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core::pack::dunbrack::DunbrackAAParameterSet Struct Reference

A small structure to hold overview parameters about the Dunbrack Libraries. More...

#include <RotamerLibrary.hh>

Static Public Member Functions

static DunbrackAAParameterSet get_dun10_aa_parameters ()
 
static DunbrackAAParameterSet get_dun02_aa_parameters ()
 

Public Attributes

utility::vector1< chemical::AA > rotameric_amino_acids
 
utility::vector1< Size > rotameric_n_chi
 
utility::vector1< Size > rotameric_n_bb
 
utility::vector1< chemical::AA > sraa
 AA code for entry i. More...
 
utility::vector1< Size > srnchi
 Number of rotameric chi for entry i; the index of the non-rotameric chi is +1 of the value stored. More...
 
utility::vector1< Size > srnbb
 N bb. More...
 
utility::vector1< bool > scind
 Decision: SCore the nonrotameric chi in a backbone INDependent manner? More...
 
utility::vector1< bool > sampind
 Decision: SAMPle the nonrotameric chi in a backbone INDependent manner? More...
 
utility::vector1< bool > sym
 
utility::vector1< Real > astr
 At what starting angle does the chi data come from? More...
 

Detailed Description

A small structure to hold overview parameters about the Dunbrack Libraries.

Member Function Documentation

DunbrackAAParameterSet core::pack::dunbrack::DunbrackAAParameterSet::get_dun02_aa_parameters ( )
static

References core::pack::dunbrack::RotamerLibrary::initialize_dun02_aa_parameters(), core::chemical::num_canonical_aas, rotameric_amino_acids, rotameric_n_bb, and rotameric_n_chi.

Referenced by core::pack::dunbrack::RotamerLibrary::read_from_binary().

DunbrackAAParameterSet core::pack::dunbrack::DunbrackAAParameterSet::get_dun10_aa_parameters ( )
static

Hard code this data in a single place; adjust the booleans for the backbone independent

References core::chemical::aa_arg, core::chemical::aa_asn, core::chemical::aa_asp, core::chemical::aa_cys, core::chemical::aa_gln, core::chemical::aa_glu, core::chemical::aa_his, core::chemical::aa_ile, core::chemical::aa_leu, core::chemical::aa_lys, core::chemical::aa_met, core::chemical::aa_phe, core::chemical::aa_pro, core::chemical::aa_ser, core::chemical::aa_thr, core::chemical::aa_trp, core::chemical::aa_tyr, core::chemical::aa_val, astr, rotameric_amino_acids, rotameric_n_bb, rotameric_n_chi, sampind, scind, sraa, srnbb, srnchi, and sym.

Referenced by core::pack::dunbrack::RotamerLibrary::binary_is_up_to_date_10(), core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries_10_from_ASCII(), core::pack::dunbrack::RotamerLibrary::read_from_binary(), and core::pack::dunbrack::RotamerLibrary::write_binary_fa_dunbrack_libraries_10().

Member Data Documentation

utility::vector1< Real > core::pack::dunbrack::DunbrackAAParameterSet::astr

At what starting angle does the chi data come from?

Referenced by core::pack::dunbrack::RotamerLibrary::binary_is_up_to_date_10(), core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries_10_from_ASCII(), core::pack::dunbrack::RotamerLibrary::create_srdl(), get_dun10_aa_parameters(), and core::pack::dunbrack::RotamerLibrary::write_binary_fa_dunbrack_libraries_10().

utility::vector1< chemical::AA > core::pack::dunbrack::DunbrackAAParameterSet::rotameric_amino_acids

Referenced by core::pack::dunbrack::RotamerLibrary::binary_is_up_to_date_10(), core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries_10_from_ASCII(), core::pack::dunbrack::RotamerLibrary::create_srdl(), get_dun02_aa_parameters(), get_dun10_aa_parameters(), protocols::features::RotamerFeatures::report_features(), and core::pack::dunbrack::RotamerLibrary::write_binary_fa_dunbrack_libraries_10().

utility::vector1< Size > core::pack::dunbrack::DunbrackAAParameterSet::rotameric_n_bb

