 |
Rosetta Protocols
2014.35
|
|
Rosetta Protocols
2014.35
|
Basic class for sidechain sampling that pulls data from the Dunbrack rotamer library. The samples that are returned are the basic rotamers and do not include any expansions by the "ex" flags. More...
#include <ProteinSCSampler.hh>
Public Member Functions | |
| DunbrackSCSampler () | |
| void | set_desymmeterize (bool setting) |
| Should amino acids that are symmetric about their final chi torsion be treated as if they actually are not symmetric? This can be useful if you want to set a constraint to one side of the amino acid and a second constraint to the other side. E.g., let's say you want OD1 on ASP to contact one thing 1, and OD2 to contact thing 2. If you were to specify the constraint to atom type OOC, then you wouldn't be able to prevent the case where OD1 contacted both things. This functionality can be activated in the matcher constraint file by adding DESYMMETERIZE to the ALGORITHM_INFO:: block in a matcher constraint file. E.g. <APL NOTE: FILL IN THE REST OF THE COMMENTS HERE> More... | |
| bool | desymmeterize () const |
| virtual DunbrackRotamerSampleDataVector | samples (ScaffoldBuildPoint const &bb_conf, core::chemical::ResidueType const &restype) const |
 Public Member Functions inherited from protocols::match::upstream::ProteinSCSampler | |
| virtual | ~ProteinSCSampler () |
Private Attributes | |
| bool | desymmeterize_ |
Additional Inherited Members | |
| Public Types inherited from protocols::match::upstream::ProteinSCSampler | |
| typedef core::pack::dunbrack::DunbrackRotamerSampleData | DunbrackRotamerSampleData |
| typedef utility::vector1 < DunbrackRotamerSampleData > | DunbrackRotamerSampleDataVector |
Basic class for sidechain sampling that pulls data from the Dunbrack rotamer library. The samples that are returned are the basic rotamers and do not include any expansions by the "ex" flags.
| protocols::match::upstream::DunbrackSCSampler::DunbrackSCSampler | ( | ) |
| bool protocols::match::upstream::DunbrackSCSampler::desymmeterize | ( | ) | const |
References desymmeterize_.
|
virtual |
If there is no library, returns a one-element vector.
Implements protocols::match::upstream::ProteinSCSampler.
References core::chemical::ResidueType::aa(), aa_asp, aa_glu, aa_phe, aa_tyr, core::pack::dunbrack::DunbrackRotamerSampleData::chi_is_nonrotameric(), core::pack::dunbrack::DunbrackRotamerSampleData::chi_mean(), desymmeterize_, core::pack::dunbrack::RotamerLibrary::get_rsd_library(), protocols::match::upstream::ScaffoldBuildPoint::index(), core::chemical::ResidueType::name(), core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_lower_boundary(), core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_upper_boundary(), protocols::match::upstream::ProteinBackboneBuildPoint::phi(), protocols::match::upstream::ProteinBackboneBuildPoint::psi(), core::pack::dunbrack::DunbrackRotamerSampleData::set_chi_mean(), core::pack::dunbrack::DunbrackRotamerSampleData::set_nrchi_lower_boundary(), core::pack::dunbrack::DunbrackRotamerSampleData::set_nrchi_upper_boundary(), utility::to_string(), and utility_exit_with_message.
| void protocols::match::upstream::DunbrackSCSampler::set_desymmeterize | ( | bool | setting | ) |
Should amino acids that are symmetric about their final chi torsion be treated as if they actually are not symmetric? This can be useful if you want to set a constraint to one side of the amino acid and a second constraint to the other side. E.g., let's say you want OD1 on ASP to contact one thing 1, and OD2 to contact thing 2. If you were to specify the constraint to atom type OOC, then you wouldn't be able to prevent the case where OD1 contacted both things. This functionality can be activated in the matcher constraint file by adding DESYMMETERIZE to the ALGORITHM_INFO:: block in a matcher constraint file. E.g. <APL NOTE: FILL IN THE REST OF THE COMMENTS HERE>
References desymmeterize_.
|
private |
Referenced by desymmeterize(), samples(), and set_desymmeterize().
1.8.7