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core::scoring::elec::GroupElec Class Reference

#include <GroupElec.hh>

Inheritance diagram for core::scoring::elec::GroupElec:
Inheritance graph
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Public Member Functions

 GroupElec (GroupElec const &src)
 
 GroupElec (methods::EnergyMethodOptions const &options)
 
 ~GroupElec () override
 
void initialize (etable::coulomb::Coulomb const &coulomb)
 
Real eval_respair_group_coulomb (conformation::Residue const &rsd1, conformation::Residue const &rsd2) const
 
void eval_respair_group_derivatives (conformation::Residue const &rsd1, conformation::Residue const &rsd2, utility::vector1< DerivVectorPair > &r1_atom_derivs, utility::vector1< DerivVectorPair > &r2_atom_derivs, core::Real const elec_weight, core::Real &Erespair) const
 

Protected Member Functions

etable::coulomb::Coulomb const & coulomb () const
 

Protected Attributes

etable::coulomb::CoulombCOP coulomb_
 

Private Member Functions

void build_groupinfo (std::string const &group_file, bool const extra=false)
 
ResElecGroup const & get_group (core::chemical::ResidueType const &rsdtype) const
 
Vector get_grpdis2 (conformation::Residue const &rsd1, conformation::Residue const &rsd2, utility::vector1< Size > const &com1atms, utility::vector1< Size > const &com2atms, core::Vector &com1, core::Vector &com2) const
 
bool fade_hbonding_group_score (ElecGroup const &grp1, ElecGroup const &grp2, Real &group_score, Real &dw_dE) const
 
Real get_grp_countpair (utility::vector1< Size > const &grp1atms, utility::vector1< Size > const &grp2atms, etable::count_pair::CountPairFunctionCOP cpfxn, Size &path_dist) const
 
Real eval_standard_coulomb (Real const &q1, Real const &q2, Real const &dis2, bool const &eval_deriv, Real &dE_dr) const
 
Real eval_grp_trunc (bool const &use_switch, Real const &grpdis2, bool const &eval_deriv, Real &dsw_dr) const
 
std::string fade_type () const
 
GroupElecoperator= (const GroupElec &)=delete
 

Private Attributes

std::map< std::string const
, ResElecGroup
rsdgrps_
 
utility::vector1< Realcpfxn_weight_
 
std::string fade_type_
 
core::Real fade_param1_
 
core::Real fade_param2_
 
bool fade_hbond_
 
std::string group_file_
 
bool grp_cpfxn_
 

Constructor & Destructor Documentation

core::scoring::elec::GroupElec::GroupElec ( GroupElec const &  src)
core::scoring::elec::GroupElec::GroupElec ( methods::EnergyMethodOptions const &  options)
core::scoring::elec::GroupElec::~GroupElec ( )
overridedefault

Member Function Documentation

void core::scoring::elec::GroupElec::build_groupinfo ( std::string const &  group_file,
bool const  extra = false 
)
private
etable::coulomb::Coulomb const& core::scoring::elec::GroupElec::coulomb ( ) const
inlineprotected
Real core::scoring::elec::GroupElec::eval_grp_trunc ( bool const &  use_switch,
Real const &  grpdis2,
bool const &  eval_deriv,
Real dsw_dr 
) const
inlineprivate
Real core::scoring::elec::GroupElec::eval_respair_group_coulomb ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2 
) const
void core::scoring::elec::GroupElec::eval_respair_group_derivatives ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2,
utility::vector1< DerivVectorPair > &  r1_atom_derivs,
utility::vector1< DerivVectorPair > &  r2_atom_derivs,
core::Real const  elec_weight,
core::Real Erespair 
) const
Real core::scoring::elec::GroupElec::eval_standard_coulomb ( Real const &  q1,
Real const &  q2,
Real const &  dis2,
bool const &  eval_deriv,
Real dE_dr 
) const
inlineprivate
bool core::scoring::elec::GroupElec::fade_hbonding_group_score ( ElecGroup const &  grp1,
ElecGroup const &  grp2,
Real group_score,
Real dw_dE 
) const
private
std::string core::scoring::elec::GroupElec::fade_type ( ) const
inlineprivate
ResElecGroup const & core::scoring::elec::GroupElec::get_group ( core::chemical::ResidueType const &  rsdtype) const
private
Real core::scoring::elec::GroupElec::get_grp_countpair ( utility::vector1< Size > const &  grp1atms,
utility::vector1< Size > const &  grp2atms,
etable::count_pair::CountPairFunctionCOP  cpfxn,
Size path_dist 
) const
private
Vector core::scoring::elec::GroupElec::get_grpdis2 ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2,
utility::vector1< Size > const &  com1atms,
utility::vector1< Size > const &  com2atms,
core::Vector com1,
core::Vector com2 
) const
private
void core::scoring::elec::GroupElec::initialize ( etable::coulomb::Coulomb const &  coulomb)
GroupElec& core::scoring::elec::GroupElec::operator= ( const GroupElec )
privatedelete

in its current form GroupElec is not assignable due to presense of std::map< const std::string, ...> but compiler tries to generate assigment operator anyway

Member Data Documentation

etable::coulomb::CoulombCOP core::scoring::elec::GroupElec::coulomb_
protected

Referenced by coulomb(), and initialize().

utility::vector1< Real > core::scoring::elec::GroupElec::cpfxn_weight_
private

Referenced by get_grp_countpair(), and initialize().

bool core::scoring::elec::GroupElec::fade_hbond_
private
core::Real core::scoring::elec::GroupElec::fade_param1_
private

Referenced by eval_grp_trunc().

core::Real core::scoring::elec::GroupElec::fade_param2_
private

Referenced by eval_grp_trunc().

std::string core::scoring::elec::GroupElec::fade_type_
private

Referenced by fade_type().

std::string core::scoring::elec::GroupElec::group_file_
private

Referenced by initialize().

bool core::scoring::elec::GroupElec::grp_cpfxn_
private
std::map< std::string const , ResElecGroup > core::scoring::elec::GroupElec::rsdgrps_
mutableprivate

Referenced by build_groupinfo(), and get_group().


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