Rosetta
2015.31
|
Namespaces | |
carbohydrates | |
copydofs | |
datacache | |
full_model_info | |
metrics | |
motif | |
ncbb | |
reference_pose | |
rna | |
signals | |
symmetry | |
Classes | |
class | CrystInfo |
class | MiniPose |
lightweight version of the pose with stuff I need. More... | |
class | PDBInfo |
maintains pdb residue & atom information inside a Pose More... | |
class | PDBPoseMap |
PDBPoseMap can be queried with PDB information (chain, sequence position) and returns a pose's resid position. Useful for handing input/output in terms of PDB positions. Can be tucked into the pose for repeated access, or generated just-in-time for a single use. Basically a wrapper class for std::map. More... | |
class | Pose |
A molecular system including residues, kinematics, and energies. More... | |
class | RemarkInfo |
class | Remarks |
class | UnrecognizedAtomRecord |
info about an atom in a unrecognized res (not in pose, but we want to remember it) More... | |
class | xyzStripeHashPose |
Typedefs | |
typedef std::map< core::Size, core::Size > | ResMap |
typedef utility::pointer::shared_ptr < MiniPose > | MiniPoseOP |
typedef utility::pointer::shared_ptr < MiniPose const > | MiniPoseCOP |
typedef utility::pointer::weak_ptr < MiniPose > | MiniPoseAP |
typedef utility::pointer::weak_ptr < MiniPose const > | MiniPoseCAP |
typedef utility::pointer::shared_ptr < PDBInfo > | PDBInfoOP |
typedef utility::pointer::shared_ptr < PDBInfo const > | PDBInfoCOP |
typedef utility::pointer::shared_ptr < PDBPoseMap > | PDBPoseMapOP |
typedef utility::pointer::shared_ptr < PDBPoseMap const > | PDBPoseMapCOP |
typedef boost::shared_ptr< Pose > | PoseSP |
typedef utility::pointer::shared_ptr < Pose > | PoseOP |
typedef utility::pointer::shared_ptr < Pose const > | PoseCOP |
typedef utility::pointer::weak_ptr < Pose > | PoseAP |
typedef utility::pointer::weak_ptr < Pose const > | PoseCAP |
typedef utility::vector1< PoseOP > | PoseOPs |
typedef utility::vector1< PoseCOP > | PoseCOPs |
typedef utility::pointer::shared_ptr < Remarks > | RemarksOP |
typedef std::string | String |
typedef std::set< int > | Jumps |
typedef utility::pointer::shared_ptr < xyzStripeHashPose > | xyzStripeHashPoseOP |
typedef utility::pointer::shared_ptr < xyzStripeHashPose const > | xyzStripeHashPoseCOP |
typedef utility::pointer::weak_ptr < xyzStripeHashPose const > | xyzStripeHashPoseCAP |
Functions | |
static thread_local basic::Tracer | tr ("core.pose") |
void | parse_sequence (std::string const &sequence_in, utility::vector1< std::string > &fullname_list, std::vector< Size > &oneletter_to_fullname_index, std::string &one_letter_sequence) |
parse the annotated sequence. More... | |
Size | get_sequence_len (std::string const &sequence_in) |
Get the length of the annotated sequence. More... | |
chemical::ResidueTypeCOPs | residue_types_from_sequence (std::string const &sequence_in, chemical::ResidueTypeSet const &residue_set, bool const auto_termini=true) |
return a list of ResidueTypes corresponding to an annotated protein sequence More... | |
chemical::ResidueTypeCOPs | residue_types_from_saccharide_sequence (std::string const &sequence, chemical::ResidueTypeSet const &residue_set) |
Return a list of carbohydrate ResidueTypes corresponding to an annotated, linear, IUPAC polysaccharide sequence. More... | |
void | make_pose_from_sequence (pose::Pose &pose, chemical::ResidueTypeCOPs requested_types, bool const auto_termini=true) |
Creates a Pose from the annotated protein sequence <sequence> with ResidueTypeSet <residue_set> and stores it in <pose> More... | |
void | make_pose_from_sequence (pose::Pose &pose, std::string const &sequence_in, chemical::ResidueTypeSet const &residue_set, bool const auto_termini) |
void | make_pose_from_sequence (pose::Pose &pose, std::string const &sequence, std::string const &type_set_name, bool const auto_termini=true) |
Creates a Pose from the annotated protein sequence <sequence> with the desired <type_set_name> and stores it in <pose> More... | |
void | make_pose_from_saccharide_sequence (pose::Pose &pose, std::string const &sequence, chemical::ResidueTypeSet const &residue_set, bool const auto_termini=true) |
Create a Pose from an annotated, linear, IUPAC polysaccharide sequence <sequence> with ResidueTypeSet <residue_set> and store it in <pose>. More... | |
void | make_pose_from_saccharide_sequence (pose::Pose &pose, std::string const &sequence, std::string const &type_set_name="fa_standard", bool const auto_termini=true) |
Create a Pose from an annotated, linear, IUPAC polysaccharide sequence <sequence> with residue type set name <type_set_name> and store it in <pose>. More... | |
pose::PoseOP | pose_from_saccharide_sequence (std::string const &sequence, std::string const &type_set_name="fa_standard", bool const auto_termini=true) |
Return a Pose from an annotated, linear, IUPAC polysaccharide sequence <sequence> with residue type set name <type_set_name>. More... | |
std::string | annotated_to_oneletter_sequence (std::string const &annotated_seq) |
Returns the oneletter_sequence that corresponds to the given annotated sequence. More... | |
static thread_local basic::Tracer | TR ("core.pose.PDBInfo") |
std::ostream & | operator<< (std::ostream &os, PDBInfo const &info) |
static thread_local basic::Tracer | TR ("core.pose.PDBPoseMap") |
std::ostream & | operator<< (std::ostream &os, Pose const &pose) |
Test IO operator for debug and Python bindings. More... | |
core::Size | get_resnum (utility::tag::TagCOP tag_ptr, core::pose::Pose const &pose, std::string const &prefix) |
a convenience function to test whether the user has specified pdb numbering rather than rosetta numbering. More... | |
core::Size | parse_resnum (std::string const &resnum, core::pose::Pose const &pose, bool const check_for_refpose) |
Extracts a residue number from a string. Recognizes three forms of numbering: More... | |
utility::vector1< core::Size > | parse_selection_block (std::string const &sele, core::pose::Pose const &pose) |
Extracts residue numbers from a 'selection'. Recognizes two forms of numbering: More... | |
vector1< Size > | get_resnum_list (utility::tag::TagCOP tag_ptr, string const &tag, pose::Pose const &pose) |
Extracts a list of residue numbers from a tag. More... | |
set< Size > | get_resnum_list (std::string const &str, core::pose::Pose const &pose) |
returns a resnum list directly from a string More... | |
utility::vector1< Size > | get_resnum_list_ordered (std::string const &str, core::pose::Pose const &pose) |
returns a resnum list directly from a string, preserving order More... | |
bool | is_referencepose_number (std::string const &str, std::string &refpose_string, core::Size &refpose_resnumber, signed long &refpose_offset) |
Is a string of the format "refpose(<refposename>,<refposenumber>)" or "refpose(<refposename>,<refposenumber>)+/-<number>"? More... | |
core::Size | get_resnumber_from_reference_pose (std::string const &refpose_name, core::Size const refpose_number, signed long const refpose_offset, core::pose::Pose const &pose) |
Given the name of a ReferencePose object in the pose, a residue number in that reference pose, and a residue offset, this function returns the Rosetta number of the corresponding residue in the pose. Should throw an error if the ReferencePose doesn't exist in the pose, or 0 if no corresponding residue exists in the pose. More... | |
static thread_local basic::Tracer | TR ("core.pose.util") |
void | append_pose_to_pose (core::pose::Pose &pose1, core::pose::Pose const &pose2, bool new_chain=true) |
Append residues of pose2 to pose1. More... | |
void | append_subpose_to_pose (core::pose::Pose &pose1, core::pose::Pose const &pose2, core::Size start_res, core::Size end_res, bool new_chain=true) |
Append specified residues of pose2 to pose1. More... | |
void | jumps_from_pose (const core::pose::Pose &pose, Jumps *jumps) |
Retrieves jump information from <pose>, storing the result in <jumps>. Jumps are keyed by their jump id. More... | |
void | remove_virtual_residues (core::pose::Pose *pose) |
Removes all virtual residues from <pose> More... | |
void | swap_transform (Size jump_num, const kinematics::RT &xform, Pose *pose) |
Updates the rigid-body transform of the specified jump in <pose> More... | |
bool | is_position_conserved_residue (const Pose &pose, core::Size residue) |
Returns true if <residue> is positionally conserved, false otherwise. More... | |
void | create_subpose (Pose const &src, utility::vector1< Size > const &positions, kinematics::FoldTree const &f, Pose &pose) |
Create a subpose of the src pose. PDBInfo is set as NULL. More... | |
void | pdbslice (core::pose::Pose &new_pose, core::pose::Pose const &pose, utility::vector1< core::Size > const &slice_res) |
Create a subpose of the src pose – figures out a reasonable fold tree. More... | |
void | pdbslice (core::pose::Pose &pose, utility::vector1< core::Size > const &slice_res) |
Create a subpose of the src pose – figures out a reasonable fold tree. More... | |
void | partition_pose_by_jump (pose::Pose const &src, int const jump_number, pose::Pose &partner1, pose::Pose &partner2) |
void | set_ss_from_phipsi (pose::Pose &pose) |
Analyzes <pose> residue phi/psi sets and guesses the secondary structure, ideally dssp should be used for that. More... | |
void | addVirtualResAsRoot (const numeric::xyzVector< core::Real > &xyz, core::pose::Pose &pose) |
Adds a virtual residue to the end of the pose at the specified location. Roots the structure on this residue. More... | |
numeric::xyzVector< core::Real > | get_center_of_mass (core::pose::Pose const &pose) |
Get center of mass of a pose. More... | |
void | addVirtualResAsRoot (core::pose::Pose &pose) |
Find residue closest to center-of-mass More... | |
void | read_comment_pdb (std::string const &file_name, core::pose::Pose &pose) |
Reads the comments from the pdb file and adds it into comments. More... | |
void | dump_comment_pdb (std::string const &file_name, core::pose::Pose const &pose) |
dumps pose+ comments to pdb file More... | |
bool | hasPoseExtraScore (core::pose::Pose const &pose, std::string const name) |
bool | getPoseExtraScore (core::pose::Pose const &pose, std::string const name, core::Real &value) |
getters/setters for things in the Pose DataCache More... | |
Real | getPoseExtraScore (core::pose::Pose const &pose, std::string const name) |
bool | getPoseExtraScore (core::pose::Pose const &pose, std::string const name, std::string &value) |
void | setPoseExtraScore (core::pose::Pose &pose, std::string name, core::Real value) |
void | setPoseExtraScore (core::pose::Pose &pose, std::string const name, std::string value) |
void | add_comment (core::pose::Pose &pose, std::string const &key, std::string const &val) |
Adds a key-value pair to the STRING_MAP in the Pose DataCache. If there is no STRING_MAP in the DataCache, one is created. More... | |
void | add_score_line_string (core::pose::Pose &pose, std::string const &key, std::string const &val) |
Dumps a pdb with comments at end of file. More... | |
void | clearPoseExtraScores (core::pose::Pose &pose) |
void | clearPoseExtraScore (core::pose::Pose &pose, std::string const &name) |
bool | get_comment (core::pose::Pose const &pose, std::string const &key, std::string &val) |
Attempts to access the entry in the STRING_MAP associated with the given key. If an entry for the key exists, the value associated with the key is put into val, and this function returns true. Otherwise, this function returns false and val left unmodified. More... | |
bool | get_score_line_string (core::pose::Pose const &pose, std::string const &key, std::string &val) |
void | delete_comment (core::pose::Pose &pose, std::string const &key) |
Deletes the entry in the STRING_MAP associated with the given key. More... | |
std::map< std::string, std::string > | get_all_score_line_strings (core::pose::Pose const &pose) |
Gets a map< string, string > representing score_line_strings about the Pose in the form of key-value pairs. More... | |
std::map< std::string, std::string > | get_all_comments (core::pose::Pose const &pose) |
Gets a map< string, string > representing comments about the Pose in the form of key-value pairs. More... | |
utility::vector1< char > | read_psipred_ss2_file (pose::Pose const &pose) |
void | conf2pdb_chain_default_map (core::pose::Pose const &pose, std::map< int, char > &chainmap) |
std::map< int, char > | conf2pdb_chain (core::pose::Pose const &pose) |
get Conformation chain -> PDBInfo chain mapping More... | |
bool | renumber_pdbinfo_based_on_conf_chains (core::pose::Pose &pose, bool fix_chains, bool const start_from_existing_numbering, bool const keep_insertion_codes, bool const rotate_chain_ids) |
renumber PDBInfo based on Conformation chains; each chain starts from 1 More... | |
bool | is_ideal_pose (core::pose::Pose const &pose) |
checks if the pose geometry is ideal More... | |
bool | is_ideal_position (core::Size seqpos, core::pose::Pose const &pose) |
checks if the pose geometry is ideal in position seqpos More... | |
void | remove_nonprotein_residues (core::pose::Pose &pose) |
this function removes all residues from the pose which are not protein residues. More... | |
void | remove_ligand_canonical_residues (core::pose::Pose &pose) |
this function removes all residues with both UPPER and LOWER terminus types. This is intended for removing ligands that are canonical residues. More... | |
bool | compare_atom_coordinates (Pose const &lhs, Pose const &rhs, Size const n_dec_places=3) |
this function compares pose atom coordinates for equality; it is not the == operator because it does not compare all pose data. More... | |
bool | compare_binary_protein_silent_struct (Pose const &lhs, Pose const &rhs) |
this function compares poses for equality up to the information stored in the binary protein silent struct format. More... | |
id::NamedAtomID | atom_id_to_named_atom_id (core::id::AtomID const &atom_id, Pose const &pose) |
id::AtomID | named_atom_id_to_atom_id (core::id::NamedAtomID const &named_atom_id, Pose const &pose, bool raise_exception) |
id::NamedStubID | stub_id_to_named_stub_id (id::StubID const &stub_id, core::pose::Pose const &pose) |
id::StubID | named_stub_id_to_stub_id (id::NamedStubID const &named_stub_id, core::pose::Pose const &pose) |
std::string | tag_from_pose (core::pose::Pose const &pose) |
void | tag_into_pose (core::pose::Pose &pose, std::string const &tag) |
core::Real | energy_from_pose (core::pose::Pose const &pose, core::scoring::ScoreType const &sc_type) |
core::Real | energy_from_pose (core::pose::Pose const &pose, std::string const &sc_type) |
core::Real | total_energy_from_pose (core::pose::Pose const &pose) |
bool | sort_pose_by_score (core::pose::PoseOP const &pose1, core::pose::PoseOP const &pose2) |
void | transfer_phi_psi (const core::pose::Pose &srcpose, core::pose::Pose &tgtpose, core::Size ir, core::Size jr) |
void | transfer_phi_psi (const core::pose::Pose &srcpose, core::pose::Pose &tgtpose) |
void | transfer_jumps (const core::pose::Pose &srcpose, core::pose::Pose &tgtpose) |
void | replace_pose_residue_copying_existing_coordinates (pose::Pose &pose, Size const seqpos, core::chemical::ResidueType const &new_rsd_type) |
core::conformation::ResidueOP | remove_variant_type_from_residue (conformation::Residue const &old_rsd, core::chemical::VariantType const variant_type, pose::Pose const &pose) |
Remove variant from an existing residue. More... | |
conformation::ResidueOP | add_variant_type_to_residue (conformation::Residue const &old_rsd, core::chemical::VariantType const variant_type, pose::Pose const &pose) |
