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SemiRotamericSingleResidueDunbrackLibrary.hh File Reference
#include <core/pack/dunbrack/SemiRotamericSingleResidueDunbrackLibrary.fwd.hh>
#include <core/pack/dunbrack/SingleResidueDunbrackLibrary.fwd.hh>
#include <core/pack/dunbrack/RotamericSingleResidueDunbrackLibrary.hh>
#include <core/pack/dunbrack/RotamerLibrary.hh>
#include <core/pack/dunbrack/DunbrackRotamer.hh>
#include <core/conformation/Residue.fwd.hh>
#include <ObjexxFCL/FArray1D.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <ObjexxFCL/FArray3D.hh>
#include <utility/vector1.hh>

Classes

class  core::pack::dunbrack::BBDepNRChiSample< P >
 P for precision. More...
 
class  core::pack::dunbrack::BBIndNRChiSample< P >
 
class  core::pack::dunbrack::BBDepNRChiSample< P >
 P for precision. More...
 
class  core::pack::dunbrack::BBIndNRChiSample< P >
 
class  core::pack::dunbrack::BBDepSemiRotamericData< T, N >
 A class to hold rotamer building data on the stack and yet have it accessible to derived classes when invoking base class functions. An alternative would have been to store mutable member data in the Library class itself. This option, however, is not thread safe. This data is used by the SemiRotamericSRDL class for when building backbone dependent rotamers. More...
 
struct  core::pack::dunbrack::BBDepScoreInterpData< N >
 
class  core::pack::dunbrack::BBIndSemiRotamericData< T, N >
 A class to hold rotamer building data on the stack and yet have it accessible to derived classes when invoking base class functions. An alternative would have been to store mutable member data in the Library class itself. This option, however, is not thread safe. This data is used by the SemiRotamericSRDL class for when building backbone independent rotamers. More...
 
class  core::pack::dunbrack::ProbSortClass
 
class  core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T, N >
 This class is meant to represent the non-rotameric chi observed in several amino acids (asn, asp, gln, glu, his, phe, trp, tyr ) which are rotameric for the chi closest to the backbone and non rotameric for exactly one chi angle. This non-rotameric chi (abv. nrchi) is the last chi for each of these 8 amino acids except tyrosine, where this chi is the last heavy-atom chi. The last chi on tyrosine governs a hydroxyl. Unlike in the fully rotameric residues, the last heavyatom chi in semi-rotameric residues do not "communicate" to the rotameric chi. That is, in the rotameric chi, the mean chi1 value is sensitive to the chi3 value. If the third diherdal switches from trans to g+, then chi1 would shift in response. Changes to the non-rotameric chi do not effect the rotameric chi. The data structure here is good for this model but no other. More...
 

Namespaces

 core
 A class for reading in the atom type properties.
 
 core::pack
 
 core::pack::dunbrack
 

Functions

bool core::pack::dunbrack::psc_compare (ProbSortClass left, ProbSortClass right)
 
template<Size T, Size N>
void core::pack::dunbrack::initialize_and_read_srsrdl (SemiRotamericSingleResidueDunbrackLibrary< T, N > &srsrdl, bool const nrchi_is_symmetric, Real const nrchi_start_angle, utility::io::izstream &rotamer_definitions, utility::io::izstream &regular_library, utility::io::izstream &continuous_minimization_bbdep)
 
template<Size T, Size N>
void core::pack::dunbrack::initialize_srsrdl (SemiRotamericSingleResidueDunbrackLibrary< T, N > &srsrdl, bool const nrchi_is_symmetric, Real const nrchi_start_angle)