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Rosetta 3.5
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why this inheritance pathway? this makes no sense! More...
#include <BinaryProteinSilentStruct.hh>


Public Member Functions | |
| BinaryProteinSilentStruct (Size const nres_in) | |
| Constructors. More... | |
| BinaryProteinSilentStruct () | |
| BinaryProteinSilentStruct (core::pose::Pose const &pose, std::string tag="empty_tag") | |
| virtual SilentStructOP | clone () const |
| void | resize (Size const nres_in) |
| Re-dimension the storage capacity of this BinaryProteinSilentStruct to the given number of residues. More... | |
| ~BinaryProteinSilentStruct () | |
| BinaryProteinSilentStruct & | operator= (BinaryProteinSilentStruct const &src) |
| Test if this BinaryProteinSilentStruct is equal to the given BinaryProteinSilentStruct in terms of conformation. Doesn't check energies. More... | |
| virtual bool | init_from_lines (utility::vector1< std::string > const &lines, SilentFileData &container) |
| Initialize object from a set of lines. More... | |
| virtual void | fill_pose (core::pose::Pose &pose) const |
| Configure the conformation of the given Pose with the conformational data within this BinaryProteinSilentStruct. Calls pose.clear() and rebuilds Pose from scratch using FA_STANDARD residue types. More... | |
| virtual void | fill_pose (core::pose::Pose &pose, core::chemical::ResidueTypeSet const &residue_set) const |
| Configure the conformation of the given Pose with the conformational data within this BinaryProteinSilentStruct. Calls pose.clear() and rebuilds Pose from scratch using the user-specified residue types. More... | |
| virtual void | fill_struct (core::pose::Pose const &pose, std::string tag) |
| opposite of fill_pose More... | |
| virtual void | print_header (std::ostream &out) const |
| print header information More... | |
| virtual void | print_conformation (std::ostream &output) const |
| Prints the conformation information within this BinaryProteinSilentStruct to the given std::ostream. More... | |
| virtual ObjexxFCL::FArray2D< Real > | get_CA_xyz () const |
| returns the positions of the CA atoms More... | |
| virtual Real | CA_rmsd (BinaryProteinSilentStruct other_pss) |
| virtual Real | get_debug_rmsd () |
| calculates the RMSD between the C-alpha atoms of a Pose built from the torsions in this ProteinSilentStruct and the C-alpha atoms from this ProteinSilentStruct. More... | |
| void | add_jump (kinematics::Jump jump) |
| kinematics::RT const & | jump (Size jump_num) const |
| void | fold_tree (kinematics::FoldTree f) |
| kinematics::FoldTree const & | fold_tree () const |
| bool | fullatom () const |
| virtual void | fullatom (bool fullatom) |
| char | secstruct (unsigned int seqpos) const |
| void | secstruct (unsigned int seqpos, char ss) |
| void | symmetry_info (core::conformation::symmetry::SymmetryInfo &s) |
| core::conformation::symmetry::SymmetryInfoCOP | symmetry_info () const |
| bool | is_symmetric () const |
| void | parse_chain_endings (std::istream &stream) |
| void | chain_endings (utility::vector1< Size > const &endings) |
| std::string | chain_endings_str () const |
| utility::vector1< Size > const & | chain_endings () const |
| void | add_chain_ending (Size const seqpos) |
Public Member Functions inherited from core::io::silent::SilentStruct | |
| SilentStruct () | |
| virtual | ~SilentStruct () |
| SilentStruct (SilentStruct const &) | |
| SilentStruct & | operator= (SilentStruct const &) |
| void | set_tag_from_pose (const core::pose::Pose &pose) |
| Sets the tag from the Pose DataCache. More... | |
| void | precision (core::Size precision) |
| core::Size | precision () const |
| void | scoreline_prefix (std::string const &prefix) |
| std::string | scoreline_prefix () const |
| void | finish_pose (core::pose::Pose &pose) const |
| calls optH if command line requests optH. must be called by derived classes. More... | |
| virtual void | print_score_header (std::ostream &out) const |
| only print SCORE: header line More... | |
| virtual void | print_scores (std::ostream &out) const |
| print out a SCORE line to the given ozstream. More... | |
| virtual void | print_comments (std::ostream &out) const |
| print the comments in this SilentStruct. More... | |
| virtual Size | nres () const |
| returns the number of residues contained by this SilentStruct. More... | |
| void | set_decoy_tag (std::string const &tag) |
| set the tag associate with this SilentStruct More... | |
| std::string | decoy_tag () const |
| returns the tag associated with this SilentStruct. More... | |
| core::sequence::AnnotatedSequence const & | sequence () const |
| returns the sequence associated with this SilentStruct. More... | |