Construct a variant of an existing residue. More... | |
void | add_variant_type_to_pose_residue (pose::Pose &pose, chemical::VariantType const variant_type, Size const seqpos) |
Construct a variant of an existing pose residue. More... | |
void | remove_variant_type_from_pose_residue (pose::Pose &pose, chemical::VariantType const variant_type, Size const seqpos) |
Construct a non-variant of an existing pose residue. More... | |
void | add_lower_terminus_type_to_pose_residue (pose::Pose &pose, Size const seqpos) |
void | add_upper_terminus_type_to_pose_residue (pose::Pose &pose, Size const seqpos) |
void | remove_lower_terminus_type_from_pose_residue (pose::Pose &pose, Size const seqpos) |
void | remove_upper_terminus_type_from_pose_residue (pose::Pose &pose, Size const seqpos) |
core::Real | pose_max_nbr_radius (Pose const &pose) |
returns a Distance More... | |
void | setup_dof_to_torsion_map (pose::Pose const &pose, id::DOF_ID_Map< id::TorsionID > &dof_map) |
set up a map to look up TORSION_ID by DOF_ID (Map[DOF_ID] = TORISION_ID) More... | |
void | setup_dof_mask_from_move_map (core::kinematics::MoveMap const &mm, pose::Pose const &pose, id::DOF_ID_Mask &dof_mask) |
convert from allow-bb/allow-chi MoveMap to simple DOF_ID boolean mask needed by the minimizer More... | |
bool | has_chain (std::string const &chain, core::pose::Pose const &pose) |
bool | has_chain (char const &chain, core::pose::Pose const &pose) |
bool | has_chain (core::Size chain_id, core::pose::Pose const &pose) |
std::set< core::Size > | get_jump_ids_from_chain_ids (std::set< core::Size > const &chain_ids, core::pose::Pose const &pose) |
core::Size | get_jump_id_from_chain_id (core::Size const &chain_id, const core::pose::Pose &pose) |
core::Size | get_chain_id_from_chain (std::string const &chain, core::pose::Pose const &pose) |
core::Size | get_chain_id_from_chain (char const &chain, core::pose::Pose const &pose) |
utility::vector1< core::Size > | get_chain_ids_from_chain (std::string const &chain, core::pose::Pose const &pose) |
utility::vector1< core::Size > | get_chain_ids_from_chain (char const &chain, core::pose::Pose const &pose) |
utility::vector1< core::Size > | get_chain_ids_from_chains (utility::vector1< std::string > const &chains, core::pose::Pose const &pose) |
core::Size | get_jump_id_from_chain (std::string const &chain, core::pose::Pose const &pose) |
core::Size | get_jump_id_from_chain (char const &chain, core::pose::Pose const &pose) |
utility::vector1< core::Size > | get_jump_ids_from_chain (char const &chain, core::pose::Pose const &pose) |
utility::vector1< core::Size > | get_jump_ids_from_chain (std::string const &chain, core::pose::Pose const &pose) |
core::Size | get_chain_id_from_jump_id (core::Size const &jump_id, core::pose::Pose const &pose) |
char | get_chain_from_jump_id (core::Size const &jump_id, core::pose::Pose const &pose) |
core::conformation::ResidueCOPs | get_chain_residues (core::pose::Pose const &pose, core::Size const chain_id) |
bool | res_in_chain (core::pose::Pose const &pose, core::Size resnum, std::string chain) |
Is residue number in this chain? More... | |
char | get_chain_from_chain_id (core::Size const &chain_id, core::pose::Pose const &pose) |
core::Size | num_heavy_atoms (core::Size begin, core::Size const end, core::pose::Pose const &pose) |
core::Size | num_atoms (core::Size begin, core::Size const end, core::pose::Pose const &pose) |
core::Size | num_hbond_acceptors (core::Size begin, core::Size const end, core::pose::Pose const &pose) |
core::Size | num_hbond_donors (core::Size begin, core::Size const end, core::pose::Pose const &pose) |
core::Size | num_chi_angles (core::Size begin, core::Size const end, core::pose::Pose const &pose) |
core::Real | mass (core::Size begin, core::Size const end, core::pose::Pose const &pose) |
core::Size | get_hash_from_chain (char const &chain, core::pose::Pose const &pose) |
core::Size | get_hash_excluding_chain (char const &chain, core::pose::Pose const &pose) |
std::string | get_sha1_hash_excluding_chain (char const &chain, core::pose::Pose const &pose) |
void | initialize_disulfide_bonds (Pose &pose) |
detect and fix disulfide bonds More... | |
std::string | extract_tag_from_pose (core::pose::Pose &pose) |
Returns a string giving the pose's tag if there is such a thing or "UnknownTag" otherwise. More... | |
core::id::SequenceMapping | sequence_map_from_pdbinfo (Pose const &first, Pose const &second) |
Create a sequence map of first pose onto the second, matching the PDBInfo If the PDBInfo of either Pose is missing or invalid, do a simple sequence alignment matching. More... | |
core::Size | canonical_residue_count (core::pose::Pose const &pose) |
count the number of canonical residues in the pose More... | |
core::Size | noncanonical_residue_count (core::pose::Pose const &pose) |
count the number of non-canonical residues in the pose More... | |
core::Size | canonical_atom_count (core::pose::Pose const &pose) |
count the number of canonical amino acid atoms in the pose More... | |
core::Size | noncanonical_atom_count (core::pose::Pose const &pose) |
count the number of non-canonical amino acids in thepose More... | |
core::Size | noncanonical_chi_count (core::pose::Pose const &pose) |
count the number of non-canonical chi angles in the pose More... | |
Size | nres_protein (pose::Pose const &pose) |
Number of protein residues in the pose. More... | |
numeric::xyzVector< core::Real > | center_of_mass (pose::Pose const &pose, int const start, int const stop) |
calculates the center of mass of a pose More... | |
int | residue_center_of_mass (pose::Pose const &pose, int const start, int const stop) |
calculates the center of mass of a pose More... | |
int | return_nearest_residue (pose::Pose const &pose, int const begin, int const end, Vector center) |
finds the residue nearest some position passed in (normally a center of mass) More... | |
id::AtomID_Map< id::AtomID > | convert_from_std_map (std::map< id::AtomID, id::AtomID > const &atom_map, core::pose::Pose const &pose) |
void | correctly_add_cutpoint_variants (core::pose::Pose &pose) |
Add cutpoint variants to all residues annotated as cutpoints in the pose. More... | |
void | correctly_add_cutpoint_variants (core::pose::Pose &pose, Size const cutpoint_res, bool const check_fold_tree) |
void | get_constraints_from_link_records (core::pose::Pose &pose, io::pdb::FileData fd) |
utility::vector1< Size > | pdb_to_pose (pose::Pose const &pose, utility::vector1< int > const &pdb_res) |
Convert PDB numbering to pose numbering. Must exist somewhere else, but I couldn't find it. – rhiju. More... | |
utility::vector1< Size > | pdb_to_pose (pose::Pose const &pose, std::pair< utility::vector1< int >, utility::vector1< char > > const &pdb_res) |
Convert PDB numbering to pose numbering. Must exist somewhere else, but I couldn't find it. – rhiju. More... | |
Size | pdb_to_pose (pose::Pose const &pose, int const res_num, char const chain) |
Convert PDB numbering to pose numbering. Must exist somewhere else, but I couldn't find it. – rhiju. More... | |
utility::vector1< Size > | pose_to_pdb (pose::Pose const &pose, utility::vector1< Size > const &pose_res) |
Convert pose numbering to pdb numbering. Must exist somewhere else, but I couldn't find it. – rhiju. More... | |
bool | pose_residue_is_terminal (Pose const &pose, Size const resid) |
returns true if the given residue in the pose is a chain ending or has upper/lower terminal variants More... | |
bool | is_lower_terminus (pose::Pose const &pose, Size const resid) |
checks to see if this is a lower chain ending more intelligently than just checking residue variants More... | |
bool | is_upper_terminus (pose::Pose const &pose, Size const resid) |
checks to see if this is a lower chain ending more intelligently than just checking residue variants More... | |
void | pdbslice (pose::Pose &new_pose, pose::Pose const &pose, utility::vector1< Size > const &slice_res) |
Create a subpose of the src pose – figures out a reasonable fold tree. More... | |
void | pdbslice (pose::Pose &pose, utility::vector1< Size > const &slice_res) |
Create a subpose of the src pose – figures out a reasonable fold tree. More... | |
template<typename T > | |
void | initialize_dof_id_map (id::DOF_ID_Map< T > &dof_map, Pose const &pose) |
Initialize a DOF_ID_Map for a given Pose using the DOF_ID_Map's current default fill values. More... | |
template<typename T > | |
void | initialize_dof_id_map (id::DOF_ID_Map< T > &dof_map, Pose const &pose, T const &value) |
Initialize a DOF_ID_Map for a given Pose using a specified fill value. More... | |
template<typename T > | |
void | initialize_atomid_map (id::AtomID_Map< T > &atom_map, pose::Pose const &pose) |
Initialize an AtomID_Map for a given Pose using the AtomID_Map's current default fill values. More... | |
template<typename T > | |
void | initialize_atomid_map (id::AtomID_Map< T > &atom_map, pose::Pose const &pose, T const &value) |
Initialize an AtomID_Map for a given Pose using a specified fill value. More... | |
template<typename T > | |
void | initialize_atomid_map (id::AtomID_Map< T > &atom_map, conformation::Conformation const &conformation) |
Initialize an AtomID_Map for a given Conformation using the AtomID_Map's current default fill values. More... | |
template<typename T > | |
void | initialize_atomid_map (id::AtomID_Map< T > &atom_map, conformation::Conformation const &conformation, T const &value) |
Initialize an AtomID_Map for a given Conformation using a specified fill value. More... | |
template<typename T > | |
void | initialize_atomid_map_heavy_only (id::AtomID_Map< T > &atom_map, pose::Pose const &pose) |
Initialize an AtomID_Map for a given Pose using the AtomID_Map's current default fill values. More... | |
template<typename T > | |
void | initialize_atomid_map_heavy_only (id::AtomID_Map< T > &atom_map, pose::Pose const &pose, T const &value) |
Initialize an AtomID_Map for a given Pose using a specified fill value. More... | |
template<typename T > | |
void | initialize_atomid_map_heavy_only (id::AtomID_Map< T > &atom_map, conformation::Conformation const &conformation) |
Initialize an AtomID_Map for a given Conformation using the AtomID_Map's current default fill values. More... | |
template<typename T > | |
void | initialize_atomid_map_heavy_only (id::AtomID_Map< T > &atom_map, conformation::Conformation const &conformation, T const &value) |
Initialize an AtomID_Map for a given Conformation using a specified fill value. More... | |
void | initialize_atomid_map_AtomID (id::AtomID_Map< id::AtomID > &atom_map, pose::Pose const &pose) |
void | initialize_atomid_map_AtomID (id::AtomID_Map< id::AtomID > &atom_map, pose::Pose const &pose, id::AtomID const &value) |
void | initialize_atomid_map_AtomID (id::AtomID_Map< id::AtomID > &atom_map, conformation::Conformation const &conformation) |
void | initialize_atomid_map_AtomID (id::AtomID_Map< id::AtomID > &atom_map, conformation::Conformation const &conformation, id::AtomID const &value) |
core::id::AtomID_Map < platform::Real > | make_atom_map (core::pose::Pose const &p, PoseCoordPickMode m) |
typedef std::set<int> core::pose::Jumps |
typedef utility::pointer::weak_ptr< MiniPose > core::pose::MiniPoseAP |
typedef utility::pointer::weak_ptr< MiniPose const > core::pose::MiniPoseCAP |
typedef utility::pointer::shared_ptr< MiniPose const > core::pose::MiniPoseCOP |
typedef utility::pointer::shared_ptr< MiniPose > core::pose::MiniPoseOP |
typedef utility::pointer::shared_ptr< PDBInfo const > core::pose::PDBInfoCOP |
typedef utility::pointer::shared_ptr< PDBInfo > core::pose::PDBInfoOP |
typedef utility::pointer::shared_ptr< PDBPoseMap const > core::pose::PDBPoseMapCOP |
typedef utility::pointer::shared_ptr< PDBPoseMap > core::pose::PDBPoseMapOP |
typedef utility::pointer::weak_ptr< Pose > core::pose::PoseAP |
typedef utility::pointer::weak_ptr< Pose const > core::pose::PoseCAP |
typedef utility::pointer::shared_ptr< Pose const > core::pose::PoseCOP |
typedef utility::vector1< PoseCOP > core::pose::PoseCOPs |
typedef utility::pointer::shared_ptr< Pose > core::pose::PoseOP |
typedef utility::vector1< PoseOP > core::pose::PoseOPs |
typedef boost::shared_ptr< Pose > core::pose::PoseSP |
typedef utility::pointer::shared_ptr< Remarks > core::pose::RemarksOP |
typedef std::map< core::Size, core::Size > core::pose::ResMap |
typedef std::string core::pose::String |
typedef utility::pointer::weak_ptr< xyzStripeHashPose const > core::pose::xyzStripeHashPoseCAP |
typedef utility::pointer::shared_ptr< xyzStripeHashPose const > core::pose::xyzStripeHashPoseCOP |
typedef utility::pointer::shared_ptr< xyzStripeHashPose > core::pose::xyzStripeHashPoseOP |
void core::pose::add_comment | ( | core::pose::Pose & | pose, |
std::string const & | key, | ||
std::string const & | val | ||
) |
Adds a key-value pair to the STRING_MAP in the Pose DataCache. If there is no STRING_MAP in the DataCache, one is created.
References core::pose::Pose::data(), and core::pose::datacache::CacheableDataType::STRING_MAP.
Referenced by protocols::simple_moves::GenericMonteCarloMover::accept(), protocols::antibody::clusters::add_cluster_comments_to_pose(), protocols::simple_moves::AddChainMover::add_new_chain(), core::sequence::alignment_into_pose(), protocols::simple_moves::PSSM2BfactorMover::apply(), protocols::simple_moves::O2M_MutateMover::apply(), protocols::simple_moves::SwitchChainOrderMover::apply(), protocols::loophash::LoopHashMoverWrapper::apply(), protocols::frag_picker::nonlocal::NonlocalFrags::apply(), protocols::antibody::design::AntibodyDesignMover::apply(), protocols::antibody::design::AntibodyDesignMover::apply_to_cdr(), core::io::pdb::build_pose_as_is1(), protocols::loophash::MPI_LoopHashRefine_Master::create_loophash_WUs(), protocols::nonlocal::StarTreeBuilder::do_compute_jump_rmsd(), core::io::silent::SilentStruct::energies_into_pose(), protocols::inputter::SilentFileInputter::get_nth_pose(), protocols::inputter::FastaInputter::get_nth_pose(), protocols::inputter::PDBInputter::get_nth_pose(), core::io::silent::ScoreJumpFileSilentStruct::init_from_lines(), protocols::features::PoseCommentsFeatures::load_into_pose(), protocols::cluster::ClusterBase::print_cluster_PDBs(), read_comment_pdb(), protocols::frag_picker::nonlocal::NonlocalFrags::recover_checkpoint(), protocols::simple_moves::AddChainMover::swap_chain(), and protocols::simple_filters::RelativePoseFilter::thread_seq().
void core::pose::add_lower_terminus_type_to_pose_residue | ( | pose::Pose & | pose, |
Size const | seqpos | ||
) |
References add_variant_type_to_pose_residue(), and core::chemical::LOWER_TERMINUS_VARIANT.
Referenced by protocols::hybridization::MRMover::apply(), protocols::protein_interface_design::movers::TryRotamers::apply(), protocols::fldsgn::CircularPermutation::apply(), protocols::forge::remodel::RemodelMover::apply(), core::pack::rotamer_set::bb_independent_rotamers(), core::io::pdb::build_pose_as_is1(), protocols::protein_interface_design::movers::copy_hotspot_to_pose(), protocols::simple_moves::RepeatPropagationMover::duplicate_residues_by_type(), protocols::forge::methods::grow_left_r(), make_pose_from_saccharide_sequence(), protocols::forge::build::SegmentRebuild::modify_impl(), protocols::denovo_design::components::StructureData::set_pose(), protocols::fldsgn::CircularPermutation::split_chains(), and protocols::hybridization::MRMover::trim_target_pose().
void core::pose::add_score_line_string | ( | core::pose::Pose & | pose, |
std::string const & | key, | ||
std::string const & | val | ||
) |
Dumps a pdb with comments at end of file.
