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core::coarse::CoarseEtable Class Reference

#include <CoarseEtable.hh>

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Public Member Functions

 CoarseEtable (chemical::AtomTypeSetCAP atom_set, std::string tag)
 
void dump_oldstyle_type_table (std::ostream &os, const chemical::ResidueTypeSet &)
 
void read_files (std::string resolve, std::string etable, std::string dtable)
 
void set_residue_pair (conformation::Residue const &rsd1, conformation::Residue const &rsd2) const
 setup before atom_pair functions can be called More...
 
void print_residue_info (conformation::Residue const &rsd1, conformation::Residue const &rsd2) const
 
bool handles (conformation::Atom const &atom1, conformation::Atom const &atom2) const
 
bool atom_pair_energy (int disbin, Real frac, conformation::Atom const &atom1, conformation::Atom const &atom2, Energy &bb) const
 atom_pair evaluations they return false if atom_pair is not evaluated by coarse table –> use normal etable instead WARNING, atom_pair evaluations require to call set_residue_pair first ! Okay that is a bit dirty, but otherwise we need to change quite a lot of the mini-scoring methods — do that when this stuff is established More...
 
Real eval_dE_dR (int disbin, Real frac, conformation::Atom const &atom1, conformation::Atom const &atom2, const scoring::EnergyMap &weights) const
 
void check_atomset_compatibility (chemical::AtomTypeSetCAP normal) const
 
chemical::AtomTypeSetCAP atom_set () const
 

Public Attributes

chemical::AtomTypeSetCAP atom_set_
 

Private Member Functions

int get_eID (conformation::Atom const &atom1, conformation::Atom const &atom2, int seq_dist) const
 get entry index in table More...
 

Private Attributes

ObjexxFCL::FArray3D< uintresolve_
 
ObjexxFCL::FArray2D< Realetable_
 
ObjexxFCL::FArray2D< Realdtable_
 
int maxID
 
int maxType
 
int maxDist
 
int seq_dist_
 

Constructor & Destructor Documentation

CoarseEtable::CoarseEtable ( chemical::AtomTypeSetCAP  atom_set,
std::string  tag 
)

Member Function Documentation

bool CoarseEtable::atom_pair_energy ( int  disbin,
Real  frac,
conformation::Atom const &  atom1,
conformation::Atom const &  atom2,
core::Energy bb 
) const

atom_pair evaluations they return false if atom_pair is not evaluated by coarse table –> use normal etable instead WARNING, atom_pair evaluations require to call set_residue_pair first ! Okay that is a bit dirty, but otherwise we need to change quite a lot of the mini-scoring methods — do that when this stuff is established

References etable_, get_eID(), protocols::antibody2::l1, protocols::antibody2::l2, and seq_dist_.

chemical::AtomTypeSetCAP core::coarse::CoarseEtable::atom_set ( ) const
inline

References atom_set_.

void CoarseEtable::check_atomset_compatibility ( chemical::AtomTypeSetCAP  normal) const

References atom_set_.

void CoarseEtable::dump_oldstyle_type_table ( std::ostream &  os,
const chemical::ResidueTypeSet rsd_set 
)
Real CoarseEtable::eval_dE_dR ( int  disbin,
Real  frac,
conformation::Atom const &  atom1,
conformation::Atom const &  atom2,
const scoring::EnergyMap weights 
) const
int core::coarse::CoarseEtable::get_eID ( conformation::Atom const &  atom1,
conformation::Atom const &  atom2,
int  seq_dist 
) const
inlineprivate

get entry index in table

References maxDist, maxType, resolve_, and core::conformation::Atom::type().

Referenced by atom_pair_energy(), eval_dE_dR(), and handles().

bool core::coarse::CoarseEtable::handles ( conformation::Atom const &  atom1,
conformation::Atom const &  atom2 
) const
inline

References get_eID(), and seq_dist_.

void CoarseEtable::print_residue_info ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2 
) const
void CoarseEtable::read_files ( std::string  resolve,
std::string  etable,
std::string  dtable 
)
void CoarseEtable::set_residue_pair ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2 
) const

setup before atom_pair functions can be called

References core::conformation::Residue::polymeric_sequence_distance(), and seq_dist_.

Member Data Documentation

chemical::AtomTypeSetCAP core::coarse::CoarseEtable::atom_set_
ObjexxFCL::FArray2D< Real > core::coarse::CoarseEtable::dtable_
private

Referenced by eval_dE_dR(), and read_files().

ObjexxFCL::FArray2D< Real > core::coarse::CoarseEtable::etable_
private

Referenced by atom_pair_energy(), and read_files().

int core::coarse::CoarseEtable::maxDist
private

Referenced by get_eID(), and read_files().

int core::coarse::CoarseEtable::maxID
private

Referenced by read_files().

int core::coarse::CoarseEtable::maxType
private

Referenced by get_eID(), and read_files().

ObjexxFCL::FArray3D< uint > core::coarse::CoarseEtable::resolve_
private

Referenced by get_eID(), and read_files().

int core::coarse::CoarseEtable::seq_dist_
mutableprivate

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