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| | ProteinSilentStruct_Template (SilentFileOptions const &opts, core::pose::Pose const &pose, std::string tag="empty_tag", bool fa=false) |
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| | ProteinSilentStruct_Template (SilentFileOptions const &opts, Size const nres_in) |
| | Constructors. More...
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| | ProteinSilentStruct_Template (SilentFileOptions const &opts) |
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| SilentStructOP | clone () const override |
| | Returns a new ProteinSilentStruct with a copy of the information in this ProteinSilentStruct. More...
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| | ~ProteinSilentStruct_Template () override |
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| | ProteinSilentStruct_Template (ProteinSilentStruct_Template< T > const &)=default |
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| ProteinSilentStruct_Template< T > & | operator= (ProteinSilentStruct_Template< T > const &src) |
| | Test if this ProteinSilentStruct is equal to the given – [sic]!! ProteinSilentStruct_Template<T> in terms of conformation. Doesn't check energies. (This is substantially different than the behavior of the copy constructor) More...
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| bool | init_from_lines (utility::vector1< std::string > const &lines, SilentFileData &container) override |
| | Tells this ProteinSilentStruct object to initialize itself from. More...
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| 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 ProteinSilentStruct. Calls pose.clear() and rebuilds Pose from scratch using FA_STANDARD residue types. More...
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| 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 ProteinSilentStruct. Calls pose.clear() and rebuilds Pose from scratch using the user-specified residue types. More...
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| void | fill_struct (core::pose::Pose const &pose, std::string tag="empty_tag") override |
| | opposite of fill_pose More...
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| void | print_conformation (std::ostream &output) const override |
| | Prints the conformation information within this. More...
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| bool | fullatom () const |
| | data getters/setters More...
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| void | fullatom (bool fullatom) |
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| Real | phi (Size const seqpos) const |
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| Real | psi (Size const seqpos) const |
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| Real | omega (Size const seqpos) const |
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| char | secstruct (Size const seqpos) const |
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| Real | chi (Size const seqpos, Size const chi_num) const |
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| Size | n_chi (Size const seqpos) const |
| | returns the number of chis at this position. More...
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| numeric::xyzVector< T > const & | coords (Size const seqpos) const |
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utility::vector1
< numeric::xyzVector< T >
> const & | coords () const |
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| void | phi (Size const seqpos, Real const phi) |
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| void | psi (Size const seqpos, Real const psi) |
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| void | omega (Size const seqpos, Real const omega) |
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| void | secstruct (Size const seqpos, char const ss) |
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| utility::vector1< Size > const & | chain_endings () const |
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| void | chain_endings (utility::vector1< Size > const &endings) |
| | set the list of chain endings More...
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| void | add_chain_ending (Size const seqpos) |
| | add a chain ending to the list More...
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| void | chi (Size const seqpos, utility::vector1< T > const &chis) |
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| void | chi (Size const seqpos, Size const chi_num, Real const chi) |
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| Size | max_chi () const |
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| void | coords (Size const seqpos, numeric::xyzVector< T > const &coords) |
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| void | fold_tree (kinematics::FoldTree const &f) |
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| kinematics::FoldTree const & | fold_tree () const |
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| bool | is_symmetric () const |
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| void | symmetry_info (core::conformation::symmetry::SymmetryInfo &s) |
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| core::conformation::symmetry::SymmetryInfoCOP | symmetry_info () const |
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| void | add_jump (kinematics::Jump const &jump) |
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| void | add_rt (kinematics::RT const &rt) |
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| Size | njumps () const |
| | returns the number of jumps held in this container. More...
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| kinematics::RT const & | jump (Size const jump_num) const |
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| ObjexxFCL::FArray2D< Real > | get_CA_xyz () const override |
| | returns the positions of the CA atoms in this ProteinSilentStruct. Useful for RMS calculations. More...
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| virtual Real | CA_rmsd (ProteinSilentStruct_Template< T > other_pss) |
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| 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...
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| core::Size | mem_footprint () const override |
| | end accessors More...
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| template<> |
| bool | is_single_precision () |
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| template<> |
| bool | is_single_precision () |
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| | SilentStruct (SilentFileOptions const &opts) |
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| | ~SilentStruct () override |
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| | SilentStruct (SilentStruct const &) |
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| SilentStruct & | operator= (SilentStruct const &) |
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| SilentStructCOP | get_self_ptr () const |
| | self pointers More...
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| SilentStructOP | get_self_ptr () |
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| 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...
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| void | set_tag_from_pose (const core::pose::Pose &pose) |
| | Sets the tag from the Pose DataCache. More...
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| void | precision (core::Size precision) |
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| core::Size | precision () const |
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| void | scoreline_prefix (std::string const &prefix) |
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| std::string | scoreline_prefix () const |
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| void | finish_pose (core::pose::Pose &pose) const |
| | calls optH if command line requests optH. must be called by derived classes. More...
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| virtual void | print_header (std::ostream &out) const |
| | print out a header line to the given ozstream. In a rosetta++ silent-file, this contained the lines: SEQUENCE: <protein sequence>="">:
More...