Sets a PDB-style REMARK entry in the Pose.
This is different from a comment in its interpretation by the silent-file output machinery. A REMARK is written on its own separate line in the output silent-file, while a comment is written as part of the Pose SCORE: lines.
References core::pose::Pose::data(), and core::pose::datacache::CacheableDataType::SCORE_LINE_STRINGS.
Referenced by protocols::comparative_modeling::ExtraThreadingMover::apply(), protocols::comparative_modeling::ThreadingMover::apply(), core::io::silent::SilentStruct::energies_into_pose(), protocols::frag_picker::FragmentPicker::nonlocal_pairs(), and protocols::frag_picker::FragmentCandidate::output_silent().
void core::pose::add_upper_terminus_type_to_pose_residue | ( | pose::Pose & | pose, |
Size const | seqpos | ||
) |
References add_variant_type_to_pose_residue(), and core::chemical::UPPER_TERMINUS_VARIANT.
Referenced by protocols::hybridization::MRMover::apply(), protocols::protein_interface_design::movers::TryRotamers::apply(), protocols::fldsgn::CircularPermutation::apply(), core::pack::rotamer_set::bb_independent_rotamers(), core::io::pdb::build_pose_as_is1(), protocols::protein_interface_design::movers::copy_hotspot_to_pose(), protocols::simple_moves::RepeatPropagationMover::duplicate_residues_by_type(), protocols::forge::methods::grow_right_r(), make_pose_from_saccharide_sequence(), protocols::forge::build::SegmentRebuild::modify_impl(), protocols::denovo_design::components::StructureData::set_pose(), protocols::fldsgn::CircularPermutation::split_chains(), and protocols::hybridization::MRMover::trim_target_pose().
void core::pose::add_variant_type_to_pose_residue | ( | pose::Pose & | pose, |
chemical::VariantType const | variant_type, | ||
Size const | seqpos | ||
) |
Construct a variant of an existing pose residue.
E.g., make a terminus variant, and replace the original in pose.
References core::pose::Pose::conformation(), core::conformation::Residue::connect_map(), core::conformation::Residue::connected_residue_at_resconn(), core::chemical::ResConnID::connid(), core::conformation::Residue::has_variant_type(), core::chemical::ResidueType::n_residue_connections(), replace_pose_residue_copying_existing_coordinates(), core::conformation::Conformation::residue(), core::pose::Pose::residue(), core::conformation::Conformation::residue_type(), and core::conformation::Conformation::update_noncanonical_connection().
Referenced by protocols::abinitio::KinematicControl::add_chainbreak_variants(), protocols::topology_broker::TopologyBroker::add_chainbreak_variants(), protocols::jumping::JumpSample::add_chainbreaks(), protocols::toolbox::pose_manipulation::add_chainbreaks_according_to_jumps(), protocols::ligand_docking::MinimizeBackbone::add_cut_points(), protocols::forge::methods::add_cutpoint_variants(), protocols::grafting::add_cutpoint_variants_for_ccd(), protocols::enzdes::SecondaryMatchProtocol::add_enz_cst_interaction_to_pose(), add_lower_terminus_type_to_pose_residue(), protocols::denovo_design::components::StructureData::add_lower_terminus_variant_type(), protocols::loops::add_single_cutpoint_variant(), add_upper_terminus_type_to_pose_residue(), protocols::denovo_design::components::StructureData::add_upper_terminus_variant_type(), protocols::stepwise::modeler::rna::add_virtual_O2Prime_hydrogen(), protocols::stepwise::setup::add_virtual_sugar_res(), protocols::stepwise::monte_carlo::mover::AddMover::append_residue(), protocols::cyclic_peptide::DeclareBond::apply(), protocols::protein_interface_design::movers::ShoveResidueMover::apply(), protocols::protein_interface_design::movers::AddChainBreak::apply(), protocols::cyclic_peptide::PeptideStubMover::apply(), protocols::stepwise::modeler::rna::sugar::SugarVirtualizeMover::apply(), protocols::stepwise::modeler::polar_hydrogens::PolarHydrogenPacker::apply(), protocols::simple_moves::RepulsiveOnlyMover::apply(), protocols::simple_moves::MissingDensityToJumpMover::apply(), protocols::antibody::LHSnugFitLegacy::apply(), protocols::protein_interface_design::movers::SaveAndRetrieveSidechains::apply(), protocols::antibody::H3PerturbCCD::apply(), protocols::simple_moves::ReturnSidechainMover::apply(), protocols::loops::loop_mover::refine::LoopMover_Refine_KIC::apply(), protocols::antibody::LHRepulsiveRampLegacy::apply(), protocols::helical_bundle::BackboneGridSampler::apply(), protocols::protein_interface_design::movers::TryRotamers::apply(), protocols::grafting::CCDEndsGraftMover::apply(), protocols::grafting::AnchoredGraftMover::apply(), protocols::antibody_legacy::LoopRlxMover::apply(), protocols::forge::components::VarLengthBuild::apply(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSetup::apply_bulge_variants(), protocols::stepwise::legacy::modeler::protein::StepWiseProteinPoseSetup::apply_bulge_variants(), protocols::stepwise::legacy::modeler::protein::StepWiseProteinPoseSetup::apply_peptide_plane_variants(), protocols::stepwise::modeler::rna::apply_protonated_H1_adenosine_variant_type(), protocols::loops::apply_sequence_mapping(), protocols::stepwise::legacy::modeler::protein::StepWiseProteinPoseSetup::apply_terminus_variants_at_protein_rna_boundaries(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSetup::apply_virtual_phosphate_variants(), protocols::stepwise::legacy::modeler::protein::StepWiseProteinPoseSetup::apply_virtual_phosphate_variants(), protocols::stepwise::legacy::modeler::protein::StepWiseProteinPoseSetup::apply_virtual_res_variant(), core::pose::rna::apply_virtual_rna_residue_variant_type(), protocols::idealize::basic_idealize(), protocols::LoopRebuild::build_loop_with_ccd_closure(), core::io::pdb::build_pose_as_is1(), protocols::analysis::PeptideDeriverFilter::build_receptor_peptide_pose(), protocols::analysis::LoopAnalyzerMover::calculate_all_chainbreaks(), protocols::antibody_legacy::CloseOneMover::close_one_loop_stem_helper(), protocols::stepwise::modeler::protein::StepWiseProteinBackboneSampler::convert_to_centroid(), protocols::protein_interface_design::movers::copy_hotspot_to_pose(), protocols::abinitio::copy_side_chains(), core::pose::rna::correctly_add_cutpoint_variants(), correctly_add_cutpoint_variants(), protocols::hotspot_hashing::HotspotStubSet::create_hotspot_after_pose(), protocols::enzdes::EnzdesBaseProtocol::cst_minimize(), protocols::forge::methods::cyclize_pose(), protocols::toolbox::match_enzdes_util::MatchConstraintFileInfo::diversify_backbone_only_rotamers(), protocols::seeded_abinitio::DefineMovableLoops::find_loops(), protocols::seeded_abinitio::CloseFold::find_loops(), protocols::stepwise::modeler::fix_up_residue_type_variants_at_floating_base(), protocols::stepwise::modeler::fix_up_residue_type_variants_at_strand_beginning(), protocols::stepwise::modeler::fix_up_residue_type_variants_at_strand_end(), protocols::stepwise::modeler::rna::checker::RNA_AtrRepChecker::get_base_atr_rep_score(), protocols::stepwise::modeler::StepWiseConnectionSampler::initialize_checkers(), protocols::stepwise::modeler::rna::sugar::VirtualSugarSampler::initialize_pose_variants_for_chain_closure(), protocols::antibody::RefineOneCDRLoopCentroid::loop_centroid_relax(), protocols::antibody_legacy::CDRH3Modeler::loop_centroid_relax(), protocols::antibody_legacy::CDRH3Modeler::loop_fa_relax(), protocols::forge::methods::make_star_foldtree(), protocols::stepwise::modeler::make_variants_match(), protocols::stepwise::modeler::rna::sugar::minimize_all_sampled_floating_bases(), protocols::enzdes::EnzdesFlexibleRegion::minimize_region(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_QuickCCD_Moves::model_loop(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_CCD::model_loop(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_KIC::model_loop(), protocols::loop_build::LoopMover_SlidingWindow::model_loop(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_QuickCCD::model_loop(), protocols::forge::build::BuildManager::modify(), protocols::stepwise::monte_carlo::mover::AddMover::prepend_residue(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSetup::read_input_pose_and_copy_dofs(), protocols::toolbox::match_enzdes_util::CovalentConnectionReplaceInfo::remove_covalent_connection_from_pose(), protocols::stepwise::modeler::rna::phosphate::remove_terminal_phosphates(), protocols::ligand_docking::LigandBaseProtocol::reorder_foldtree_around_mobile_regions(), protocols::forge::remodel::RemodelLoopMover::repeat_generation_with_additional_residue(), protocols::antibody_legacy::AntibodyModeler::repulsive_ramp(), protocols::hotspot_hashing::HotspotStubSet::rescore(), protocols::flexpep_docking::FlexPepDockingAbInitio::restorePSER(), protocols::jumping::MembraneJump::rt_templates(), protocols::antibody_legacy::CDRH3Modeler::scored_frag_close(), protocols::anchored_design::AnchoredDesignMover::set_fold_tree_and_cutpoints(), protocols::seeded_abinitio::SeedFoldTree::set_foldtree(), protocols::loops::set_loop_cutpoint_in_pose_fold_tree(), protocols::rbsegment_relax::setup_disconnected(), protocols::rbsegment_relax::setup_pose_rbsegs_keep_loops(), protocols::stepwise::modeler::rna::phosphate::setup_three_prime_phosphate_based_on_next_residue(), protocols::stepwise::modeler::rna::phosphate::PhosphateMover::setup_variants_and_free_pose_for_five_prime_phosphate(), protocols::stepwise::modeler::rna::phosphate::PhosphateMover::setup_variants_and_free_pose_for_three_prime_phosphate(), protocols::farna::RNA_StructureParameters::setup_virtual_phosphate_variants(), protocols::antibody_legacy::AntibodyModeler::snugfit_mcm_protocol(), protocols::stepwise::modeler::split_pose(), protocols::topology_broker::RigidChunkClaimer::switch_to_fullatom(), core::scoring::rna::data::RNA_DMS_Potential::update_virtual_base_if_necessary(), core::pose::rna::virtualize_5prime_phosphates(), protocols::stepwise::modeler::rna::sugar::VirtualSugarSampler::virtualize_distal_partition(), protocols::stepwise::modeler::rna::virtualize_free_rna_moieties(), protocols::stepwise::modeler::virtualize_side_chains(), and protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSetup::virtualize_sugar_and_backbone_at_moving_res().
conformation::ResidueOP core::pose::add_variant_type_to_residue | ( | conformation::Residue const & | old_rsd, |
chemical::VariantType const | variant_type, | ||
pose::Pose const & | pose | ||
) |
Construct a variant of an existing residue.
References core::conformation::Residue::chi(), core::conformation::Residue::clone(), core::pose::Pose::conformation(), core::conformation::copy_residue_coordinates_and_rebuild_missing_atoms(), core::conformation::ResidueFactory::create_residue(), core::conformation::Residue::has_variant_type(), core::conformation::Residue::nchi(), core::conformation::Residue::residue_type_set(), TR(), and core::conformation::Residue::type().
Referenced by core::pack::rotamer_set::build_proton_chi_rotamers(), core::pack::rotamer_set::RotamerSets::build_rotamers(), protocols::hotspot_hashing::movers::PlaceSurfaceProbe::create_partitioned_search_pattern(), protocols::hotspot_hashing::movers::PlaceSurfaceProbe::create_search_pattern(), protocols::hotspot_hashing::movers::PlaceProbeMover::parse_place_probe_tag(), protocols::motifs::LigandMotifSearch::run(), protocols::motifs::MotifDnaPacker::run_motifs(), and core::pack::rotamers::SingleResidueRotamerLibrary::virtual_sidechain().
void core::pose::addVirtualResAsRoot | ( | const numeric::xyzVector< core::Real > & | xyz, |
core::pose::Pose & | pose | ||
) |
Adds a virtual residue to the end of the pose at the specified location. Roots the structure on this residue.
Adds a virtual residue to a pose as the root. Jump is to the residue closest to <xyz>. If the pose is already rooted on a VRT res, do nothing.
References core::chemical::aa_vrt, core::pose::Pose::append_residue_by_jump(), core::chemical::CENTROID, core::conformation::ResidueFactory::create_residue(), core::chemical::FA_STANDARD, core::pose::Pose::fold_tree(), core::pose::Pose::is_fullatom(), core::conformation::Residue::is_polymer(), core::pose::Pose::pdb_info(), core::kinematics::FoldTree::reorder(), core::pose::Pose::residue(), core::kinematics::FoldTree::root(), core::pose::Pose::total_residue(), TR(), and protocols::kinmatch::xyz().
Referenced by addVirtualResAsRoot(), protocols::rbsegment_relax::AutoRBMover::apply(), protocols::simple_moves::VirtualRootMover::apply(), protocols::electron_density::SetupForDensityScoringMover::apply(), protocols::rbsegment_relax::IdealizeHelicesMover::apply(), protocols::hybridization::CartesianSampler::apply_frame(), core::pose::symmetry::extract_asymmetric_unit(), protocols::hybridization::HybridizeFoldtreeDynamic::initialize(), protocols::electron_density::set_pose_and_scorefxn_for_edens_scoring(), protocols::nonlocal::StarTreeBuilder::set_up(), protocols::relax::RelaxProtocolBase::set_up_constraints(), and protocols::star::StarAbinitio::setup_kinematics().
void core::pose::addVirtualResAsRoot | ( | core::pose::Pose & | pose | ) |
Find residue closest to center-of-mass
Adds a VRT res to the end of the pose at the center of mass. Reroots the structure on this res.
References addVirtualResAsRoot(), get_center_of_mass(), core::pose::Pose::total_residue(), and TR().
Referenced by protocols::rbsegment_relax::restore_pose_from_rbsegs(), and protocols::rbsegment_relax::setup_pose_from_rbsegs().
std::string core::pose::annotated_to_oneletter_sequence | ( | std::string const & | annotated_seq | ) |
Returns the oneletter_sequence that corresponds to the given annotated sequence.
Referenced by protocols::forge::build::Bridge::Bridge(), protocols::forge::components::BDR::design_refine(), protocols::forge::remodel::RemodelMover::design_refine_cart_relax(), protocols::forge::build::GrowLeft::GrowLeft(), protocols::forge::build::GrowRight::GrowRight(), make_pose_from_sequence(), protocols::forge::build::SegmentInsert::SegmentInsert(), and protocols::forge::build::SegmentRebuild::SegmentRebuild().
void core::pose::append_pose_to_pose | ( | core::pose::Pose & | pose1, |
core::pose::Pose const & | pose2, | ||
bool | new_chain | ||
) |
Append residues of pose2 to pose1.
References append_subpose_to_pose(), and core::pose::Pose::total_residue().
Referenced by protocols::matdes::SymDofMover::add_components_to_pose_if_necessary(), protocols::simple_moves::AddChainMover::add_new_chain(), protocols::docking::membrane::MPDockingSetupMover::apply(), and protocols::simple_moves::AddChainMover::swap_chain().
void core::pose::append_subpose_to_pose | ( | core::pose::Pose & | pose1, |
core::pose::Pose const & | pose2, | ||
core::Size | start_res, | ||
core::Size | end_res, | ||
bool | new_chain | ||
) |
Append specified residues of pose2 to pose1.
