Rosetta
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why this inheritance pathway? this makes no sense! More...
#include <BinarySilentStruct.hh>
Public Member Functions | |
BinarySilentStruct (SilentFileOptions const &opts, Size const nres_in) | |
Constructors. More... | |
BinarySilentStruct (SilentFileOptions const &opts) | |
BinarySilentStruct (SilentFileOptions const &opts, core::pose::Pose const &pose, std::string tag="empty_tag") | |
BinarySilentStruct (BinarySilentStruct const &src) | |
BinarySilentStructOP | shared_from_this () |
SilentStructOP | clone () const override |
BinarySilentStruct & | operator= (BinarySilentStruct const &src) |
Assignment operator. More... | |
void | resize (Size const nres_in) |
Re-dimension the storage capacity of this BinarySilentStruct to the given number of residues. More... | |
~BinarySilentStruct () override | |
bool | init_from_lines (utility::vector1< std::string > const &lines, SilentFileData &container) override |
Initialize object from a set of lines. More... | |
bool | init_from_lines (utility::vector1< std::string > const &lines, SilentFileData &container, bool const skip_read_from_container) |
Initialize object from a set of lines. More... | |
void | fill_pose (core::pose::Pose &pose, bool const metapatches=true) const override |
Configure the conformation of the given Pose with the conformational data within this BinarySilentStruct. Calls pose.clear() and rebuilds Pose from scratch using FA_STANDARD residue types. More... | |
void | fill_pose (core::pose::Pose &pose, core::chemical::ResidueTypeSet const &residue_set, bool const metapatches=true) const override |
Configure the conformation of the given Pose with the conformational data within this BinarySilentStruct. Calls pose.clear() and rebuilds Pose from scratch using the user-specified residue types. More... | |
void | fill_struct (core::pose::Pose const &pose, std::string const &tag) override |
opposite of fill_pose More... | |
void | setup_other_poses (core::pose::Pose &pose, core::chemical::ResidueTypeSet const &residue_set) const |
for stepwise modeling, setup other_poses inside full_model_info More... | |
void | print_header (std::ostream &out) const override |
print header information More... | |
void | print_conformation (std::ostream &output) const override |
Prints the conformation information within this BinarySilentStruct to the given std::ostream. More... | |
ObjexxFCL::FArray2D< Real > | get_CA_xyz () const override |
returns the positions of the CA atoms More... | |
virtual Real | CA_rmsd (BinarySilentStruct other_pss) |
core::Real | get_debug_rmsd () override |
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 |
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) |
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SilentStruct (SilentFileOptions const &opts) | |
~SilentStruct () override | |
SilentStruct (SilentStruct const &) | |
SilentStruct & | operator= (SilentStruct const &) |
SilentStructCOP | get_self_ptr () const |
self pointers More... | |
SilentStructOP | get_self_ptr () |
void | fill_pose (core::pose::Pose &pose, core::chemical::ResidueTypeSetCOP residue_set, bool const metapatches=true) const |
non-virtual interface that takes a ResidueTypeSetCOP (instead of a const & to one) and invokes the virtual method that takes the const &. More... | |
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 void | print_residue_numbers (std::ostream &out) const |
print the resnum in this SilentStruct, if filled. More... | |
virtual void | print_submotif_info (std::ostream &out) const |
print the submotif_info in this SilentStruct, if filled. 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 const &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 const &scorename, std::string const &value, int const index=-1) |
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 | comment_from_line (std::string const &line, bool const include_silentfile_comments) |
Creates and adds a comment from an input REMARK line. More... | |
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) |
void | set_residue_numbers (utility::vector1< int > const &residue_numbers) |
void | set_chains (utility::vector1< char > const &chains) |
void | set_full_model_parameters (core::pose::full_model_info::FullModelParametersCOP setting) |
core::pose::full_model_info::FullModelParametersCOP | full_model_parameters () const |
void | set_segment_IDs (utility::vector1< std::string > const &segids) |
void | fill_struct_with_residue_numbers (pose::Pose const &pose) |
void | fill_other_struct_list (pose::Pose const &pose) |
void | residue_numbers_into_pose (pose::Pose &pose) const |