| void | nres (Size nres) |
| returns the number of residues in this SilentStruct. More... | |
| void | decoy_tag (std::string const &tag) |
| sets the tag associated with this SilentStruct. More... | |
| void | sequence (core::sequence::AnnotatedSequence const &sequence) |
| sets the sequence for this SilentStruct. More... | |
| void | silent_energies (utility::vector1< SilentEnergy > const &new_se) |
| sets the silent_energies for this SilentStruct. More... | |
| void | sort_silent_scores () |
| sort all the silent energies by their name. More... | |
| bool | has_energy (std::string const scorename) const |
| returns true if this SilentStruct has an energy for the given scorename, returns false otherwise. More... | |
| core::Real | get_energy (std::string const &scorename) const |
| Returns the energy associated with the given scorename if this SilentStruct has an energy for that scorename. Otherwise returns 0. More... | |
| std::string const & | get_string_value (std::string const &scorename) const |
| Returns the energy associated with the given scorename if this SilentStruct has an energy for that scorename. Otherwise returns 0. More... | |
| SilentEnergy const & | get_silent_energy (std::string const &scorename) const |
| Returns the SilentEnergy associated with this scorename. More... | |
| utility::vector1< SilentEnergy > | get_silent_energies () |
| void | set_valid_energies (utility::vector1< std::string > valid) |
| virtual void | clear_energies () |
| Clear all of the energies in the SilentStruct. Doesn't just zero the energies, it entirely removes all knowledge of all energies from this SilentStruct. More... | |
| void | add_energy (std::string scorename, Real value, Real weight=1.0) |
| add a score of a given name and value to this SilentStruct. Takes an optional weight that defaults to 1.0. More... | |
| void | add_string_value (std::string scorename, std::string const &value) |
| add a non-floating point score of a given name and value to this SilentStruct. More... | |
| void | copy_scores (const SilentStruct &src_ss) |
| Copy the score information in the given SilentStruct into this SilentStruct. More... | |
| void | add_comment (std::string name, std::string value) |
| add a named comment to this SilentStruct object. Similar to methods for playing with energies, but mapping is string => string rather than string => Real. More... | |
| bool | has_comment (std::string const &name) const |
| std::string | get_comment (std::string const &name) const |
| void | comment_from_line (std::string const &line) |
| void | erase_comment (std::string const &name) |
| void | clear_comments () |
| std::map< std::string, std::string > | get_all_comments () const |
| void | parse_energies (std::istream &input, utility::vector1< std::string > const &energy_names) |
| void | energies_from_pose (core::pose::Pose const &pose) |
| Initialize this SilentStruct's energies from the given Pose. This sets energies, energy weights, and the output widths for the energies. More... | |
| void | energies_into_pose (core::pose::Pose &pose) const |
| Put the energy information from this SilentStruct into the pose. Energies that correspond to a ScoreType are put into the pose.energies().total_energies() EnergyMap, all other energies are put into the ARBITRARY_FLOAT_DATA map in the pose DataCache. Also sets the scorefxn_weights in the Energies object using the information from this SilentStruct. More... | |
| utility::vector1< SilentEnergy > | energies () const |
| Returns the vector of SilentEnergy objects associated with this SilentStruct object. More... | |
| EnergyNames | energy_names () const |
| Returns the EnergyNames that this SilentStruct contains. More... | |
| void | rename_energies () |
| bool | read_sequence (std::string const &line) |
| void | read_score_headers (std::string const &line, utility::vector1< std::string > &enames, SilentFileData &container) |
| std::string | one_letter_sequence () const |
| strip [...] comment from seqeunce_ and return pure one-letter sequence More... | |
| virtual core::Size | mem_footprint () const |
| void | print_parent_remarks (std::ostream &out) const |
| std::string | get_parent_remark (std::string const &name) const |
| bool | has_parent_remark (std::string const &name) const |
| void | add_parent_remark (std::string const name, std::string const value) |
| void | get_parent_remark_from_line (std::string const line) |
Additional Inherited Members | |
Protected Member Functions inherited from core::io::silent::SilentStruct | |
| void | detect_fullatom (core::Size pos, core::Size natoms, bool &fullatom, bool &well_defined) |
| @ brief helper to detect fullatom input More... | |
why this inheritance pathway? this makes no sense!