References core::pose::Pose::append_residue_by_bond(), core::pose::Pose::append_residue_by_jump(), core::pose::Pose::chain(), core::conformation::Residue::is_lower_terminus(), core::pose::Pose::residue(), and core::pose::Pose::total_residue().
Referenced by append_pose_to_pose().
id::NamedAtomID core::pose::atom_id_to_named_atom_id | ( | core::id::AtomID const & | atom_id, |
Pose const & | pose | ||
) |
References core::conformation::Residue::atom_name(), core::id::AtomID::atomno(), core::pose::Pose::residue(), and core::id::AtomID::rsd().
Referenced by core::scoring::constraints::AmbiguousNMRDistanceConstraint::remapped_clone(), core::scoring::constraints::LocalCoordinateConstraint::remapped_clone(), core::scoring::constraints::DistancePairConstraint::remapped_clone(), core::scoring::constraints::DihedralPairConstraint::remapped_clone(), core::scoring::constraints::DihedralConstraint::remapped_clone(), core::scoring::constraints::CoordinateConstraint::show_def(), core::scoring::constraints::LocalCoordinateConstraint::show_def(), and stub_id_to_named_stub_id().
core::Size core::pose::canonical_atom_count | ( | core::pose::Pose const & | pose | ) |
count the number of canonical amino acid atoms in the pose
References core::conformation::Residue::natoms(), core::chemical::num_canonical_aas, core::pose::Pose::residue(), and core::pose::Pose::total_residue().
core::Size core::pose::canonical_residue_count | ( | core::pose::Pose const & | pose | ) |
count the number of canonical residues in the pose
References core::chemical::num_canonical_aas, core::pose::Pose::residue(), and core::pose::Pose::total_residue().
numeric::xyzVector< core::Real > core::pose::center_of_mass | ( | pose::Pose const & | pose, |
int const | start, | ||
int const | stop | ||
) |
calculates the center of mass of a pose
the start and stop positions (or residues) within the pose are used to find the starting and finishing locations
References core::conformation::Residue::atom(), core::conformation::membrane::center, core::conformation::Residue::is_protein(), core::conformation::Residue::nbr_atom_xyz(), core::pose::Pose::residue(), protocols::loops::stop, and core::conformation::Atom::xyz().
Referenced by core::conformation::UltraLightResidue::align_to_residue(), protocols::simple_moves::symmetry::DetectSymmetry::apply(), protocols::features::helixAssembly::HelixBundleFeatures::calc_pc_and_com(), core::scoring::methods::RG_Energy_Fast::calculate_rg_score(), protocols::environment::com_calc(), protocols::sic_dock::get_rg(), protocols::match::NumNeighborsMPM::modified_match_positions(), protocols::rigid::RollMover::parse_my_tag(), protocols::features::SmotifFeatures::report_features(), residue_center_of_mass(), core::conformation::UltraLightResidue::slide(), core::conformation::UltraLightResidue::transform(), and core::conformation::UltraLightResidue::UltraLightResidue().
void core::pose::clearPoseExtraScore | ( | core::pose::Pose & | pose, |
std::string const & | name | ||
) |
void core::pose::clearPoseExtraScores | ( | core::pose::Pose & | pose | ) |
References core::pose::datacache::CacheableDataType::ARBITRARY_FLOAT_DATA, core::pose::datacache::CacheableDataType::ARBITRARY_STRING_DATA, core::pose::Pose::data(), core::pose::datacache::CacheableDataType::SCORE_LINE_STRINGS, and core::pose::datacache::CacheableDataType::STRING_MAP.
Referenced by protocols::stepwise::monte_carlo::StepWiseMonteCarlo::do_main_loop(), and protocols::jobdist::not_universal_main().
bool core::pose::compare_atom_coordinates | ( | core::pose::Pose const & | lhs, |
core::pose::Pose const & | rhs, | ||
core::Size const | n_dec_places | ||
) |
this function compares pose atom coordinates for equality; it is not the == operator because it does not compare all pose data.
this function compares the 3-d coordinates of two poses. Along the way it is forced to check for certain other (in)equalities to prevent vector overrruns, etc. These include: pose length, ResidueType, and # atoms in residue. Inequalities other than 3-d coordinates result in a warning message (you shouldn't have been comparing those poses!) This is NOT a complete equality operator for a pose, but I think it does a good job with the coordinates. Note that it performs floating-point coordinate comparisons by floor(X*10^n_dec_places) - this may cause failures if your pose is a billion angstroms from 0,0,0. This comparison is preferred to an epsilon comparison std::abs( a.x - b.x ) < epsilon because it can run into situations where a == b and b == c, but a != c (thanks to APL for pointing this out). The last argument, n_dec_places, is the number of decimal places of precision when comparing.
[in] | lhs | one pose to compare |
[in] | rhs | one pose to compare |
[in] | n_dec_places | number of decimal places to compare for the coordinates (remember == doesn't work for float); defaults to 3 which is PDB accuracy |
References core::conformation::Residue::atoms(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), core::pose::Pose::total_residue(), TR(), and protocols::kinmatch::xyz().
this function compares poses for equality up to the information stored in the binary protein silent struct format.
References core::io::silent::BinarySilentStruct::print_conformation().
std::map< int, char > core::pose::conf2pdb_chain | ( | core::pose::Pose const & | pose | ) |
get Conformation chain -> PDBInfo chain mapping
References core::pose::Pose::chain(), conf2pdb_chain_default_map(), core::pose::Pose::conformation(), core::pose::PDBInfo::empty_record(), core::pose::Pose::n_residue(), core::conformation::Conformation::num_chains(), core::pose::Pose::pdb_info(), and TR().
Referenced by core::pose::symmetry::make_symmetric_pose(), and renumber_pdbinfo_based_on_conf_chains().
void core::pose::conf2pdb_chain_default_map | ( | core::pose::Pose const & | pose, |
std::map< int, char > & | chainmap | ||
) |
References core::pose::Pose::conformation(), and core::conformation::Conformation::num_chains().
Referenced by conf2pdb_chain().
id::AtomID_Map< id::AtomID > core::pose::convert_from_std_map | ( | std::map< id::AtomID, id::AtomID > const & | atom_map, |
core::pose::Pose const & | pose | ||
) |
References core::id::BOGUS_ATOM_ID, core::sequence::end, initialize_atomid_map(), and core::id::AtomID_Map< T >::set().
Referenced by core::scoring::superimpose_pose().
void core::pose::correctly_add_cutpoint_variants | ( | core::pose::Pose & | pose | ) |
Add cutpoint variants to all residues annotated as cutpoints in the pose.
References core::pose::Pose::fold_tree(), and core::pose::Pose::total_residue().
Referenced by protocols::stepwise::setup::add_cutpoint_closed(), protocols::simple_moves::ChainSplitMover::apply(), protocols::medal::MedalMover::apply(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSetup::apply_cutpoint_variants(), protocols::stepwise::modeler::fix_up_residue_type_variants_at_strand_beginning(), protocols::stepwise::modeler::fix_up_residue_type_variants_at_strand_end(), core::util::ChainbreakUtil::has_chainbreak(), protocols::stepwise::modeler::rna::setup_chain_break_variants(), protocols::farna::RNA_StructureParameters::setup_chainbreak_variants(), protocols::star::StarAbinitio::setup_kinematics(), and protocols::farna::RNA_LoopCloser::setup_variants_at_extra_cutpoints().
void core::pose::correctly_add_cutpoint_variants | ( | core::pose::Pose & | pose, |
Size const | cutpoint_res, | ||
bool const | check_fold_tree | ||
) |
References add_variant_type_to_pose_residue(), core::chemical::C_METHYLAMIDATION, core::pose::Pose::conformation(), core::pose::rna::correctly_position_cutpoint_phosphate_torsions(), core::chemical::CUTPOINT_LOWER, core::chemical::CUTPOINT_UPPER, core::conformation::Conformation::declare_chemical_bond(), core::chemical::FIVE_PRIME_PHOSPHATE, core::pose::Pose::fold_tree(), core::kinematics::FoldTree::is_cutpoint(), core::chemical::ResidueType::is_NA(), core::chemical::ResidueType::is_protein(), core::chemical::ResidueType::is_RNA(), core::chemical::LOWER_TERMINUS_VARIANT, core::chemical::N_ACETYLATION, remove_variant_type_from_pose_residue(), core::pose::Pose::residue_type(), core::chemical::THREE_PRIME_PHOSPHATE, core::pose::Pose::total_residue(), core::chemical::UPPER_TERMINUS_VARIANT, and core::chemical::VIRTUAL_PHOSPHATE.
void core::pose::create_subpose | ( | Pose const & | src, |
utility::vector1< Size > const & | positions, | ||
kinematics::FoldTree const & | f, | ||
Pose & | pose | ||
) |
Create a subpose of the src pose. PDBInfo is set as NULL.
References core::pose::Pose::append_residue_by_bond(), core::pose::Pose::append_residue_by_jump(), core::pose::Pose::clear(), core::pose::Pose::conformation(), core::pose::Pose::fold_tree(), core::conformation::Conformation::insert_chain_ending(), core::kinematics::FoldTree::nres(), core::pose::Pose::residue(), and core::pose::Pose::total_residue().
Referenced by protocols::hybridization::FoldTreeHybridize::add_strand_pairing(), protocols::simple_moves::SwitchChainOrderMover::apply(), protocols::frag_picker::nonlocal::NonlocalFrags::apply(), partition_pose_by_jump(), and protocols::grafting::return_region().
void core::pose::delete_comment | ( | core::pose::Pose & | pose, |
std::string const & | key | ||
) |
Deletes the entry in the STRING_MAP associated with the given key.
References core::pose::Pose::data(), and core::pose::datacache::CacheableDataType::STRING_MAP.
Referenced by protocols::loophash::MPI_LoopHashRefine_Master::create_loophash_WUs().
void core::pose::dump_comment_pdb | ( | std::string const & | file_name, |
core::pose::Pose const & | pose | ||
) |
dumps pose+ comments to pdb file
References core::pose::Pose::dump_pdb(), and get_all_comments().
core::Real core::pose::energy_from_pose | ( | core::pose::Pose const & | pose, |
core::scoring::ScoreType const & | sc_type | ||
) |
References core::pose::Pose::energies(), and core::scoring::Energies::total_energies().
core::Real core::pose::energy_from_pose | ( | core::pose::Pose const & | pose, |
std::string const & | sc_type | ||
) |
std::string core::pose::extract_tag_from_pose | ( | core::pose::Pose & | pose | ) |
Returns a string giving the pose's tag if there is such a thing or "UnknownTag" otherwise.
References core::pose::Pose::data(), and core::pose::datacache::CacheableDataType::JOBDIST_OUTPUT_TAG.
Referenced by protocols::cluster::GatherPosesMover::apply(), protocols::cluster::AssignToClustersMover::apply(), protocols::cluster::ClusterBase::print_cluster_assignment(), and protocols::cluster::ClusterBase::print_summary().
std::map< std::string, std::string > core::pose::get_all_comments | ( | core::pose::Pose const & | pose | ) |
Gets a map< string, string > representing comments about the Pose in the form of key-value pairs.
References core::pose::Pose::data(), and core::pose::datacache::CacheableDataType::STRING_MAP.
Referenced by protocols::simple_moves::SwitchChainOrderMover::apply(), protocols::simple_moves::GenericMonteCarloMover::boltzmann(), protocols::simple_filters::PoseComment::compute(), dump_comment_pdb(), core::io::silent::SilentStruct::energies_from_pose(), get_comment(), protocols::cluster::ClusterBase::print_cluster_PDBs(), protocols::features::PoseCommentsFeatures::report_features(), protocols::simple_moves::AddChainMover::swap_chain(), and core::io::pdb::write_additional_pdb_data().
std::map< std::string, std::string > core::pose::get_all_score_line_strings | ( | core::pose::Pose const & | pose | ) |
Gets a map< string, string > representing score_line_strings about the Pose in the form of key-value pairs.
References core::pose::Pose::data(), and core::pose::datacache::CacheableDataType::SCORE_LINE_STRINGS.
Referenced by protocols::cluster::GatherPosesMover::apply(), core::io::silent::SilentStruct::energies_from_pose(), get_score_line_string(), and protocols::cluster::ClusterBase::print_cluster_PDBs().
numeric::xyzVector< core::Real > core::pose::get_center_of_mass | ( | core::pose::Pose const & | pose | ) |
Get center of mass of a pose.
Get center of mass of a pose.
References core::chemical::aa_vrt, core::pose::Pose::residue(), core::pose::Pose::total_residue(), and core::conformation::Atom::xyz().
Referenced by addVirtualResAsRoot().
char core::pose::get_chain_from_chain_id | ( | core::Size const & | chain_id, |
core::pose::Pose const & | pose | ||
) |
References core::conformation::Conformation::chain_begin(), core::pose::Pose::conformation(), and core::pose::Pose::pdb_info().
Referenced by protocols::antibody::constraints::ParatopeSiteConstraintMover::apply(), protocols::features::InterfaceFeatures::get_all_pose_chains(), get_chain_from_jump_id(), get_chain_ids_from_chain(), protocols::antibody::AntibodyInfo::get_region_of_residue(), has_chain(), protocols::antibody::AntibodyInfo::identify_antibody(), protocols::antibody::constraints::ParatopeSiteConstraintMover::remove(), protocols::antibody::select_epitope_residues(), protocols::ligand_docking::MoveMapBuilder::set_all_chi(), and protocols::analysis::InterfaceAnalyzerMover::setup_for_dock_chains().
char core::pose::get_chain_from_jump_id | ( | core::Size const & | jump_id, |
core::pose::Pose const & | pose | ||
) |
References get_chain_from_chain_id(), and get_chain_id_from_jump_id().
Referenced by protocols::ligand_docking::append_interface_deltas(), protocols::ligand_docking::append_ligand_grid_scores(), protocols::ligand_docking::append_ligand_travel(), protocols::ligand_docking::append_multi_residue_ligand_RMSD(), and protocols::ligand_docking::append_radius_of_gyration().
core::Size core::pose::get_chain_id_from_chain | ( | std::string const & | chain, |
core::pose::Pose const & | pose | ||
) |
Referenced by protocols::simple_moves::AddJobPairData::apply(), protocols::qsar::qsarMover::apply(), protocols::ligand_docking::WriteLigandMolFile::apply(), protocols::ligand_docking::AddHydrogens::apply(), protocols::ligand_docking::MinimizeLigand::apply(), protocols::ligand_docking::RandomConformers::apply(), protocols::qsar::scoring_grid::GridInitMover::apply(), protocols::ligand_docking::GrowLigand::apply(), protocols::ligand_docking::TetherLigand::apply(), protocols::ligand_docking::CompleteConnectionsFilter::apply(), protocols::ligand_docking::HBondDonorFilter::apply(), protocols::ligand_docking::MolarMassFilter::apply(), protocols::ligand_docking::MolecularMassFilter::apply(), protocols::ligand_docking::AtomCountFilter::apply(), protocols::ligand_docking::HBondAcceptorFilter::apply(), protocols::ligand_docking::HeavyAtomFilter::apply(), protocols::ligand_docking::Transform::apply(), protocols::analysis::InterfaceAnalyzerMover::apply_const(), protocols::antibody::AntibodyInfo::get_antibody_chain_ids(), protocols::antibody::AntibodyInfo::get_antigen_chain_ids(), get_chain_ids_from_chains(), protocols::analysis::PeptideDeriverFilter::get_chain_indices(), get_hash_excluding_chain(), get_hash_from_chain(), get_jump_id_from_chain(), get_sha1_hash_excluding_chain(), protocols::antibody::AntibodyInfo::identify_antibody(), protocols::ligand_docking::ComputeLigandRDF::ligand_protein_rdf(), protocols::ligand_docking::move_ligand_neighbor_to_desired_position(), protocols::simple_moves::ddG::parse_my_tag(), protocols::contact_map::ContactMap::parse_region_string(), protocols::ligand_docking::ComputeLigandRDF::protein_protein_rdf(), protocols::qsar::scoring_grid::VdwGrid::refresh(), protocols::qsar::scoring_grid::ShapeGrid::refresh(), protocols::analysis::InterfaceAnalyzerMover::reorder_foldtree_find_jump(), protocols::antibody::design::AntibodyDesignModeler::repack_antibody_interface(), protocols::antibody::design::AntibodyDesignModeler::repack_antigen_interface(), protocols::features::ScreeningFeatures::report_features(), protocols::features::ResidueGridScoresFeatures::report_features(), res_in_chain(), protocols::simple_moves::DeleteChainsMover::set_chains(), protocols::qsar::scoring_grid::ChargeGrid::setup_charge_atoms(), core::scoring::constraints::SiteConstraint::setup_csts(), core::scoring::constraints::FabConstraint::setup_csts(), protocols::docking::setup_foldtree(), and protocols::analysis::InterfaceAnalyzerMover::setup_for_dock_chains().
core::Size core::pose::get_chain_id_from_chain | ( | char const & | chain, |
core::pose::Pose const & | pose | ||
) |
References get_chain_ids_from_chain(), and core::id::to_string().
