Rosetta 3.4
Public Member Functions
core::scoring::etable::Etable Class Reference

jk Class definition for Etable More...

#include <Etable.hh>

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List of all members.

Public Member Functions

 Etable (chemical::AtomTypeSetCAP atom_set_in, EtableOptions const &options, std::string const alternate_parameter_set="")
 constructor
ObjexxFCL::FArray3D< Real > const & ljatr () const
 const access to the arrays
ObjexxFCL::FArray3D< Real > const & ljrep () const
ObjexxFCL::FArray3D< Real > const & solv1 () const
ObjexxFCL::FArray3D< Real > const & solv2 () const
ObjexxFCL::FArray3D< Real > const & dljatr () const
 const access to the deriv arrays
ObjexxFCL::FArray3D< Real > const & dljrep () const
ObjexxFCL::FArray3D< Real > const & dsolv1 () const
 return the solvation derivative table for the desolvation of atom1 by atom2
ObjexxFCL::FArray3D< Real > const & dsolv () const
 return the solvation derivative table that combines atom1 and atom2's desolvations
Real max_dis () const
Real get_safe_max_dis2 () const
int get_bins_per_A2 () const
chemical::AtomTypeSetCAP atom_set () const
Real hydrogen_interaction_cutoff2 () const
Real max_heavy_heavy_cutoff () const
Real max_heavy_hydrogen_cutoff () const
Real max_hydrogen_hydrogen_cutoff () const
Real nblist_dis2_cutoff_XX () const
Real nblist_dis2_cutoff_XH () const
Real nblist_dis2_cutoff_HH () const
Real max_non_hydrogen_lj_radius () const
 Returns the maximum lj radius for any non-hydrogen atom as defined by the atom-type-set used to create this Etable.
Real max_hydrogen_lj_radius () const
 Returns the maximum lj radius for any hydrogen atom as defined by the input atom-type-set used to create this Etable.
Real lj_radius (int const i) const
 set these up in the ctor
Real lj_wdepth (int const i) const
Real lk_dgfree (int const i) const
Real lk_volume (int const i) const
Real lk_lambda (int const i) const

Detailed Description

jk Class definition for Etable


Constructor & Destructor Documentation

core::scoring::etable::Etable::Etable ( chemical::AtomTypeSetCAP  atom_set_in,
EtableOptions const &  options,
std::string const  alternate_parameter_set = "" 
)

Member Function Documentation

chemical::AtomTypeSetCAP core::scoring::etable::Etable::atom_set ( ) const [inline]
ObjexxFCL::FArray3D< Real > const& core::scoring::etable::Etable::dljatr ( ) const [inline]

const access to the deriv arrays

ObjexxFCL::FArray3D< Real > const& core::scoring::etable::Etable::dljrep ( ) const [inline]
ObjexxFCL::FArray3D< Real > const& core::scoring::etable::Etable::dsolv ( ) const [inline]

return the solvation derivative table that combines atom1 and atom2's desolvations

ObjexxFCL::FArray3D< Real > const& core::scoring::etable::Etable::dsolv1 ( ) const [inline]

return the solvation derivative table for the desolvation of atom1 by atom2

Reimplemented in core::scoring::etable::MembEtable, and core::scoring::etable::MembEtable.

int core::scoring::etable::Etable::get_bins_per_A2 ( ) const [inline]
Real core::scoring::etable::Etable::get_safe_max_dis2 ( ) const [inline]
Real core::scoring::etable::Etable::hydrogen_interaction_cutoff2 ( ) const [inline]
Real core::scoring::etable::Etable::lj_radius ( int const  i) const [inline]

set these up in the ctor

Reimplemented in core::scoring::etable::MembEtable, and core::scoring::etable::MembEtable.

Real core::scoring::etable::Etable::lj_wdepth ( int const  i) const [inline]
ObjexxFCL::FArray3D< Real > const& core::scoring::etable::Etable::ljatr ( ) const [inline]

const access to the arrays

ObjexxFCL::FArray3D< Real > const& core::scoring::etable::Etable::ljrep ( ) const [inline]
Real core::scoring::etable::Etable::lk_dgfree ( int const  i) const [inline]
Real core::scoring::etable::Etable::lk_lambda ( int const  i) const [inline]
Real core::scoring::etable::Etable::lk_volume ( int const  i) const [inline]
Real core::scoring::etable::Etable::max_dis ( ) const [inline]
Real core::scoring::etable::Etable::max_heavy_heavy_cutoff ( ) const [inline]
Real core::scoring::etable::Etable::max_heavy_hydrogen_cutoff ( ) const [inline]
Real core::scoring::etable::Etable::max_hydrogen_hydrogen_cutoff ( ) const [inline]
Real core::scoring::etable::Etable::max_hydrogen_lj_radius ( ) const

Returns the maximum lj radius for any hydrogen atom as defined by the input atom-type-set used to create this Etable.

Reimplemented in core::scoring::etable::MembEtable, and core::scoring::etable::MembEtable.

Real core::scoring::etable::Etable::max_non_hydrogen_lj_radius ( ) const

Returns the maximum lj radius for any non-hydrogen atom as defined by the atom-type-set used to create this Etable.

Reimplemented in core::scoring::etable::MembEtable, and core::scoring::etable::MembEtable.

Real core::scoring::etable::Etable::nblist_dis2_cutoff_HH ( ) const [inline]
Real core::scoring::etable::Etable::nblist_dis2_cutoff_XH ( ) const [inline]
Real core::scoring::etable::Etable::nblist_dis2_cutoff_XX ( ) const [inline]
ObjexxFCL::FArray3D< Real > const& core::scoring::etable::Etable::solv1 ( ) const [inline]
ObjexxFCL::FArray3D< Real > const& core::scoring::etable::Etable::solv2 ( ) const [inline]

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