void | full_model_info_into_pose (pose::Pose &pose) const |
void | figure_out_residue_numbers_from_line (std::istream &line_stream) |
void | figure_out_segment_ids_from_line (std::istream &line_stream) |
void | add_submotif_info_from_line (std::istream &line_stream) |
void | fill_struct_with_submotif_info_list (pose::Pose const &pose) |
utility::vector1< SilentStructOP > const & | other_struct_list () const |
utility::vector1< SilentStructOP > & | nonconst_other_struct_list () |
void | add_other_struct (SilentStructOP silent_struct) |
virtual void | set_force_bitflip (bool const setting) |
Sets whether conversion from big-endian to little-endian (or the converse) should be forced when a binary silent structure is initialized from lines. More... | |
virtual bool | force_bitflip () const |
Gets whether conversion from big-endian to little-endian (or the converse) should be forced when a binary silent structure is initialized from lines. More... | |
SilentFileOptions const & | options () const |
Private Types | |
typedef SilentStruct | Parent |
Private Attributes | |
bool | fullatom_ |
utility::vector1< char > | secstruct_ |
utility::vector1< std::pair< core::id::NamedAtomID, core::id::NamedAtomID > > | noncanonical_residue_connections_ |
utility::vector1< kinematics::RT > | jumps_ |
bool | bJumps_use_IntraResStub_ |
kinematics::FoldTree | fold_tree_ |
core::conformation::symmetry::SymmetryInfoOP | symminfo_ |
utility::vector1< Size > | chain_endings_ |
utility::vector1< utility::vector1< numeric::xyzVector< float > > > | atm_coords_ |
Additional Inherited Members | |
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void | detect_fullatom (core::Size pos, core::Size natoms, bool &fullatom, bool &well_defined) |
@ brief helper to detect fullatom input More... | |
void | extract_writeable_cacheable_data (core::pose::Pose const &pose) |
add string serialization of all WriteableCacheableData in as comments. More... | |
why this inheritance pathway? this makes no sense!
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core::io::silent::BinarySilentStruct::BinarySilentStruct | ( | SilentFileOptions const & | opts, |
Size const | nres_in | ||
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Constructors.
References bJumps_use_IntraResStub_, fullatom_, core::io::silent::SilentStruct::nres(), resize(), and symminfo_.
core::io::silent::BinarySilentStruct::BinarySilentStruct | ( | SilentFileOptions const & | opts | ) |
core::io::silent::BinarySilentStruct::BinarySilentStruct | ( | SilentFileOptions const & | opts, |
core::pose::Pose const & | pose, | ||
std::string | tag = "empty_tag" |
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References bJumps_use_IntraResStub_, fill_struct(), and symminfo_.
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void core::io::silent::BinarySilentStruct::add_chain_ending | ( | Size const | seqpos | ) |
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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References jump(), and jumps_.
Referenced by fill_struct(), and init_from_lines().
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References get_CA_xyz(), and core::io::silent::SilentStruct::nres().
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References chain_endings_.
Referenced by chain_endings_str(), fill_pose(), fill_struct(), and print_conformation().
void core::io::silent::BinarySilentStruct::chain_endings | ( | utility::vector1< Size > const & | endings | ) |
std::string core::io::silent::BinarySilentStruct::chain_endings_str | ( | ) | const |
References chain_endings().
Referenced by print_conformation().
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Implements core::io::silent::SilentStruct.
Referenced by fill_struct().
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Configure the conformation of the given Pose with the conformational data within this BinarySilentStruct. Calls pose.clear() and rebuilds Pose from scratch using FA_STANDARD residue types.
Reimplemented from core::io::silent::SilentStruct.
References core::chemical::CENTROID_t, core::chemical::FULL_ATOM_t, fullatom(), core::pose::Pose::residue_type_set_for_pose(), and core::io::silent::tr().
Referenced by core::pack::interaction_graph::generate_pose_from_packer_description(), core::pack::interaction_graph::generate_rotamers_from_packer_solution_description(), and get_debug_rmsd().
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Configure the conformation of the given Pose with the conformational data within this BinarySilentStruct. Calls pose.clear() and rebuilds Pose from scratch using the user-specified residue types.
Reimplemented from core::io::silent::SilentStruct.