Referenced by protocols::interface::select_interface_residues().
core::Size core::pose::get_chain_id_from_jump_id | ( | core::Size const & | jump_id, |
core::pose::Pose const & | pose | ||
) |
References core::pose::Pose::chain(), core::kinematics::FoldTree::downstream_jump_residue(), and core::pose::Pose::fold_tree().
Referenced by protocols::ligand_docking::append_interface_deltas(), protocols::ligand_docking::append_ligand_grid_scores(), protocols::ligand_docking::append_ligand_RMSD(), and get_chain_from_jump_id().
utility::vector1< core::Size > core::pose::get_chain_ids_from_chain | ( | std::string const & | chain, |
core::pose::Pose const & | pose | ||
) |
Referenced by protocols::ligand_docking::SlideTogether::apply(), protocols::ligand_docking::ChainExistsFilter::apply(), protocols::ligand_docking::InterfaceBuilder::find_interface_residues(), get_chain_id_from_chain(), get_jump_ids_from_chain(), protocols::ligand_docking::CompoundTranslate::parse_my_tag(), protocols::ligand_docking::Rotates::parse_my_tag(), protocols::ligand_docking::SlideTogether::parse_my_tag(), protocols::ligand_docking::Translate::parse_my_tag(), and protocols::ligand_docking::Rotate::parse_my_tag().
utility::vector1< core::Size > core::pose::get_chain_ids_from_chain | ( | char const & | chain, |
core::pose::Pose const & | pose | ||
) |
utility::vector1< core::Size > core::pose::get_chain_ids_from_chains | ( | utility::vector1< std::string > const & | chains, |
core::pose::Pose const & | pose | ||
) |
References get_chain_id_from_chain().
Referenced by protocols::antibody::constraints::ParatopeSiteConstraintMover::parse_my_tag().
core::conformation::ResidueCOPs core::pose::get_chain_residues | ( | core::pose::Pose const & | pose, |
core::Size const | chain_id | ||
) |
References core::conformation::Conformation::chain_begin(), core::conformation::Conformation::chain_end(), core::pose::Pose::conformation(), core::sequence::end, and core::pose::Pose::residue().
Referenced by protocols::ligand_docking::append_interface_deltas(), protocols::ligand_docking::append_ligand_grid_scores(), protocols::ligand_docking::Rotate::create_random_rotation(), protocols::ligand_docking::move_ligand_neighbor_to_desired_position(), and protocols::qsar::scoring_grid::GridManager::total_score().
bool core::pose::get_comment | ( | core::pose::Pose const & | pose, |
std::string const & | key, | ||
std::string & | val | ||
) |
Attempts to access the entry in the STRING_MAP associated with the given key. If an entry for the key exists, the value associated with the key is put into val, and this function returns true. Otherwise, this function returns false and val left unmodified.
References get_all_comments().
Referenced by core::sequence::alignment_from_pose(), protocols::simple_filters::PoseComment::compute(), protocols::loophash::extract_sample_weights(), protocols::jobdist::pose_matches_user_tag(), core::scoring::methods::CustomAtomPairEnergy::setup_for_scoring(), protocols::simple_filters::RelativePoseFilter::thread_seq(), protocols::outputter::FormatStringOutputter::write(), and core::io::pdb::write_additional_pdb_data().
void core::pose::get_constraints_from_link_records | ( | core::pose::Pose & | pose, |
io::pdb::FileData | fd | ||
) |
References core::pose::Pose::add_constraint(), core::conformation::Residue::atom_index(), core::sequence::end, core::chemical::ResidueType::is_peptoid(), core::io::pdb::FileData::link_map, core::chemical::ResidueType::name3(), core::pose::Pose::pdb_info(), core::pose::Pose::residue(), TR(), and core::conformation::Residue::type().
Referenced by core::io::pdb::build_pose_as_is1().
core::Size core::pose::get_hash_excluding_chain | ( | char const & | chain, |
core::pose::Pose const & | pose | ||
) |
core::Size core::pose::get_hash_from_chain | ( | char const & | chain, |
core::pose::Pose const & | pose | ||
) |
core::Size core::pose::get_jump_id_from_chain | ( | std::string const & | chain, |
core::pose::Pose const & | pose | ||
) |
core::Size core::pose::get_jump_id_from_chain | ( | char const & | chain, |
core::pose::Pose const & | pose | ||
) |
References get_chain_id_from_chain(), and get_jump_id_from_chain_id().
core::Size core::pose::get_jump_id_from_chain_id | ( | core::Size const & | chain_id, |
const core::pose::Pose & | pose | ||
) |
References core::pose::Pose::chain(), core::kinematics::FoldTree::downstream_jump_residue(), core::pose::Pose::fold_tree(), and core::pose::Pose::num_jump().
Referenced by protocols::qsar::qsarMover::apply(), protocols::qsar::scoring_grid::GridInitMover::apply(), protocols::ligand_docking::SlideTogether::apply(), protocols::ligand_docking::Transform::apply(), protocols::simple_filters::DdgFilter::compute(), get_jump_id_from_chain(), get_jump_ids_from_chain(), get_jump_ids_from_chain_ids(), protocols::ligand_docking::CompoundTranslate::parse_my_tag(), protocols::ligand_docking::Rotates::parse_my_tag(), protocols::ligand_docking::SlideTogether::parse_my_tag(), protocols::ligand_docking::Translate::parse_my_tag(), protocols::ligand_docking::Rotate::parse_my_tag(), protocols::analysis::InterfaceAnalyzerMover::reorder_foldtree_find_jump(), protocols::simple_moves::ddG::setup_task(), and protocols::simple_moves::ddG::unbind().
utility::vector1< core::Size > core::pose::get_jump_ids_from_chain | ( | char const & | chain, |
core::pose::Pose const & | pose | ||
) |
References get_chain_ids_from_chain(), and get_jump_id_from_chain_id().
Referenced by protocols::ligand_docking::InterfaceScoreCalculator::append_ligand_docking_scores(), protocols::ligand_docking::HighResDocker::create_rigid_body_movers(), protocols::ligand_docking::MinimizeBackbone::find_attach_pts(), get_jump_ids_from_chain(), and protocols::ligand_docking::set_jumps().
utility::vector1< core::Size > core::pose::get_jump_ids_from_chain | ( | std::string const & | chain, |
core::pose::Pose const & | pose | ||
) |
References get_jump_ids_from_chain().
std::set< core::Size > core::pose::get_jump_ids_from_chain_ids | ( | std::set< core::Size > const & | chain_ids, |
core::pose::Pose const & | pose | ||
) |
References get_jump_id_from_chain_id().
core::Size core::pose::get_resnum | ( | utility::tag::TagCOP | tag_ptr, |
core::pose::Pose const & | pose, | ||
std::string const & | prefix | ||
) |
a convenience function to test whether the user has specified pdb numbering rather than rosetta numbering.
References core::pose::Pose::pdb_info(), and TR().
Referenced by protocols::grafting::simple_movers::DeleteRegionMover::apply(), protocols::grafting::simple_movers::InsertPoseIntoPoseMover::apply(), protocols::grafting::simple_movers::KeepRegionMover::apply(), protocols::grafting::simple_movers::ReplaceRegionMover::apply(), protocols::grafting::CCDEndsGraftMover::apply(), protocols::grafting::AnchoredGraftMover::apply(), protocols::protein_interface_design::movers::ShoveResidueMover::parse_my_tag(), protocols::simple_filters::SidechainRmsdFilter::parse_my_tag(), protocols::protein_interface_design::movers::PeptideStapleDesignMover::parse_my_tag(), protocols::loophash::LoopHashMoverWrapper::parse_my_tag(), protocols::simple_filters::ResidueDistanceFilter::parse_my_tag(), protocols::protein_interface_design::movers::HotspotHasherMover::parse_my_tag(), protocols::abinitio::DomainAssembly::parse_my_tag(), protocols::simple_moves::DesignRepackMover::parse_my_tag(), protocols::simple_filters::EnergyPerResidueFilter::parse_my_tag(), protocols::simple_filters::NeighborTypeFilter::parse_my_tag(), protocols::protein_interface_design::filters::RmsdFilter::parse_my_tag(), protocols::protein_interface_design::movers::BackrubDDMover::parse_my_tag(), protocols::protein_interface_design::movers::LoopFinder::parse_my_tag(), protocols::loophash::LoopHashDiversifier::parse_my_tag(), protocols::protein_interface_design::movers::LoopRemodel::parse_my_tag(), protocols::protein_interface_design::filters::HbondsToAtomFilter::parse_my_tag(), protocols::protein_interface_design::movers::TryRotamers::parse_my_tag(), protocols::enzdes::EnzScoreFilter::parse_my_tag(), and protocols::enzdes::DiffAtomSasaFilter::parse_my_tag().
utility::vector1< core::Size > core::pose::get_resnum_list | ( | utility::tag::TagCOP | tag_ptr, |
string const & | tag, | ||
pose::Pose const & | pose | ||
) |
Extracts a list of residue numbers from a tag.
The tag should contain a comma-separated list of numbers, in either pdb or rosetta format (
References TR().
Referenced by core::pack::task::residue_selector::ResidueIndexSelector::apply(), protocols::simple_moves::FavorSequenceProfile::apply(), protocols::toolbox::task_operations::InteractingRotamerExplosion::apply(), protocols::toolbox::task_operations::DesignAroundOperation::apply(), protocols::simple_filters::DomainInterfaceFilter::apply(), protocols::simple_filters::EnergyPerResidueFilter::apply_helper(), core::pack::task::residue_selector::NeighborhoodResidueSelector::get_focus(), protocols::protein_interface_design::movers::AddSidechainConstraintsToHotspots::parse_my_tag(), protocols::protein_interface_design::movers::HotspotDisjointedFoldTreeMover::parse_my_tag(), protocols::simple_filters::ResidueIEFilter::parse_my_tag(), protocols::enzdes::PackRotamersMoverPartGreedy::parse_my_tag(), protocols::backrub::BackrubSidechainMover::parse_my_tag(), protocols::backrub::BackrubMover::parse_my_tag(), protocols::protein_interface_design::movers::DisulfideMover::parse_my_tag(), protocols::hybridization::CartesianSampler::parse_my_tag(), protocols::protein_interface_design::filters::DisulfideFilter::parse_my_tag(), protocols::simple_filters::ShapeComplementarityFilter::parse_my_tag(), protocols::ncbb::oop::OopCreatorMover::parse_my_tag(), protocols::protein_interface_design::movers::PlaceStubMover::parse_my_tag(), protocols::idealize::IdealizeMover::parse_my_tag(), protocols::pose_reporters::RMSDReporter::parse_my_tag(), protocols::enzdes::RepackWithoutLigandFilter::parse_my_tag(), and core::pack::task::residue_selector::InterGroupInterfaceByVectorSelector::set_from_residue_list_string().
std::set< core::Size > core::pose::get_resnum_list | ( | std::string const & | str, |
core::pose::Pose const & | pose | ||
) |
returns a resnum list directly from a string
References core::sequence::end, parse_resnum(), parse_selection_block(), and protocols::loops::start.
utility::vector1< core::Size > core::pose::get_resnum_list_ordered | ( | std::string const & | str, |
core::pose::Pose const & | pose | ||
) |
returns a resnum list directly from a string, preserving order
References core::sequence::end, parse_resnum(), parse_selection_block(), and protocols::loops::start.
Referenced by protocols::toolbox::task_operations::LinkResidues::apply(), protocols::simple_moves::symmetry::SetupNCSMover::apply(), protocols::fldsgn::filters::HelixKinkFilter::apply(), core::pack::task::operation::PreventRepacking::apply(), protocols::simple_filters::RotamerBoltzmannWeight::compute(), protocols::simple_filters::NMerSVMEnergyFilter::compute(), protocols::simple_filters::NMerPSSMEnergyFilter::compute(), protocols::simple_filters::ResidueSetChainEnergyFilter::compute(), and protocols::hybridization::HybridizeProtocol::parse_my_tag().
core::Size core::pose::get_resnumber_from_reference_pose | ( | std::string const & | refpose_name, |
core::Size const | refpose_number, | ||
signed long const | refpose_offset, | ||
core::pose::Pose const & | pose | ||
) |
Given the name of a ReferencePose object in the pose, a residue number in that reference pose, and a residue offset, this function returns the Rosetta number of the corresponding residue in the pose. Should throw an error if the ReferencePose doesn't exist in the pose, or 0 if no corresponding residue exists in the pose.
References core::pose::Pose::corresponding_residue_in_current(), and core::pose::Pose::n_residue().
Referenced by parse_resnum().
bool core::pose::get_score_line_string | ( | core::pose::Pose const & | pose, |
std::string const & | key, | ||
std::string & | val | ||
) |
References get_all_score_line_strings().
Referenced by protocols::loophash::BackboneDB::add_pose().
Size core::pose::get_sequence_len | ( | std::string const & | sequence_in | ) |
Get the length of the annotated sequence.
Get the real length of a annotated sequence.
References parse_sequence().
Referenced by protocols::stepwise::modeler::rna::helix::RNA_HelixAssembler::build_init_pose().
std::string core::pose::get_sha1_hash_excluding_chain | ( | char const & | chain, |
core::pose::Pose const & | pose | ||
) |
References core::pose::Pose::chain(), core::pose::Pose::conformation(), get_chain_id_from_chain(), core::pose::Pose::n_residue(), core::conformation::Residue::natoms(), core::conformation::Conformation::residue(), and core::conformation::Conformation::xyz().
Referenced by protocols::ligand_docking::StartFrom::apply(), and protocols::qsar::scoring_grid::GridManager::update_grids().
bool core::pose::getPoseExtraScore | ( | core::pose::Pose const & | pose, |
std::string const | name, | ||
core::Real & | value | ||
) |
getters/setters for things in the Pose DataCache
References core::pose::datacache::CacheableDataType::ARBITRARY_FLOAT_DATA, and core::pose::Pose::data().
Referenced by protocols::loop_build::LoopBuildMover::apply(), protocols::simple_moves::VirtualRootMover::apply(), protocols::cluster::GatherPosesMover::apply(), protocols::cluster::AssignToClustersMover::apply(), protocols::stepwise::modeler::align::StepWiseClusterer::check_screen_and_kick_out_displaced_model(), protocols::magnesium::MgScanner::cluster_mg(), protocols::loophash::cmp(), protocols::stepwise::modeler::rna::StepWiseRNA_CombineLongLoopFilterer::convert_silent_file_to_pose_data_list(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Clusterer::create_large_cluster_centers_member_list(), protocols::stepwise::modeler::StepWiseMinimizer::do_full_minimizing(), protocols::stepwise::modeler::align::StepWiseLegacyClustererSilentBased::do_some_clustering(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Clusterer::do_some_clustering(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Clusterer::get_best_neighboring_shift_RMSD_and_output_silent_file(), getPoseExtraScore(), protocols::magnesium::MgScanner::output_mg_into_one_PDB(), protocols::cluster::ClusterBase::print_summary(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Clusterer::recalculate_rmsd_and_output_silent_file(), protocols::cluster::ClusterBase::remove_highest_energy_member_of_each_group(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Clusterer::setup_fail_triangle_inequailty_list(), protocols::simple_moves::MSDMover::setup_mover(), protocols::cluster::ClusterBase::sort_each_group_by_energy(), protocols::cluster::ClusterBase::sort_groups_by_energy(), and total_energy_from_pose().