Definition at line 47 of file BinaryProteinSilentStruct.hh.
| core::io::silent::BinaryProteinSilentStruct::BinaryProteinSilentStruct | ( | Size const | nres_in) |
Constructors.
Definition at line 88 of file BinaryProteinSilentStruct.cc.
References bJumps_use_IntraResStub_, fullatom_, core::io::silent::SilentStruct::nres(), resize(), and symminfo_.
| core::io::silent::BinaryProteinSilentStruct::BinaryProteinSilentStruct | ( | ) |
Definition at line 101 of file BinaryProteinSilentStruct.cc.
References bJumps_use_IntraResStub_, core::io::silent::SilentStruct::decoy_tag(), fullatom_, core::io::silent::SilentStruct::nres(), and symminfo_.
Referenced by clone().
| core::io::silent::BinaryProteinSilentStruct::BinaryProteinSilentStruct | ( | core::pose::Pose const & | pose, |
| std::string | tag = "empty_tag" |
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Definition at line 115 of file BinaryProteinSilentStruct.cc.
References bJumps_use_IntraResStub_, fill_struct(), and symminfo_.
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Definition at line 71 of file BinaryProteinSilentStruct.hh.
| void core::io::silent::BinaryProteinSilentStruct::add_chain_ending | ( | Size const | seqpos) |
Definition at line 178 of file BinaryProteinSilentStruct.cc.
References chain_endings_, is_symmetric(), core::io::silent::SilentStruct::nres(), symmetry_info(), and core::io::silent::tr().
Referenced by parse_chain_endings().
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Definition at line 125 of file BinaryProteinSilentStruct.hh.
References jumps_, and core::kinematics::Jump::rt().
Referenced by fill_struct(), and init_from_lines().
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Definition at line 732 of file BinaryProteinSilentStruct.cc.
References get_CA_xyz(), and core::io::silent::SilentStruct::nres().
Referenced by protocols::loophash::MPI_LoopHashRefine::add_structure_to_library_add_n_replace(), and protocols::loophash::WorkUnit_LoopHash::run().
| void core::io::silent::BinaryProteinSilentStruct::chain_endings | ( | utility::vector1< Size > const & | endings) |
Definition at line 217 of file BinaryProteinSilentStruct.cc.
References chain_endings_, is_symmetric(), core::io::silent::SilentStruct::nres(), symmetry_info(), and core::io::silent::tr().
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Definition at line 172 of file BinaryProteinSilentStruct.hh.
References chain_endings_.
Referenced by chain_endings_str(), fill_pose(), fill_struct(), and print_conformation().
| std::string core::io::silent::BinaryProteinSilentStruct::chain_endings_str | ( | ) | const |
Definition at line 206 of file BinaryProteinSilentStruct.cc.
References chain_endings(), and core::sequence::end.
Referenced by print_conformation().
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Implements core::io::silent::SilentStruct.
Definition at line 61 of file BinaryProteinSilentStruct.hh.
References BinaryProteinSilentStruct().
Referenced by fill_struct().
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Configure the conformation of the given Pose with the conformational data within this BinaryProteinSilentStruct. Calls pose.clear() and rebuilds Pose from scratch using FA_STANDARD residue types.
Reimplemented from core::io::silent::SilentStruct.
Definition at line 516 of file BinaryProteinSilentStruct.cc.
References core::chemical::CENTROID, core::chemical::FA_STANDARD, fullatom(), core::chemical::ChemicalManager::get_instance(), core::chemical::ChemicalManager::residue_type_set(), and core::io::silent::tr().
Referenced by get_debug_rmsd().
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Configure the conformation of the given Pose with the conformational data within this BinaryProteinSilentStruct. Calls pose.clear() and rebuilds Pose from scratch using the user-specified residue types.
Reimplemented from core::io::silent::SilentStruct.
Definition at line 530 of file BinaryProteinSilentStruct.cc.