References core::pose::Pose::annotated_sequence(), atm_coords_, core::pose::Pose::batch_set_xyz(), bJumps_use_IntraResStub_, core::chemical::C_METHYLAMIDATION, core::conformation::Conformation::chain_endings(), chain_endings(), core::scoring::Energies::clear(), core::pose::Pose::conformation(), core::conformation::Conformation::declare_chemical_bond(), core::io::silent::SilentStruct::decoy_tag(), core::pose::Pose::energies(), core::io::silent::SilentStruct::finish_pose(), fold_tree(), core::pose::Pose::fold_tree(), fullatom(), core::conformation::Residue::has_variant_type(), core::pose::initialize_disulfide_bonds(), core::pose::Pose::is_fullatom(), core::pose::symmetry::is_mirror_symmetric(), is_symmetric(), core::pose::symmetry::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(), protocols::mean_field::min(), core::chemical::N_ACETYLATION, core::conformation::Residue::name(), core::pose::named_stub_id_to_stub_id(), core::conformation::Residue::natoms(), core::conformation::Residue::nheavyatoms(), noncanonical_residue_connections_, 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(), setup_other_poses(), 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
Reimplemented from core::io::silent::SilentStruct.
References add_jump(), atm_coords_, core::conformation::Residue::atom(), core::chemical::ResidueType::atom_name(), core::chemical::ResidueConnection::atomno(), core::conformation::Conformation::chain_endings(), chain_endings(), clone(), core::pose::Pose::conformation(), core::conformation::Residue::connect_map(), core::conformation::Residue::connected_residue_at_resconn(), core::chemical::ResConnID::connid(), core::io::silent::SilentStruct::fill_other_struct_list(), core::io::silent::SilentStruct::fill_struct(), core::io::silent::SilentStruct::fill_struct_with_residue_numbers(), core::io::silent::SilentStruct::fill_struct_with_submotif_info_list(), fold_tree(), core::pose::Pose::fold_tree(), fold_tree_, fullatom(), core::kinematics::FoldTree::is_cutpoint(), core::pose::Pose::is_fullatom(), is_symmetric(), core::pose::symmetry::is_symmetric(), core::pose::Pose::jump(), jumps_, core::chemical::ResidueType::lower_connect_id(), core::chemical::ResidueType::n_possible_residue_connections(), core::conformation::Residue::natoms(), noncanonical_residue_connections_, core::kinematics::FoldTree::num_jump(), core::pose::Pose::residue(), core::conformation::Residue::residue_connection(), core::pose::Pose::residue_type(), resize(), core::pose::Pose::secstruct(), secstruct_, core::pose::Pose::size(), symmetry_info(), core::pose::symmetry::symmetry_info(), core::io::silent::tr(), core::chemical::ResidueType::upper_connect_id(), and core::conformation::Atom::xyz().
Referenced by BinarySilentStruct().
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References fold_tree_.
Referenced by fill_pose(), fill_struct(), init_from_lines(), and print_conformation().
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References fold_tree_.
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References fullatom_.
Referenced by fill_pose(), fill_struct(), and fullatom().
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References fullatom(), and fullatom_.
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returns the positions of the CA atoms
Implements core::io::silent::SilentStruct.
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.
References atm_coords_, fill_pose(), core::pose::Pose::residue(), core::pose::Pose::size(), and core::conformation::Residue::xyz().
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Initialize object from a set of lines.
Does not skip read from container.
Implements core::io::silent::SilentStruct.
Referenced by core::pack::interaction_graph::generate_pose_from_packer_description(), and core::pack::interaction_graph::generate_rotamers_from_packer_solution_description().
bool core::io::silent::BinarySilentStruct::init_from_lines | ( | utility::vector1< std::string > const & | lines, |
SilentFileData & | container, | ||
bool const | skip_read_from_container | ||
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Initialize object from a set of lines.
If skip_read_from_container is true, then the container object is not used.