Real core::pose::getPoseExtraScore | ( | core::pose::Pose const & | pose, |
std::string const | name | ||
) |
References getPoseExtraScore().
bool core::pose::getPoseExtraScore | ( | core::pose::Pose const & | pose, |
std::string const | name, | ||
std::string & | value | ||
) |
bool core::pose::has_chain | ( | std::string const & | chain, |
core::pose::Pose const & | pose | ||
) |
Referenced by protocols::ligand_docking::InterfaceScoreCalculator::append_ligand_docking_scores(), protocols::ligand_docking::StartFrom::apply(), protocols::features::InterfaceFeatures::chains_exist_in_pose(), protocols::antibody::clusters::check_if_pose_renumbered_for_clusters(), protocols::antibody::design::disable_conserved_framework_positions(), and protocols::antibody::AntibodyInfo::identify_antibody().
bool core::pose::has_chain | ( | char const & | chain, |
core::pose::Pose const & | pose | ||
) |
bool core::pose::has_chain | ( | core::Size | chain_id, |
core::pose::Pose const & | pose | ||
) |
bool core::pose::hasPoseExtraScore | ( | core::pose::Pose const & | pose, |
std::string const | name | ||
) |
void core::pose::initialize_atomid_map | ( | id::AtomID_Map< T > & | atom_map, |
pose::Pose const & | pose | ||
) |
Initialize an AtomID_Map for a given Pose using the AtomID_Map's current default fill values.
References core::id::AtomID_Map< T >::clear(), core::pose::Pose::n_residue(), core::chemical::ResidueType::natoms(), core::pose::Pose::residue_type(), and core::id::AtomID_Map< T >::resize().
Referenced by protocols::loops::addScoresForLoopParts(), protocols::stepwise::modeler::rna::StepWiseRNA_CombineLongLoopFilterer::align_all_pose(), protocols::hybridization::HybridizeProtocol::align_by_domain(), protocols::helical_bundle::align_mainchain_atoms(), protocols::helical_bundle::align_mainchain_atoms_of_residue_range(), core::scoring::motif::align_motif_pose_NCAC_super(), core::scoring::motif::align_motif_pose_super(), protocols::farna::RNA_ChunkLibrary::align_to_chunk(), protocols::antibody_legacy::Antibody::align_to_native(), protocols::antibody::align_to_native(), protocols::simple_moves::DumpPdb::apply(), protocols::antibody::GraftOneCDRLoop::apply(), protocols::toolbox::task_operations::SelectBySASAOperation::apply(), protocols::helical_bundle::FitSimpleHelix::apply(), protocols::simple_moves::RepackSidechainsMover::apply(), protocols::toolbox::match_enzdes_util::AlignPoseToInvrotTreeMover::apply(), protocols::comparative_modeling::ExtraThreadingMover::apply(), protocols::comparative_modeling::MultiThreadingMover::apply(), protocols::comparative_modeling::LoopRelaxMover::apply(), protocols::comparative_modeling::ThreadingMover::apply(), protocols::antibody_legacy::GraftOneMover::apply(), protocols::electron_density::BfactorMultifunc::BfactorMultifunc(), core::io::pdb::build_pose_as_is1(), protocols::fldsgn::topology::calc_delta_sasa(), core::scoring::calc_per_atom_sasa(), core::scoring::calc_per_atom_sasa_sc(), core::scoring::calc_per_res_hydrophobic_sasa(), protocols::toolbox::SelectResiduesByLayer::calc_rsd_sasa(), protocols::forge::methods::calc_rsd_sasa(), protocols::fldsgn::topology::Sheet::calc_sasa_bothsides(), core::scoring::sasa::LeGrandSasa::calculate(), core::scoring::calpha_superimpose_pose(), core::sequence::calpha_superimpose_with_mapping(), protocols::sic_dock::cb_weight_map_from_pose(), protocols::simple_filters::TaskAwareSASAFilter::compute(), protocols::fldsgn::filters::CoreDunbrackFilter::compute(), core::scoring::packstat::compute_atom_packing_scores(), core::scoring::packing::compute_holes_score(), core::pack::interaction_graph::SurfacePotential::compute_pose_hpatch_score(), protocols::sasa_scores::compute_residue_sasas_for_sasa_scores(), core::scoring::packing::compute_rosettaholes_score(), convert_from_std_map(), protocols::stepwise::modeler::align::create_aligment_id_map_legacy(), protocols::stepwise::modeler::rna::create_aligment_id_map_legacy(), protocols::helical_bundle::FitSimpleHelixMultiFunc::dfunc(), protocols::pockets::GenPharmacophore::extract_rna_rings_from_protein_rna_complex(), protocols::hybridization::InsertChunkMover::get_local_sequence_mapping(), core::scoring::motif::get_motif_atom_mask(), protocols::sic_dock::SICFast::init(), core::scoring::sasa::SasaCalc::init(), initialize_atomid_map_AtomID(), protocols::loops::loop_rmsd_with_superimpose_core(), make_atom_map(), core::scoring::packing::PoseBalls::PoseBalls(), core::scoring::packing::PoseBallsLite::PoseBallsLite(), core::pose::metrics::simple_calculators::InterfaceSasaDefinitionCalculator::recompute(), protocols::features::HBondFeatures::report_features(), protocols::hybridization::DomainAssembly::run(), core::optimization::CartesianMinimizerMap::setup(), core::optimization::MinimizerMap::setup(), protocols::simple_moves::SuperimposeMover::superimpose(), protocols::fldsgn::MatchResidues::superimpose_comb(), protocols::grafting::superimpose_overhangs_heavy(), protocols::fibril::superimpose_pose_on_subset_bb(), protocols::toolbox::pose_manipulation::superimpose_pose_on_subset_CA(), protocols::hybridization::FoldTreeHybridize::superimpose_strand_pairings_to_templates(), protocols::simple_moves::SuperimposeMover::superimposebb(), protocols::docking::ConformerSwitchMover::switch_conformer(), core::optimization::symmetry::SymMinimizerMap::SymMinimizerMap(), protocols::hybridization::TMalign_poses(), and protocols::hybridization::update_atom_map().
void core::pose::initialize_atomid_map | ( | id::AtomID_Map< T > & | atom_map, |
pose::Pose const & | pose, | ||
T const & | value | ||
) |
Initialize an AtomID_Map for a given Pose using a specified fill value.
References core::id::AtomID_Map< T >::clear(), core::pose::Pose::n_residue(), core::chemical::ResidueType::natoms(), core::pose::Pose::residue_type(), and core::id::AtomID_Map< T >::resize().
void core::pose::initialize_atomid_map | ( | id::AtomID_Map< T > & | atom_map, |
conformation::Conformation const & | conformation | ||
) |
Initialize an AtomID_Map for a given Conformation using the AtomID_Map's current default fill values.
References core::id::AtomID_Map< T >::clear(), core::chemical::ResidueType::natoms(), core::conformation::Conformation::residue_type(), core::id::AtomID_Map< T >::resize(), and core::conformation::Conformation::size().
void core::pose::initialize_atomid_map | ( | id::AtomID_Map< T > & | atom_map, |
conformation::Conformation const & | conformation, | ||
T const & | value | ||
) |
Initialize an AtomID_Map for a given Conformation using a specified fill value.
References core::id::AtomID_Map< T >::clear(), core::chemical::ResidueType::natoms(), core::conformation::Conformation::residue_type(), core::id::AtomID_Map< T >::resize(), and core::conformation::Conformation::size().
|
inline |
References initialize_atomid_map().
Referenced by protocols::protein_interface_design::movers::TopologyBrokerMover::apply().
|
inline |
References initialize_atomid_map().
|
inline |
References initialize_atomid_map().
|
inline |
References initialize_atomid_map().
void core::pose::initialize_atomid_map_heavy_only | ( | id::AtomID_Map< T > & | atom_map, |
pose::Pose const & | pose | ||
) |
Initialize an AtomID_Map for a given Pose using the AtomID_Map's current default fill values.
References core::id::AtomID_Map< T >::clear(), core::pose::Pose::n_residue(), core::chemical::ResidueType::nheavyatoms(), core::pose::Pose::residue_type(), and core::id::AtomID_Map< T >::resize().
Referenced by core::scoring::packing::get_surf_vol(), core::scoring::packing::get_surf_vol_deriv(), core::scoring::packstat::MultiProbePoseAccumulator::MultiProbePoseAccumulator(), core::scoring::packing::SurfEnergy::setup_for_derivatives(), core::scoring::packing::SurfVolEnergy::setup_for_derivatives(), core::scoring::packing::HolesEnergy::setup_for_derivatives(), and core::scoring::packing::HolesEnergyRes::setup_for_derivatives().
void core::pose::initialize_atomid_map_heavy_only | ( | id::AtomID_Map< T > & | atom_map, |
pose::Pose const & | pose, | ||
T const & | value | ||
) |
Initialize an AtomID_Map for a given Pose using a specified fill value.
References core::id::AtomID_Map< T >::clear(), core::pose::Pose::n_residue(), core::chemical::ResidueType::nheavyatoms(), core::pose::Pose::residue_type(), and core::id::AtomID_Map< T >::resize().
void core::pose::initialize_atomid_map_heavy_only | ( | id::AtomID_Map< T > & | atom_map, |
conformation::Conformation const & | conformation | ||
) |
Initialize an AtomID_Map for a given Conformation using the AtomID_Map's current default fill values.
References core::id::AtomID_Map< T >::clear(), core::chemical::ResidueType::nheavyatoms(), core::conformation::Conformation::residue_type(), core::id::AtomID_Map< T >::resize(), and core::conformation::Conformation::size().
void core::pose::initialize_atomid_map_heavy_only | ( | id::AtomID_Map< T > & | atom_map, |
conformation::Conformation const & | conformation, | ||
T const & | value | ||
) |
Initialize an AtomID_Map for a given Conformation using a specified fill value.
References core::id::AtomID_Map< T >::clear(), core::chemical::ResidueType::nheavyatoms(), core::conformation::Conformation::residue_type(), core::id::AtomID_Map< T >::resize(), and core::conformation::Conformation::size().
void core::pose::initialize_disulfide_bonds | ( | Pose & | pose | ) |
detect and fix disulfide bonds
References core::pose::Pose::conformation(), core::conformation::Conformation::detect_disulfides(), core::io::raw_data::DisulfideFile::disulfides(), core::conformation::Conformation::fix_disulfides(), and core::pose::Pose::is_fullatom().
Referenced by protocols::hybridization::HybridizeProtocol::apply(), core::io::pdb::build_pose_as_is1(), core::io::silent::BinarySilentStruct::fill_pose(), core::io::silent::ProteinSilentStruct_Template< T >::fill_pose(), core::scoring::cryst::PhenixInterface::fitBfactors(), protocols::motif_grafting::movers::MotifGraftMover::generate_match_pose(), core::scoring::cryst::PhenixInterface::initialize_target_evaluator(), protocols::features::DatabaseJobInputter::pose_from_job(), and core::import_pose::pose_stream::PoseInputStream::preprocess_pose().
void core::pose::initialize_dof_id_map | ( | id::DOF_ID_Map< T > & | dof_map, |
Pose const & | pose | ||
) |
Initialize a DOF_ID_Map for a given Pose using the DOF_ID_Map's current default fill values.
References core::id::DOF_ID_Map< T >::clear(), core::pose::Pose::n_residue(), core::conformation::Residue::natoms(), core::pose::Pose::residue(), and core::id::DOF_ID_Map< T >::resize().
Referenced by core::optimization::symmetry::atom_tree_dfunc(), core::optimization::MinimizerMap::reset(), setup_dof_mask_from_move_map(), setup_dof_to_torsion_map(), and core::optimization::symmetry::SymMinimizerMap::SymMinimizerMap().
void core::pose::initialize_dof_id_map | ( | id::DOF_ID_Map< T > & | dof_map, |
Pose const & | pose, | ||
T const & | value | ||
) |
Initialize a DOF_ID_Map for a given Pose using a specified fill value.
References core::id::DOF_ID_Map< T >::clear(), core::pose::Pose::n_residue(), core::conformation::Residue::natoms(), core::pose::Pose::residue(), and core::id::DOF_ID_Map< T >::resize().
bool core::pose::is_ideal_pose | ( | core::pose::Pose const & | pose | ) |
checks if the pose geometry is ideal
Returns true if the <pose> geometry is ideal.
[in] | pose | The Pose to check. |
References is_ideal_position(), and core::pose::Pose::total_residue().
Referenced by core::io::silent::ProteinSilentStruct_Template< T >::fill_struct(), core::io::silent::SilentStructFactory::get_silent_struct_out(), protocols::frag_picker::FragmentPicker::nonlocal_pairs(), and core::io::pdb::write_additional_pdb_data().
bool core::pose::is_ideal_position | ( | core::Size | seqpos, |
core::pose::Pose const & | pose | ||
) |
checks if the pose geometry is ideal in position seqpos
Returns true if the <pose> geometry is ideal in position <seqpos>
[in] | pose | The Pose to check. |
References core::pose::Pose::conformation(), and core::conformation::is_ideal_position().
Referenced by protocols::topology_broker::fix_mainchain_connect(), protocols::abinitio::abscript::fix_mainchain_connect(), and is_ideal_pose().
bool core::pose::is_lower_terminus | ( | pose::Pose const & | pose, |
Size const | resid | ||
) |
checks to see if this is a lower chain ending more intelligently than just checking residue variants
References core::pose::Pose::chain(), core::conformation::Residue::is_lower_terminus(), core::conformation::Residue::is_polymer(), core::conformation::Residue::is_protein(), and core::pose::Pose::residue().
Referenced by protocols::hybridization::MRMover::apply(), protocols::protein_interface_design::movers::LoopFinder::apply(), protocols::hybridization::HybridizeProtocol::apply(), core::io::pdb::build_pose_as_is1(), protocols::denovo_design::connection::BridgeTomponents::compute_loop_residues(), protocols::loops::fold_tree_from_loops(), protocols::abinitio::abscript::RigidChunkCM::initialize(), protocols::denovo_design::components::StructureData::insert_after_residue_in_pose(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_QuickCCD_Moves::model_loop(), protocols::loop_build::LoopMover_SlidingWindow::model_loop(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_QuickCCD::model_loop(), pose_residue_is_terminal(), core::io::serialization::read_binary(), residue_types_from_sequence(), protocols::denovo_design::connection::Connection::setup(), and protocols::rbsegment_relax::setup_pose_rbsegs_keep_loops().
bool core::pose::is_position_conserved_residue | ( | const Pose & | pose, |
core::Size | residue | ||
) |
Returns true if <residue> is positionally conserved, false otherwise.
References core::pose::Pose::data(), core::pose::datacache::CacheableDataType::POSITION_CONSERVED_RESIDUES, and core::pose::Pose::total_residue().
bool core::pose::is_referencepose_number | ( | std::string const & | str, |
std::string & | refpose_string, | ||
core::Size & | refpose_resnumber, | ||
signed long & | refpose_offset | ||
) |
Is a string of the format "refpose(<refposename>,<refposenumber>)" or "refpose(<refposename>,<refposenumber>)+/-<number>"?