References core::pose::Pose::annotated_sequence(), atm_coords_, core::pose::Pose::batch_set_xyz(), bJumps_use_IntraResStub_, chain_endings(), core::conformation::Conformation::chain_endings(), core::scoring::Energies::clear(), core::pose::Pose::conformation(), core::pose::Pose::energies(), core::io::silent::SilentStruct::finish_pose(), fold_tree(), core::pose::Pose::fold_tree(), fullatom(), core::pose::initialize_disulfide_bonds(), core::pose::Pose::is_fullatom(), core::pose::symmetry::is_symmetric(), is_symmetric(), jump(), core::kinematics::FoldTree::jump_edge(), core::pose::symmetry::make_asymmetric_pose(), core::pose::make_pose_from_sequence(), core::pose::symmetry::make_symmetric_pose(), core::pose::named_stub_id_to_stub_id(), core::conformation::Residue::natoms(), core::io::silent::SilentStruct::nres(), core::kinematics::FoldTree::num_jump(), core::io::silent::SilentStruct::one_letter_sequence(), core::pose::Pose::residue(), secstruct_, core::io::silent::SilentStruct::sequence(), core::pose::Pose::set_jump(), core::pose::Pose::set_secstruct(), core::conformation::Conformation::set_stub_transform(), core::kinematics::Edge::start(), protocols::loops::start, core::kinematics::Edge::stop(), protocols::loops::stop, symmetry_info(), and core::io::silent::tr().
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opposite of fill_pose
Implements core::io::silent::SilentStruct.
Definition at line 126 of file BinaryProteinSilentStruct.cc.
References add_jump(), core::pose::Pose::annotated_sequence(), atm_coords_, core::conformation::Residue::atom(), chain_endings(), core::conformation::Conformation::chain_endings(), clone(), core::pose::Pose::conformation(), core::io::silent::SilentStruct::decoy_tag(), core::io::silent::SilentStruct::energies_from_pose(), fold_tree(), core::pose::Pose::fold_tree(), fold_tree_, fullatom(), core::pose::Pose::is_fullatom(), core::pose::symmetry::is_symmetric(), is_symmetric(), core::pose::Pose::jump(), jumps_, core::conformation::Residue::natoms(), core::kinematics::FoldTree::num_jump(), core::pose::Pose::residue(), resize(), core::pose::Pose::secstruct(), secstruct_, core::io::silent::SilentStruct::sequence(), core::io::silent::SilentStruct::set_tag_from_pose(), core::pose::symmetry::symmetry_info(), symmetry_info(), core::pose::Pose::total_residue(), core::io::silent::tr(), and core::conformation::Atom::xyz().
Referenced by BinaryProteinSilentStruct(), and protocols::checkpoint::pose_to_binary_silent_file().
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Definition at line 133 of file BinaryProteinSilentStruct.hh.
References fold_tree_.
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Definition at line 137 of file BinaryProteinSilentStruct.hh.
References fold_tree_.
Referenced by fill_pose(), fill_struct(), init_from_lines(), and print_conformation().
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Definition at line 141 of file BinaryProteinSilentStruct.hh.
References fullatom_.
Referenced by fill_pose(), fill_struct(), and fullatom().
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Definition at line 145 of file BinaryProteinSilentStruct.hh.
References fullatom(), and fullatom_.
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returns the positions of the CA atoms
Implements core::io::silent::SilentStruct.
Definition at line 720 of file BinaryProteinSilentStruct.cc.
References atm_coords_, and core::io::silent::SilentStruct::nres().
Referenced by CA_rmsd().
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calculates the RMSD between the C-alpha atoms of a Pose built from the torsions in this ProteinSilentStruct and the C-alpha atoms from this ProteinSilentStruct.
Implements core::io::silent::SilentStruct.
Definition at line 700 of file BinaryProteinSilentStruct.cc.
References atm_coords_, fill_pose(), core::pose::Pose::residue(), core::pose::Pose::total_residue(), and core::conformation::Residue::xyz().
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Initialize object from a set of lines.
Implements core::io::silent::SilentStruct.
Definition at line 232 of file BinaryProteinSilentStruct.cc.
References core::io::silent::SilentStruct::add_comment(), add_jump(), atm_coords_, bJumps_use_IntraResStub_, chain_endings_, core::io::silent::SilentStruct::decoy_tag(), core::io::silent::SilentStruct::detect_fullatom(), core::sequence::end, core::io::silent::energynames, fold_tree(), fold_tree_, fullatom_, core::io::silent::SilentFileData::get_shared_silent_data(), jump(), jumps_, core::io::silent::SilentStruct::nres(), core::kinematics::FoldTree::num_jump(), core::io::silent::SilentStruct::one_letter_sequence(), parse_chain_endings(), core::io::silent::SilentStruct::parse_energies(), core::kinematics::FoldTree::put_jump_stubs_intra_residue(), resize(), secstruct_, core::io::silent::SilentStruct::sequence(), core::io::silent::SilentFileData::set_shared_silent_data(), core::kinematics::FoldTree::simple_tree(), core::io::silent::simplesequencedata, core::io::serialization::size(), core::scoring::electron_density::swap4_aligned(), symmetry_info(), and core::io::silent::tr().
