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core::scoring::sc::ElectrostaticComplementarityCalculator Class Reference

#include <ElectrostaticComplementarityCalculator.hh>

Public Member Functions

 ElectrostaticComplementarityCalculator ()
 
 ~ElectrostaticComplementarityCalculator ()
 
int Init (core::pose::Pose const &pose)
 
void Reset ()
 
int Calc (core::pose::Pose const &pose)
 
int Calc (core::pose::Pose const &pose, core::Size jump_id)
 
core::Size AddResidue (core::pose::Pose const &pose, int molecule, Size seqpos)
 
ElectrostaticComplementarityResults
const & 
GetResults ()
 
void ignore_radius (Real ignore_radius)
 
void interface_trim_radius (Real interface_trim_radius)
 
void partially_solvated (bool partially_solvated)
 

Private Member Functions

id::AtomID_Map< boolget_present_atoms (core::pose::Pose const &pose, id::AtomID_Map< bool > const &charged_side, id::AtomID_Map< bool > const &uncharged_side, id::AtomID_Map< bool > const &atoms_within_radius) const
 
bool is_within_radius (numeric::xyzVector< Real > xyz, std::vector< const DOT * > const &dots) const
 
void get_atoms_within_radius (core::pose::Pose const &pose, id::AtomID_Map< bool > &atoms_within_radius, std::vector< const DOT * > const &dots, id::AtomID_Map< bool > const &molecule1, id::AtomID_Map< bool > const &molecule2) const
 Figure out which atoms are within the radius and part of one of the molecules. More...
 
std::vector< const DOT * > trim_dots_to_resl (std::vector< const DOT * > const &dots) const
 Do something similar to k-means to reduce the number of dots. More...
 
void prepare_correlation_lists (std::vector< const DOT * > const &dots, PoissonBoltzmannPotential const &pb_a, PoissonBoltzmannPotential const &pb_b, utility::vector1< Real > &charges_from_a, utility::vector1< Real > &charges_from_b) const
 

Private Attributes

Real ignore_radius_
 
Real ignore_radius_resolution_
 
Real interface_trim_radius_
 
bool partially_solvated_
 
utility::vector0
< id::AtomID_Map< bool > > 
molecule_atoms_
 
ShapeComplementarityCalculator sc_calc_
 
ElectrostaticComplementarityResults results_
 

Constructor & Destructor Documentation

core::scoring::sc::ElectrostaticComplementarityCalculator::ElectrostaticComplementarityCalculator ( )

References Reset().

core::scoring::sc::ElectrostaticComplementarityCalculator::~ElectrostaticComplementarityCalculator ( )
default

Member Function Documentation

core::Size core::scoring::sc::ElectrostaticComplementarityCalculator::AddResidue ( core::pose::Pose const &  pose,
int  molecule,
Size  seqpos 
)
int core::scoring::sc::ElectrostaticComplementarityCalculator::Calc ( core::pose::Pose const &  pose)
int core::scoring::sc::ElectrostaticComplementarityCalculator::Calc ( core::pose::Pose const &  pose,
core::Size  jump_id 
)
void core::scoring::sc::ElectrostaticComplementarityCalculator::get_atoms_within_radius ( core::pose::Pose const &  pose,
id::AtomID_Map< bool > &  atoms_within_radius,
std::vector< const DOT * > const &  dots,
id::AtomID_Map< bool > const &  molecule1,
id::AtomID_Map< bool > const &  molecule2 
) const
private
id::AtomID_Map< bool > core::scoring::sc::ElectrostaticComplementarityCalculator::get_present_atoms ( core::pose::Pose const &  pose,
id::AtomID_Map< bool > const &  charged_side,
id::AtomID_Map< bool > const &  uncharged_side,
id::AtomID_Map< bool > const &  atoms_within_radius 
) const
private
ElectrostaticComplementarityResults const& core::scoring::sc::ElectrostaticComplementarityCalculator::GetResults ( )
inline
void core::scoring::sc::ElectrostaticComplementarityCalculator::ignore_radius ( Real  ignore_radius)
inline
int core::scoring::sc::ElectrostaticComplementarityCalculator::Init ( core::pose::Pose const &  pose)
void core::scoring::sc::ElectrostaticComplementarityCalculator::interface_trim_radius ( Real  interface_trim_radius)
inline
bool core::scoring::sc::ElectrostaticComplementarityCalculator::is_within_radius ( numeric::xyzVector< Real xyz,
std::vector< const DOT * > const &  dots 
) const
private
void core::scoring::sc::ElectrostaticComplementarityCalculator::partially_solvated ( bool  partially_solvated)
inline
void core::scoring::sc::ElectrostaticComplementarityCalculator::prepare_correlation_lists ( std::vector< const DOT * > const &  dots,
PoissonBoltzmannPotential const &  pb_a,
PoissonBoltzmannPotential const &  pb_b,
utility::vector1< Real > &  charges_from_a,
utility::vector1< Real > &  charges_from_b 
) const
private
void core::scoring::sc::ElectrostaticComplementarityCalculator::Reset ( )
std::vector< const DOT * > core::scoring::sc::ElectrostaticComplementarityCalculator::trim_dots_to_resl ( std::vector< const DOT * > const &  dots) const
private

Do something similar to k-means to reduce the number of dots.

References ignore_radius_resolution_.

Referenced by Calc().

Member Data Documentation

Real core::scoring::sc::ElectrostaticComplementarityCalculator::ignore_radius_
private
Real core::scoring::sc::ElectrostaticComplementarityCalculator::ignore_radius_resolution_
private
Real core::scoring::sc::ElectrostaticComplementarityCalculator::interface_trim_radius_
private

Referenced by Calc(), Init(), and interface_trim_radius().

utility::vector0< id::AtomID_Map<bool> > core::scoring::sc::ElectrostaticComplementarityCalculator::molecule_atoms_
private

Referenced by AddResidue(), Calc(), Init(), and Reset().

bool core::scoring::sc::ElectrostaticComplementarityCalculator::partially_solvated_
private
ElectrostaticComplementarityResults core::scoring::sc::ElectrostaticComplementarityCalculator::results_
private

Referenced by Calc(), GetResults(), and Reset().

ShapeComplementarityCalculator core::scoring::sc::ElectrostaticComplementarityCalculator::sc_calc_
private

Referenced by AddResidue(), Calc(), Init(), and Reset().


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