If this successfully determines that this is a string of this format, it populates the refpose_string, refpose_resnumber, and refpose_offset variables with the name of the ReferencePose, the number of the residue in the reference pose, and the +/- offset number parsed from this string.
Referenced by parse_resnum().
bool core::pose::is_upper_terminus | ( | pose::Pose const & | pose, |
Size const | resid | ||
) |
checks to see if this is a lower chain ending more intelligently than just checking residue variants
References core::pose::Pose::chain(), core::conformation::Residue::is_polymer(), core::conformation::Residue::is_protein(), core::conformation::Residue::is_upper_terminus(), core::pose::Pose::residue(), and core::pose::Pose::total_residue().
Referenced by protocols::hybridization::MRMover::apply(), protocols::protein_interface_design::movers::LoopFinder::apply(), protocols::antibody::H3PerturbCCD::apply(), protocols::hybridization::HybridizeProtocol::apply(), core::io::pdb::build_pose_as_is1(), protocols::denovo_design::connection::BridgeTomponents::compute_loop_residues(), protocols::denovo_design::filters::PreProlineFilter::compute_simple(), protocols::denovo_design::filters::PreProlineFilter::compute_spline(), protocols::loops::fold_tree_from_loops(), protocols::forge::build::SegmentSwap::init(), protocols::forge::build::SegmentInsert::init(), protocols::abinitio::abscript::RigidChunkCM::initialize(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_QuickCCD_Moves::model_loop(), protocols::loop_build::LoopMover_SlidingWindow::model_loop(), protocols::loops::loop_mover::perturb::LoopMover_Perturb_QuickCCD::model_loop(), pose_residue_is_terminal(), residue_types_from_sequence(), protocols::antibody_legacy::CDRH3Modeler::scored_frag_close(), protocols::denovo_design::connection::Connection::setup(), and protocols::rbsegment_relax::setup_pose_rbsegs_keep_loops().
void core::pose::jumps_from_pose | ( | const core::pose::Pose & | pose, |
Jumps * | jumps | ||
) |
Retrieves jump information from <pose>, storing the result in <jumps>. Jumps are keyed by their jump id.
References core::pose::Pose::num_jump().
core::id::AtomID_Map< platform::Real > core::pose::make_atom_map | ( | core::pose::Pose const & | p, |
PoseCoordPickMode | m | ||
) |
References core::conformation::Residue::atom_index(), initialize_atomid_map(), core::pose::Pose::n_residue(), PoseCoordPickMode_BB, PoseCoordPickMode_CA, PoseCoordPickMode_CB, PoseCoordPickMode_CB_else_CA, PoseCoordPickMode_HVY, PoseCoordPickMode_HVY_IF_NP, PoseCoordPickMode_N_C_O, PoseCoordPickMode_N_CA_C, PoseCoordPickMode_N_CA_C_CB, PoseCoordPickMode_NBR, and core::pose::Pose::residue().
Referenced by core::pose::xyzStripeHashPose::extract_pose_balls(), and core::pose::xyzStripeHashPose::xyzStripeHashPose().
void core::pose::make_pose_from_saccharide_sequence | ( | pose::Pose & | pose, |
std::string const & | sequence, | ||
chemical::ResidueTypeSet const & | residue_set, | ||
bool const | auto_termini | ||
) |
Create a Pose from an annotated, linear, IUPAC polysaccharide sequence <sequence> with ResidueTypeSet <residue_set> and store it in <pose>.
[in] | <pose> | the Pose to fill |
[in] | <sequence> | an annotated, linear, IUPAC polysaccharide sequence, e.g., "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp" |
[in] | <residue_set> | the desired residue set |
[in] | <auto_termini> | if true (default) creates termini variants of terminal residues |
Format for <sequence>:
Prefixes apply to the residue to which they are attached, below indicated by residue n.
Residues are listed from N to 1, where N is the total number of residues in the saccharide.
The sequence is parsed by reading to the next hyphen, so hyphens are crucial.
Linkage indication: "(a->x)-" specifies the linkage of residue n, where a is the anomeric carbon number of residue (n+1) and x is the oxygen number of residue n. The first residue listed in the annotated sequence (residue N) need not have the linkage prefix. A ->4) ResidueType will automatically be assigned by default if not specified.
Anomer indication: The strings "alpha-" or "beta-" are supplied next, which determines the stereochemistry of the anomeric carbon of the residue to which it is prefixed. An alpha ResidueType will automatically be assigned by default.
Stereochemical indication: "L-" or "D-" specifies whether residue n is an L- or D-sugar. The default is "D-".
3-Letter code: A three letter code (in sentence case) MUST be supplied next. This specifies the "base sugar name", e.g., Glc is for glucose. (A list of all recognized 3-letter codes for sugars can be found in database/chemical/carbohydrates/codes_to_roots.map.)
1-Letter suffix: If no suffix follows, residue n will be linear. If a letter is present, it indicates the ring size, where "f" is furanose, "p" is puranose, and "s" is septanose.
References add_lower_terminus_type_to_pose_residue(), add_upper_terminus_type_to_pose_residue(), core::pose::Pose::append_residue_by_bond(), core::pose::Pose::append_residue_by_jump(), core::pose::Pose::chain_sequence(), core::pose::Pose::clear(), core::pose::Pose::conformation(), core::conformation::Conformation::contains_carbohydrate_residues(), core::conformation::ResidueFactory::create_residue(), residue_types_from_saccharide_sequence(), and core::pose::Pose::total_residue().
Referenced by make_pose_from_saccharide_sequence(), and pose_from_saccharide_sequence().
void core::pose::make_pose_from_saccharide_sequence | ( | pose::Pose & | pose, |
std::string const & | sequence, | ||
std::string const & | type_set_name, | ||
bool const | auto_termini | ||
) |
Create a Pose from an annotated, linear, IUPAC polysaccharide sequence <sequence> with residue type set name <type_set_name> and store it in <pose>.
Overloaded version of make_pose_from_saccharide_sequence() that takes the string name for a residue type set instead of a ResidueTypeSet object. A convenience method for PyRosetta.
References make_pose_from_saccharide_sequence().
void core::pose::make_pose_from_sequence | ( | pose::Pose & | pose, |
chemical::ResidueTypeCOPs | requested_types, | ||
bool const | auto_termini = true |
||
) |
Creates a Pose from the annotated protein sequence <sequence> with ResidueTypeSet <residue_set> and stores it in <pose>
example(s): make_pose_from_sequence(pose,"THANKSEVAN","fa_standard") See also: Pose PDBInfo pose_from_pdb pose_from_rcsb pose_from_sequence
References core::chemical::aa_h2o, core::chemical::aa_unk, core::chemical::aa_vrt, core::pose::Pose::annotated_sequence(), core::pose::Pose::append_residue_by_bond(), core::pose::Pose::append_residue_by_jump(), core::pose::Pose::clear(), core::conformation::ResidueFactory::create_residue(), core::chemical::ResidueType::has_variant_type(), core::chemical::ResidueType::is_lower_terminus(), core::chemical::ResidueType::is_upper_terminus(), core::chemical::N_ACETYLATION, and core::pose::Pose::sequence().
Referenced by protocols::comparative_modeling::AlignmentClustering::AlignmentClustering(), protocols::domain_assembly::CombineChainsMover::apply(), protocols::simple_moves::ExtendedPoseMover::apply(), protocols::loops::loop_closure::ccd::ShortLoopClosure::apply(), protocols::stepwise::monte_carlo::mover::FromScratchMover::apply(), protocols::farna::assert_phosphate_nomenclature_matches_mini(), protocols::stepwise::modeler::rna::helix::RNA_HelixAssembler::build_init_pose(), protocols::noesy_assign::FragsToAtomDist::compute_average_distances(), protocols::pack_daemon::create_entity_resfile_contents(), protocols::simple_moves::ConstrainToIdealMover::create_pose_reference(), protocols::forge::build::BuildManager::dummy_modify(), protocols::farna::ensure_phosphate_nomenclature_matches_mini(), core::import_pose::pose_stream::ExtendedPoseInputStream::fill_pose(), core::io::raw_data::DecoyStruct::fill_pose(), core::io::silent::BinarySilentStruct::fill_pose(), core::io::silent::ProteinSilentStruct_Template< T >::fill_pose(), core::io::silent::RNA_SilentStruct::fill_pose(), protocols::frag_picker::scores::FragmentAllAtomCrmsd::FragmentAllAtomCrmsd(), protocols::frag_picker::scores::FragmentChunkCrms::FragmentChunkCrms(), protocols::stepwise::sampler::protein::generate_beta_database_test(), protocols::star::generate_extended_pose(), protocols::abinitio::AbrelaxApplication::generate_extended_pose(), protocols::inputter::FastaInputter::get_nth_pose(), protocols::stepwise::modeler::protein::StepWiseProteinBackboneSampler::initialize_ghost_pose(), protocols::topology_broker::TopologyBroker::initialize_sequence(), protocols::features::PoseConformationFeatures::load_sequence(), protocols::farna::make_extended_coarse_pose(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSetup::make_extended_pose(), protocols::stepwise::legacy::modeler::protein::StepWiseProteinPoseSetup::make_full_pose(), protocols::farna::make_phosphate_nomenclature_matches_mini(), core::fragment::make_pose_from_frags(), make_pose_from_sequence(), protocols::topology_broker::SequenceClaimer::make_sequence_claim(), protocols::jd2::LargeNstructJobInputter::pose_from_job(), protocols::comparative_modeling::ThreadingJobInputter::pose_from_job(), protocols::abinitio::IterativeBase::reassign_noesy_data(), core::fragment::FragmentRmsd::rmsd(), protocols::abinitio::run_boinc_debug(), protocols::frag_picker::scores::RDCScore::score(), protocols::topology_broker::SymmetryClaimer::symmetry_duplicate(), core::pose::full_model_info::FullModelParameters::update_pose_and_cst_set_from_cst_string(), and protocols::frag_picker::VallProvider::vallChunksFromLibrary().
void core::pose::make_pose_from_sequence | ( | pose::Pose & | pose, |
std::string const & | sequence_in, | ||
chemical::ResidueTypeSet const & | residue_set, | ||
bool const | auto_termini | ||
) |
Given a Pose, a protein sequence where each character represents an amino acid, and a ResidueTypeSet, give the Pose a conformation of covalently linked residues that match the sequence. NOTE: support making pose from a fully annotated sequence now, that is, for each residue variant or ligand which cannot be deduced from one letter code directly, a [] is added directly following the one letter code containing the residue's fullname, e.g. K[lys:NtermProteinFull]ADFGCH[HIS_D]QNVE[glu:CtermProteinFull]Z[ZN]. This allows a pose to be constructed with full features from a silent output file, such as with distinguished HIS tautomers, various chain termini and cutpoint variants etc. Currently not working with disulfide variant CYD, but this is on to-do list.
References annotated_to_oneletter_sequence(), make_pose_from_sequence(), and residue_types_from_sequence().
void core::pose::make_pose_from_sequence | ( | pose::Pose & | pose, |
std::string const & | sequence_in, | ||
std::string const & | type_set_name, | ||
bool const | auto_termini | ||
) |
Creates a Pose from the annotated protein sequence <sequence> with the desired <type_set_name> and stores it in <pose>
overloaded version of make_pose_from_sequence, does the same function, but reads in a string of the residue type set instead of a ResidueTypeSet object.
References make_pose_from_sequence().
core::Real core::pose::mass | ( | core::Size | begin, |
core::Size const | end, | ||
core::pose::Pose const & | pose | ||
) |
References core::sequence::end, core::chemical::ResidueType::mass(), core::pose::Pose::residue(), and core::conformation::Residue::type().
Referenced by protocols::ligand_docking::MolarMassFilter::apply(), protocols::ligand_docking::MolecularMassFilter::apply(), core::scoring::TenANeighborNode::neighbor_mass(), protocols::toolbox::reset_x(), protocols::cartesian::MolecularDynamics::setInitialSpeeds(), and core::util::switch_to_residue_type_set().
id::AtomID core::pose::named_atom_id_to_atom_id | ( | core::id::NamedAtomID const & | named_atom_id, |
Pose const & | pose, | ||
bool | raise_exception | ||
) |
returns an AtomID corresponding to your NamedAtomID check for a valid AtomID after this. following conditions return invalid ID : rsd > total_residue atom not present in residue ( e.g., no CB in GLY )
References core::id::NamedAtomID::atom(), core::chemical::ResidueType::atom_index(), core::id::BOGUS_ATOM_ID, core::chemical::ResidueType::has(), core::pose::Pose::residue_type(), core::id::NamedAtomID::rsd(), core::pose::Pose::total_residue(), and core::id::NamedAtomID::valid().
Referenced by protocols::abinitio::AlternativePairings::build_constraints(), core::scoring::constraints::AmbiguousNMRDistanceConstraint::map_to_CEN(), core::scoring::constraints::Obsolet_NamedAtomPairConstraint::mapto(), named_stub_id_to_stub_id(), core::scoring::constraints::parse_NMR_name(), core::scoring::constraints::parse_NMR_name_old(), core::scoring::constraints::DistancePairConstraint::read_def(), core::scoring::constraints::DihedralPairConstraint::read_def(), core::scoring::constraints::DihedralConstraint::read_def(), core::scoring::constraints::NamedAngleConstraint::read_def(), core::scoring::constraints::NamedAtomPairConstraint::read_def(), core::scoring::constraints::LocalCoordinateConstraint::read_def(), core::scoring::constraints::NamedAngleConstraint::remapped_clone(), core::scoring::constraints::AmbiguousNMRDistanceConstraint::remapped_clone(), core::scoring::constraints::LocalCoordinateConstraint::remapped_clone(), core::scoring::constraints::NamedAtomPairConstraint::remapped_clone(), core::scoring::constraints::DistancePairConstraint::remapped_clone(), core::scoring::constraints::DihedralPairConstraint::remapped_clone(), core::scoring::constraints::DihedralConstraint::remapped_clone(), core::pose::Pose::set_xyz(), and protocols::stepwise::modeler::protein::setup_protein_backbone_atom_id_map().
id::StubID core::pose::named_stub_id_to_stub_id | ( | id::NamedStubID const & | named_stub_id, |
core::pose::Pose const & | pose | ||
) |
References core::id::NamedStubID::atom(), core::id::NamedStubID::center(), named_atom_id_to_atom_id(), and core::id::NamedAtomID::valid().
Referenced by core::fragment::DownJumpSRFD::apply(), protocols::toolbox::DecoySetEvaluation::create_xyz_constraints_median(), protocols::forge::build::ConnectRight::extract_rt(), core::io::silent::BinarySilentStruct::fill_pose(), core::io::silent::ProteinSilentStruct_Template< T >::fill_pose(), protocols::forge::build::ConnectRight::modify_impl(), core::scoring::constraints::LocalCoordinateConstraint::read_def(), protocols::jumping::MembraneJump::rt_templates(), protocols::topology_broker::CoordConstraintClaimer::set_cst_root(), protocols::jumping::PairingLibrary::set_tmh_jump(), core::fragment::DownJumpSRFD::steal(), and core::pose::Pose::stub_from_id().
core::Size core::pose::noncanonical_atom_count | ( | core::pose::Pose const & | pose | ) |
count the number of non-canonical amino acids in thepose
References core::conformation::Residue::natoms(), core::chemical::num_canonical_aas, core::pose::Pose::residue(), and core::pose::Pose::total_residue().
core::Size core::pose::noncanonical_chi_count | ( | core::pose::Pose const & | pose | ) |
count the number of non-canonical chi angles in the pose
References core::conformation::Residue::nchi(), core::chemical::num_canonical_aas, core::pose::Pose::residue(), and core::pose::Pose::total_residue().
core::Size core::pose::noncanonical_residue_count | ( | core::pose::Pose const & | pose | ) |
count the number of non-canonical residues in the pose
References core::chemical::num_canonical_aas, core::pose::Pose::residue(), and core::pose::Pose::total_residue().
core::Size core::pose::nres_protein | ( | pose::Pose const & | pose | ) |
Number of protein residues in the pose.
