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

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

◆ AtomVDW()

core::scoring::AtomVDW::AtomVDW ( std::string const &  atom_type_set_name_with_suffix)

Member Function Documentation

◆ approximate_vdw_radius()

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

◆ atom_type_set_name()

std::string core::scoring::AtomVDW::atom_type_set_name ( ) const

◆ get_atom_type_set_name()

void core::scoring::AtomVDW::get_atom_type_set_name ( std::string  ats_suff)

References atom_type_set_name_, and vdw_suffix_.

Referenced by AtomVDW().

◆ operator()()

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

References atom_vdw_.

◆ setup_approximate_vdw_radii()

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

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

◆ approximate_vdw_radii_

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

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

Referenced by approximate_vdw_radius(), and setup_approximate_vdw_radii().

◆ atom_type_set_name_

std::string core::scoring::AtomVDW::atom_type_set_name_

◆ atom_vdw_

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

◆ vdw_suffix_

std::string core::scoring::AtomVDW::vdw_suffix_

Referenced by AtomVDW(), and get_atom_type_set_name().

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