_radii().

std::string core::scoring::AtomVDW::atom_type_set_name_
private
utility::vector1< utility::vector1< Real > > core::scoring::AtomVDW::atom_vdw_
private
std::string core::scoring::AtomVDW::vdw_suffix_
private

Referenced by AtomVDW(), and get_atom_type_set_name().


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