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| virtual void | print_score_header (std::ostream &out) const |
| | only print SCORE: header line More...
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| virtual void | print_scores (std::ostream &out) const |
| | print out a SCORE line to the given ozstream. More...
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| virtual void | print_comments (std::ostream &out) const |
| | print the comments in this SilentStruct. More...
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| virtual void | print_residue_numbers (std::ostream &out) const |
| | print the resnum in this SilentStruct, if filled. More...
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| virtual void | print_submotif_info (std::ostream &out) const |
| | print the submotif_info in this SilentStruct, if filled. More...
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| virtual Size | nres () const |
| | returns the number of residues contained by this SilentStruct. More...
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| void | set_decoy_tag (std::string const &tag) |
| | set the tag associate with this SilentStruct More...
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| std::string | decoy_tag () const |
| | returns the tag associated with this SilentStruct. More...
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core::sequence::AnnotatedSequence
const & | sequence () const |
| | returns the sequence associated with this SilentStruct. More...
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| void | nres (Size nres) |
| | returns the number of residues in this SilentStruct. More...
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| void | decoy_tag (std::string const &tag) |
| | sets the tag associated with this SilentStruct. More...
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| void | sequence (core::sequence::AnnotatedSequence const &sequence) |
| | sets the sequence for this SilentStruct. More...
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| void | silent_energies (utility::vector1< SilentEnergy > const &new_se) |
| | sets the silent_energies for this SilentStruct. More...
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| void | sort_silent_scores () |
| | sort all the silent energies by their name. More...
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| bool | has_energy (std::string const &scorename) const |
| | returns true if this SilentStruct has an energy for the given scorename, returns false otherwise. More...
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| 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...
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| 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...
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| SilentEnergy const & | get_silent_energy (std::string const &scorename) const |
| | Returns the SilentEnergy associated with this scorename. More...
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| utility::vector1< SilentEnergy > | get_silent_energies () |
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| void | set_valid_energies (utility::vector1< std::string > valid) |
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| 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...
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| 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...
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| 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...
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| void | copy_scores (const SilentStruct &src_ss) |
| | Copy the score information in the given SilentStruct into this SilentStruct. More...
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| 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...
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| bool | has_comment (std::string const &name) const |
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| std::string | get_comment (std::string const &name) const |
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| void | comment_from_line (std::string const &line) |
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| void | comment_from_line (std::string const &line, bool const include_silentfile_comments) |
| | Creates and adds a comment from an input REMARK line. More...
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| void | erase_comment (std::string const &name) |
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| void | clear_comments () |
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std::map< std::string,
std::string > | get_all_comments () const |
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| void | parse_energies (std::istream &input, utility::vector1< std::string > const &energy_names) |
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| 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...
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| 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...
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| utility::vector1< SilentEnergy > | energies () const |
| | Returns the vector of SilentEnergy objects associated with this SilentStruct object. More...
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| EnergyNames | energy_names () const |
| | Returns the EnergyNames that this SilentStruct contains. More...
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| void | rename_energies () |
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| bool | read_sequence (std::string const &line) |
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| void | read_score_headers (std::string const &line, utility::vector1< std::string > &enames, SilentFileData &container) |
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| std::string | one_letter_sequence () const |
| | strip [...] comment from seqeunce_ and return pure one-letter sequence More...
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| void | print_parent_remarks (std::ostream &out) const |
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| std::string | get_parent_remark (std::string const &name) const |
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| bool | has_parent_remark (std::string const &name) const |
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| void | add_parent_remark (std::string const &name, std::string const &value) |
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| void | get_parent_remark_from_line (std::string const &line) |
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| void | set_residue_numbers (utility::vector1< int > const &residue_numbers) |
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| void | set_chains (utility::vector1< char > const &chains) |
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| void | set_full_model_parameters (core::pose::full_model_info::FullModelParametersCOP setting) |
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| core::pose::full_model_info::FullModelParametersCOP | full_model_parameters () const |
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| void | set_segment_IDs (utility::vector1< std::string > const &segids) |
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| void | fill_struct_with_residue_numbers (pose::Pose const &pose) |
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| void | fill_other_struct_list (pose::Pose const &pose) |
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| void | residue_numbers_into_pose (pose::Pose &pose) const |
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| void | full_model_info_into_pose (pose::Pose &pose) const |
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| void | figure_out_residue_numbers_from_line (std::istream &line_stream) |
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| void | figure_out_segment_ids_from_line (std::istream &line_stream) |
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| void | add_submotif_info_from_line (std::istream &line_stream) |
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| void | fill_struct_with_submotif_info_list (pose::Pose const &pose) |
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utility::vector1
< SilentStructOP > const & | other_struct_list () const |
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utility::vector1
< SilentStructOP > & | nonconst_other_struct_list () |
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| void | add_other_struct (SilentStructOP silent_struct) |
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| 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...
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| 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...
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| SilentFileOptions const & | options () const |
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