References add_jump(), core::io::silent::SilentStruct::add_submotif_info_from_line(), atm_coords_, bJumps_use_IntraResStub_, chain_endings_, core::io::silent::SilentStruct::comment_from_line(), core::io::silent::SilentStruct::decoy_tag(), core::io::silent::SilentStruct::detect_fullatom(), core::sequence::end, core::io::silent::energynames, core::io::silent::SilentStruct::figure_out_residue_numbers_from_line(), core::io::silent::SilentStruct::figure_out_segment_ids_from_line(), fold_tree(), fold_tree_, core::io::silent::SilentStruct::force_bitflip(), fullatom_, core::io::silent::SilentFileData::get_shared_silent_data(), core::io::silent::SilentFileOptions::in_fullatom(), jump(), jumps_, noncanonical_residue_connections_, core::io::silent::SilentStruct::nres(), core::kinematics::FoldTree::num_jump(), core::io::silent::SilentStruct::one_letter_sequence(), core::io::silent::SilentStruct::options(), parse_chain_endings(), core::io::silent::SilentStruct::parse_energies(), core::kinematics::FoldTree::put_jump_stubs_intra_residue(), resize(), core::io::silent::SilentStruct::scoreline_prefix(), secstruct_, core::io::silent::SilentStruct::sequence(), core::io::silent::SilentFileData::set_shared_silent_data(), core::kinematics::FoldTree::simple_tree(), core::io::silent::simplesequencedata, core::scoring::electron_density::swap4_aligned(), symmetry_info(), and core::io::silent::tr().
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References symminfo_.
Referenced by add_chain_ending(), chain_endings(), fill_pose(), fill_struct(), and print_conformation().
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References jumps_.
Referenced by add_jump(), fill_pose(), init_from_lines(), and print_conformation().
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Assignment operator.
void core::io::silent::BinarySilentStruct::parse_chain_endings | ( | std::istream & | stream | ) |
References add_chain_ending().
Referenced by init_from_lines().
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Prints the conformation information within this BinarySilentStruct to the given std::ostream.
Implements core::io::silent::SilentStruct.
References atm_coords_, chain_endings(), chain_endings_str(), core::io::silent::SilentStruct::decoy_tag(), fold_tree(), is_symmetric(), jump(), noncanonical_residue_connections_, core::io::silent::SilentStruct::nres(), core::kinematics::FoldTree::num_jump(), core::io::silent::SilentStruct::options(), secstruct_, core::io::silent::SilentStruct::sequence(), and symmetry_info().
Referenced by core::pose::compare_binary_protein_silent_struct(), and core::pack::interaction_graph::get_annealable_graph_summary().
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print header information
Reimplemented from core::io::silent::SilentStruct.
References core::io::silent::SilentStruct::full_model_parameters(), core::conformation::membrane::out, and core::io::silent::SilentStruct::print_header().
void core::io::silent::BinarySilentStruct::resize | ( | Size const | nres_in | ) |
Re-dimension the storage capacity of this BinarySilentStruct to the given number of residues.
Resize this silent-struct to the appropriate number of residues.
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 BinarySilentStruct(), fill_struct(), and init_from_lines().
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References secstruct_.
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References secstruct_.
void core::io::silent::BinarySilentStruct::setup_other_poses | ( | core::pose::Pose & | pose, |
core::chemical::ResidueTypeSet const & | residue_set | ||
) | const |
for stepwise modeling, setup other_poses inside full_model_info
for stepwise modeling, setup other_poses inside full_model_info. this could go into SilentStruct parent class, if needed.
References core::pose::full_model_info::FullModelInfo::add_other_pose(), core::pose::full_model_info::nonconst_full_model_info(), core::scoring::other_pose, and core::io::silent::SilentStruct::other_struct_list().
Referenced by fill_pose().
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References symminfo_.
Referenced by add_chain_ending(), chain_endings(), fill_pose(), fill_struct(), init_from_lines(), and print_conformation().
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References symminfo_.
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Referenced by fill_pose(), fill_struct(), get_CA_xyz(), get_debug_rmsd(), init_from_lines(), print_conformation(), and resize().
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Referenced by BinarySilentStruct(), fill_pose(), and init_from_lines().
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Referenced by add_chain_ending(), chain_endings(), and init_from_lines().
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Referenced by fill_struct(), fold_tree(), init_from_lines(), and resize().
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Referenced by BinarySilentStruct(), fullatom(), and init_from_lines().
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Referenced by add_jump(), fill_struct(), init_from_lines(), and jump().
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Referenced by fill_pose(), fill_struct(), init_from_lines(), and print_conformation().
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Referenced by fill_pose(), fill_struct(), init_from_lines(), print_conformation(), resize(), and secstruct().
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Referenced by BinarySilentStruct(), is_symmetric(), and symmetry_info().