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Definition at line 165 of file BinaryProteinSilentStruct.hh.
References symminfo_.
Referenced by add_chain_ending(), chain_endings(), fill_pose(), fill_struct(), and print_conformation().
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Definition at line 129 of file BinaryProteinSilentStruct.hh.
References jumps_.
Referenced by fill_pose(), init_from_lines(), and print_conformation().
| BinaryProteinSilentStruct & core::io::silent::BinaryProteinSilentStruct::operator= | ( | BinaryProteinSilentStruct const & | src) |
Test if this BinaryProteinSilentStruct is equal to the given BinaryProteinSilentStruct in terms of conformation. Doesn't check energies.
Definition at line 740 of file BinaryProteinSilentStruct.cc.
| void core::io::silent::BinaryProteinSilentStruct::parse_chain_endings | ( | std::istream & | stream) |
Definition at line 191 of file BinaryProteinSilentStruct.cc.
References add_chain_ending().
Referenced by init_from_lines().
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Prints the conformation information within this BinaryProteinSilentStruct to the given std::ostream.
Implements core::io::silent::SilentStruct.
Definition at line 639 of file BinaryProteinSilentStruct.cc.
References atm_coords_, chain_endings(), chain_endings_str(), core::io::silent::SilentStruct::decoy_tag(), core::sequence::end, fold_tree(), is_symmetric(), jump(), core::io::silent::SilentStruct::nres(), core::kinematics::FoldTree::num_jump(), secstruct_, core::io::silent::SilentStruct::sequence(), core::io::serialization::size(), and symmetry_info().
Referenced by core::pose::compare_binary_protein_silent_struct().
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print header information
Reimplemented from core::io::silent::SilentStruct.
Definition at line 633 of file BinaryProteinSilentStruct.cc.
References core::io::silent::SilentStruct::print_header().
| void core::io::silent::BinaryProteinSilentStruct::resize | ( | Size const | nres_in) |
Re-dimension the storage capacity of this BinaryProteinSilentStruct to the given number of residues.
Resize this silent-struct to the appropriate number of residues.
Definition at line 501 of file BinaryProteinSilentStruct.cc.
References atm_coords_, fold_tree_, core::kinematics::FoldTree::is_simple_tree(), core::io::silent::SilentStruct::nres(), secstruct_, and core::kinematics::FoldTree::simple_tree().
Referenced by BinaryProteinSilentStruct(), fill_struct(), and init_from_lines().
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Definition at line 149 of file BinaryProteinSilentStruct.hh.
References secstruct_.
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Definition at line 153 of file BinaryProteinSilentStruct.hh.
References secstruct_.
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Definition at line 157 of file BinaryProteinSilentStruct.hh.
References symminfo_.
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Definition at line 161 of file BinaryProteinSilentStruct.hh.
References symminfo_.
Referenced by add_chain_ending(), chain_endings(), fill_pose(), fill_struct(), init_from_lines(), and print_conformation().
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Definition at line 187 of file BinaryProteinSilentStruct.hh.
Referenced by fill_pose(), fill_struct(), get_CA_xyz(), get_debug_rmsd(), init_from_lines(), print_conformation(), and resize().
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Definition at line 183 of file BinaryProteinSilentStruct.hh.
Referenced by BinaryProteinSilentStruct(), fill_pose(), and init_from_lines().
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Definition at line 186 of file BinaryProteinSilentStruct.hh.
Referenced by add_chain_ending(), chain_endings(), and init_from_lines().
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Definition at line 184 of file BinaryProteinSilentStruct.hh.
Referenced by fill_struct(), fold_tree(), init_from_lines(), and resize().
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Definition at line 178 of file BinaryProteinSilentStruct.hh.
Referenced by BinaryProteinSilentStruct(), fullatom(), and init_from_lines().
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Definition at line 182 of file BinaryProteinSilentStruct.hh.
Referenced by add_jump(), fill_struct(), init_from_lines(), and jump().
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Definition at line 180 of file BinaryProteinSilentStruct.hh.
Referenced by fill_pose(), fill_struct(), init_from_lines(), print_conformation(), resize(), and secstruct().
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Definition at line 185 of file BinaryProteinSilentStruct.hh.
Referenced by BinaryProteinSilentStruct(), is_symmetric(), and symmetry_info().
1.8.4