Referenced by core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries_10_from_ASCII(), core::pack::dunbrack::RotamerLibrary::create_srdl(), get_dun02_aa_parameters(), get_dun10_aa_parameters(), and protocols::features::RotamerFeatures::report_features().

utility::vector1< Size > core::pack::dunbrack::DunbrackAAParameterSet::rotameric_n_chi

Referenced by core::pack::dunbrack::RotamerLibrary::binary_is_up_to_date_10(), core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries_10_from_ASCII(), core::pack::dunbrack::RotamerLibrary::create_srdl(), get_dun02_aa_parameters(), get_dun10_aa_parameters(), protocols::features::RotamerFeatures::report_features(), and core::pack::dunbrack::RotamerLibrary::write_binary_fa_dunbrack_libraries_10().

utility::vector1< bool > core::pack::dunbrack::DunbrackAAParameterSet::sampind

Decision: SAMPle the nonrotameric chi in a backbone INDependent manner?

Referenced by core::pack::dunbrack::RotamerLibrary::binary_is_up_to_date_10(), core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries_10_from_ASCII(), core::pack::dunbrack::RotamerLibrary::create_srdl(), get_dun10_aa_parameters(), and core::pack::dunbrack::RotamerLibrary::write_binary_fa_dunbrack_libraries_10().

utility::vector1< bool > core::pack::dunbrack::DunbrackAAParameterSet::scind

Decision: SCore the nonrotameric chi in a backbone INDependent manner?

Referenced by core::pack::dunbrack::RotamerLibrary::binary_is_up_to_date_10(), core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries_10_from_ASCII(), core::pack::dunbrack::RotamerLibrary::create_srdl(), get_dun10_aa_parameters(), and core::pack::dunbrack::RotamerLibrary::write_binary_fa_dunbrack_libraries_10().

utility::vector1< chemical::AA > core::pack::dunbrack::DunbrackAAParameterSet::sraa

AA code for entry i.

Referenced by core::pack::dunbrack::RotamerLibrary::binary_is_up_to_date_10(), core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries_10_from_ASCII(), core::pack::dunbrack::RotamerLibrary::create_srdl(), get_dun10_aa_parameters(), protocols::features::RotamerFeatures::report_features(), and core::pack::dunbrack::RotamerLibrary::write_binary_fa_dunbrack_libraries_10().

utility::vector1< Size > core::pack::dunbrack::DunbrackAAParameterSet::srnbb

N bb.

Referenced by core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries_10_from_ASCII(), core::pack::dunbrack::RotamerLibrary::create_srdl(), get_dun10_aa_parameters(), and protocols::features::RotamerFeatures::report_features().

utility::vector1< Size > core::pack::dunbrack::DunbrackAAParameterSet::srnchi

Number of rotameric chi for entry i; the index of the non-rotameric chi is +1 of the value stored.

Referenced by core::pack::dunbrack::RotamerLibrary::binary_is_up_to_date_10(), core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries_10_from_ASCII(), core::pack::dunbrack::RotamerLibrary::create_srdl(), get_dun10_aa_parameters(), protocols::features::RotamerFeatures::report_features(), and core::pack::dunbrack::RotamerLibrary::write_binary_fa_dunbrack_libraries_10().

utility::vector1< bool > core::pack::dunbrack::DunbrackAAParameterSet::sym

Is there symmetry about the rotameric chi? If so, periodicity is 180 degrees, else, 360. Furthermore, if it's symmetric, then the bbdep sampling is at 5 degree intervals and the bbind is at 0.5 degree intervals; otherwise, bbdep is at 10 degrees, and bbind is at 1.

Referenced by core::pack::dunbrack::RotamerLibrary::binary_is_up_to_date_10(), core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries_10_from_ASCII(), core::pack::dunbrack::RotamerLibrary::create_srdl(), get_dun10_aa_parameters(), and core::pack::dunbrack::RotamerLibrary::write_binary_fa_dunbrack_libraries_10().

The documentation for this struct was generated from the following files:
Generated on Fri Apr 23 2021 03:44:33 for Rosetta by   doxygen 1.8.7