No virtuals, membrane residues or embedding residues counted
References core::conformation::Residue::is_protein(), core::pose::Pose::residue(), and core::pose::Pose::total_residue().
Referenced by protocols::docking::membrane::MPFindInterfaceMover::apply(), protocols::membrane::MPQuickRelaxMover::apply(), protocols::docking::membrane::MPFindInterfaceMover::calculate_interface_SASA(), protocols::docking::membrane::MPFindInterfaceMover::fractions_small_residues(), protocols::membrane::MPQuickRelaxMover::init_from_cmd(), protocols::simple_moves::PeriodicBoxMover::setup_pose(), and protocols::membrane::split_topology_by_jump().
core::Size core::pose::num_atoms | ( | core::Size | begin, |
core::Size const | end, | ||
core::pose::Pose const & | pose | ||
) |
References core::sequence::end, core::conformation::Residue::natoms(), core::pose::Pose::residue(), and TR().
Referenced by core::conformation::annotated_atom_graph_from_conformation(), protocols::ligand_docking::AtomCountFilter::apply(), core::conformation::atom_graph_from_conformation(), core::scoring::biggest_residue_deviation_no_super(), core::scoring::biggest_residue_deviation_no_super_subset(), core::scoring::fiber_diffraction::centroid_scatter(), protocols::stepwise::modeler::rna::print_heavy_atoms(), core::scoring::residue_sc_rmsd_no_super(), core::scoring::rmsd_no_super(), core::scoring::rmsd_no_super_subset(), core::scoring::rmsd_with_super(), core::scoring::rmsd_with_super_subset(), and core::scoring::sym_rmsd_with_super_subset().
core::Size core::pose::num_chi_angles | ( | core::Size | begin, |
core::Size const | end, | ||
core::pose::Pose const & | pose | ||
) |
core::Size core::pose::num_hbond_acceptors | ( | core::Size | begin, |
core::Size const | end, | ||
core::pose::Pose const & | pose | ||
) |
core::Size core::pose::num_hbond_donors | ( | core::Size | begin, |
core::Size const | end, | ||
core::pose::Pose const & | pose | ||
) |
References core::sequence::end, core::conformation::Residue::n_hbond_donors(), core::pose::Pose::residue(), and TR().
Referenced by protocols::ligand_docking::HBondDonorFilter::apply().
core::Size core::pose::num_heavy_atoms | ( | core::Size | begin, |
core::Size const | end, | ||
core::pose::Pose const & | pose | ||
) |
References core::sequence::end, core::conformation::Residue::nheavyatoms(), core::pose::Pose::residue(), and TR().
Referenced by protocols::ligand_docking::HeavyAtomFilter::apply(), core::scoring::rna::RNA_LowResolutionPotential::check_for_base_neighbor(), protocols::ligand_docking::Rotate::create_random_rotations(), and protocols::ligand_docking::passes_filters().
std::ostream & core::pose::operator<< | ( | std::ostream & | os, |
PDBInfo const & | info | ||
) |
References core::pose::PDBInfo::show().
std::ostream & core::pose::operator<< | ( | std::ostream & | os, |
Pose const & | pose | ||
) |
Test IO operator for debug and Python bindings.
References core::pose::Pose::conformation(), core::pose::Pose::fold_tree(), core::conformation::Conformation::is_membrane(), core::conformation::Conformation::membrane_info(), core::pose::Pose::pdb_info(), core::pose::Pose::sequence(), and core::pose::Pose::total_residue().
core::Size core::pose::parse_resnum | ( | std::string const & | resnum, |
core::pose::Pose const & | pose, | ||
bool const | check_for_refpose | ||
) |
Extracts a residue number from a string. Recognizes three forms of numbering:
References get_resnumber_from_reference_pose(), is_referencepose_number(), core::pose::Pose::pdb_info(), and TR().
Referenced by protocols::canonical_sampling::MetricRecorder::add_torsion(), protocols::seeded_abinitio::adjust_des_residues(), protocols::seeded_abinitio::adjust_residues(), protocols::seeded_abinitio::adjust_single_residues(), protocols::simple_filters::ResidueBurialFilter::apply(), protocols::protein_interface_design::movers::TaskAwareCsts::apply(), protocols::protein_interface_design::movers::AddChainBreak::apply(), protocols::protein_interface_design::movers::SetAtomTree::apply(), protocols::seeded_abinitio::SegmentHybridizer::apply(), protocols::simple_moves::MutateResidue::apply(), protocols::protein_interface_design::filters::HbondsToResidueFilter::apply(), protocols::docking::DockingInitialPerturbation::apply_body(), protocols::simple_filters::ResidueBurialFilter::compute(), protocols::mpi_refinement::get_loop_info_full(), get_resnum_list(), get_resnum_list_ordered(), protocols::loops::loops_from_string(), protocols::protein_interface_design::movers::ShoveResidueMover::parse_my_tag(), protocols::simple_moves::ForceDisulfidesMover::parse_my_tag(), protocols::protein_interface_design::movers::LoopLengthChange::parse_my_tag(), protocols::seeded_abinitio::SwapSegment::parse_my_tag(), protocols::seeded_abinitio::GrowPeptides::parse_my_tag(), protocols::seeded_abinitio::CAcstGenerator::parse_my_tag(), protocols::simple_filters::SSMotifFinder::parse_my_tag(), protocols::protein_interface_design::movers::VLB::parse_my_tag(), protocols::rbsegment_relax::IdealizeHelicesMover::parse_my_tag(), protocols::simple_filters::RelativePoseFilter::parse_my_tag(), protocols::protein_interface_design::filters::Torsion::parse_my_tag(), protocols::simple_filters::AtomicDistanceFilter::parse_my_tag(), protocols::simple_moves::sidechain_moves::SetChiMover::parse_my_tag(), protocols::simple_filters::AtomicContactFilter::parse_my_tag(), protocols::protein_interface_design::movers::BackrubDDMover::parse_my_tag(), protocols::protein_interface_design::movers::TryRotamers::parse_my_tag(), protocols::rigid::RigidBodyTiltMover::parse_my_tag(), protocols::seeded_abinitio::parse_seeds(), parse_selection_block(), protocols::seeded_abinitio::parse_spans(), protocols::toolbox::task_operations::RestrictIdentitiesAtAlignedPositionsOperation::parse_tag(), protocols::toolbox::task_operations::RestrictToAlignedSegmentsOperation::parse_tag(), protocols::simple_filters::ResidueBurialFilter::report(), protocols::protein_interface_design::filters::HbondsToResidueFilter::report(), and protocols::protein_interface_design::filters::HbondsToResidueFilter::report_sm().
utility::vector1<core::Size> core::pose::parse_selection_block | ( | std::string const & | sele, |
core::pose::Pose const & | pose | ||
) |
Extracts residue numbers from a 'selection'. Recognizes two forms of numbering:
References core::pose::Pose::n_residue(), core::conformation::Residue::name3(), parse_resnum(), and core::pose::Pose::residue().
Referenced by get_resnum_list(), and get_resnum_list_ordered().
void core::pose::parse_sequence | ( | std::string const & | sequence_in, |
utility::vector1< std::string > & | fullname_list, | ||
std::vector< Size > & | oneletter_to_fullname_index, | ||
std::string & | one_letter_sequence | ||
) |
parse the annotated sequence.
Parse the input annotated sequence.
Referenced by get_sequence_len(), protocols::stepwise::setup::parse_out_non_standard_residues(), residue_types_from_sequence(), and core::io::silent::SilentFileData::setup_include_patches().
void core::pose::partition_pose_by_jump | ( | pose::Pose const & | src, |
int const | jump_number, | ||
pose::Pose & | partner1, | ||
pose::Pose & | partner2 | ||
) |
utility::vector1< Size > core::pose::pdb_to_pose | ( | pose::Pose const & | pose, |
utility::vector1< int > const & | pdb_res | ||
) |
Convert PDB numbering to pose numbering. Must exist somewhere else, but I couldn't find it. – rhiju.
References core::pose::Pose::pdb_info(), and core::pose::Pose::total_residue().
Referenced by pdb_to_pose().
utility::vector1< Size > core::pose::pdb_to_pose | ( | pose::Pose const & | pose, |
std::pair< utility::vector1< int >, utility::vector1< char > > const & | pdb_res | ||
) |
Convert PDB numbering to pose numbering. Must exist somewhere else, but I couldn't find it. – rhiju.
Convert PDB numbering/chain to pose numbering. Must exist somewhere else, but I couldn't find it. – rhiju.
References pdb_to_pose().
Size core::pose::pdb_to_pose | ( | pose::Pose const & | pose, |
int const | res_num, | ||
char const | chain | ||
) |
Convert PDB numbering to pose numbering. Must exist somewhere else, but I couldn't find it. – rhiju.
References core::pose::Pose::pdb_info(), and core::pose::Pose::total_residue().
Referenced by protocols::magnesium::get_hoh_xyz(), and protocols::magnesium::get_hydration_stats().
void core::pose::pdbslice | ( | pose::Pose & | new_pose, |
pose::Pose const & | pose, | ||
utility::vector1< Size > const & | slice_res | ||
) |
Create a subpose of the src pose – figures out a reasonable fold tree.
References core::pose::Pose::append_residue_by_bond(), core::pose::Pose::append_residue_by_jump(), core::chemical::rna::chi1_torsion_atom(), core::pose::Pose::clear(), core::conformation::Residue::clone(), core::pose::full_model_info::FullModelInfo::clone_info(), core::pose::full_model_info::const_full_model_info(), core::pose::Pose::fold_tree(), core::pose::full_model_info::full_model_info_defined(), core::kinematics::FoldTree::is_cutpoint(), core::chemical::ResidueType::is_RNA(), core::chemical::N_ACETYLATION, core::pose::Pose::pdb_info(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), core::pose::full_model_info::set_full_model_info(), and core::pose::Pose::total_residue().
Referenced by protocols::stepwise::modeler::align::StepWiseLegacyClusterer::do_some_clustering(), protocols::stepwise::modeler::align::StepWiseLegacyClustererSilentBased::do_some_clustering(), protocols::stepwise::legacy::modeler::protein::StepWiseProteinPoseSetup::make_pose(), pdbslice(), protocols::stepwise::setup::reorder_pose(), protocols::stepwise::modeler::working_parameters::setup_working_parameters_for_swa(), and protocols::magnesium::strip_out_magnesiums().
void core::pose::pdbslice | ( | pose::Pose & | pose, |
utility::vector1< Size > const & | slice_res | ||
) |
Create a subpose of the src pose – figures out a reasonable fold tree.
References pdbslice().
void core::pose::pdbslice | ( | core::pose::Pose & | new_pose, |
core::pose::Pose const & | pose, | ||
utility::vector1< core::Size > const & | slice_res | ||
) |
Create a subpose of the src pose – figures out a reasonable fold tree.
References core::pose::Pose::append_residue_by_bond(), core::pose::Pose::append_residue_by_jump(), core::chemical::rna::chi1_torsion_atom(), core::pose::Pose::clear(), core::conformation::Residue::clone(), core::pose::full_model_info::FullModelInfo::clone_info(), core::pose::full_model_info::const_full_model_info(), core::pose::Pose::fold_tree(), core::pose::full_model_info::full_model_info_defined(), core::kinematics::FoldTree::is_cutpoint(), core::chemical::ResidueType::is_RNA(), core::chemical::N_ACETYLATION, core::pose::Pose::pdb_info(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), core::pose::full_model_info::set_full_model_info(), and core::pose::Pose::total_residue().
Referenced by protocols::stepwise::modeler::align::StepWiseLegacyClusterer::do_some_clustering(), protocols::stepwise::modeler::align::StepWiseLegacyClustererSilentBased::do_some_clustering(), protocols::stepwise::legacy::modeler::protein::StepWiseProteinPoseSetup::make_pose(), pdbslice(), protocols::stepwise::setup::reorder_pose(), protocols::stepwise::modeler::working_parameters::setup_working_parameters_for_swa(), and protocols::magnesium::strip_out_magnesiums().
void core::pose::pdbslice | ( | core::pose::Pose & | pose, |
utility::vector1< core::Size > const & | slice_res | ||
) |
Create a subpose of the src pose – figures out a reasonable fold tree.
References pdbslice().
pose::PoseOP core::pose::pose_from_saccharide_sequence | ( | std::string const & | sequence, |
std::string const & | type_set_name, | ||
bool const | auto_termini | ||
) |
Return a Pose from an annotated, linear, IUPAC polysaccharide sequence <sequence> with residue type set name <type_set_name>.
A convenience method for PyRosetta.
References make_pose_from_saccharide_sequence().
core::Real core::pose::pose_max_nbr_radius | ( | Pose const & | pose | ) |
returns a Distance
References core::conformation::Residue::nbr_radius(), core::chemical::ResidueType::nbr_radius(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), and core::pose::Pose::total_residue().
Referenced by core::pack::interaction_graph::SurfacePotential::compute_pose_hpatch_score(), core::scoring::symmetry::SymmetricEnergies::fill_point_graph(), core::scoring::solid_surface::SurfaceEnergies::fill_point_graph(), core::scoring::Energies::fill_point_graph(), and core::scoring::NeighborList::setup().
returns true if the given residue in the pose is a chain ending or has upper/lower terminal variants
References is_lower_terminus(), and is_upper_terminus().
Referenced by core::pack::task::residue_selector::SecondaryStructureSelector::add_overlap().
utility::vector1< Size > core::pose::pose_to_pdb | ( | pose::Pose const & | pose, |
utility::vector1< Size > const & | pose_res | ||
) |
Convert pose numbering to pdb numbering. Must exist somewhere else, but I couldn't find it. – rhiju.
References core::pose::Pose::pdb_info(), and core::pose::Pose::total_residue().
Referenced by protocols::magnesium::get_hydration_stats().
void core::pose::read_comment_pdb | ( | std::string const & | file_name, |
core::pose::Pose & | pose | ||
) |
Reads the comments from the pdb file and adds it into comments.
References add_comment(), and TR().
Referenced by protocols::simple_moves::LoadPDBMover::apply().
utility::vector1< char > core::pose::read_psipred_ss2_file | ( | pose::Pose const & | pose | ) |
References protocols::abinitio::filename(), core::conformation::Residue::is_protein(), core::pose::Pose::residue(), core::pose::Pose::total_residue(), and TR().
Referenced by protocols::hybridization::HybridizeProtocol::check_and_create_fragments(), protocols::simple_filters::AbinitioBaseFilter::get_protein_sstype(), and protocols::loops::set_secstruct_from_psipred_ss2().
void core::pose::remove_ligand_canonical_residues | ( | core::pose::Pose & | pose | ) |
this function removes all residues with both UPPER and LOWER terminus types. This is intended for removing ligands that are canonical residues.
References core::pose::Pose::conformation(), core::conformation::Conformation::delete_residue_slow(), core::chemical::ResidueType::is_lower_terminus(), core::chemical::ResidueType::is_upper_terminus(), core::pose::Pose::residue_type(), and core::pose::Pose::total_residue().
void core::pose::remove_lower_terminus_type_from_pose_residue | ( | pose::Pose & | pose, |
Size const | seqpos | ||
) |
References core::chemical::LOWER_TERMINUS_VARIANT, and remove_variant_type_from_pose_residue().
Referenced by protocols::protein_interface_design::movers::AddChainBreak::apply(), protocols::simple_moves::RepulsiveOnlyMover::apply(), protocols::forge::methods::cyclize_pose(), protocols::simple_moves::RepeatPropagationMover::duplicate_residues_by_type(), protocols::stepwise::legacy::modeler::protein::StepWiseProteinPoseSetup::make_full_pose(), protocols::forge::build::Bridge::modify_impl(), protocols::protein_interface_design::movers::PlaceStubMover::place_stub(), protocols::protein_interface_design::movers::PlaceSimultaneouslyMover::place_stubs(), protocols::forge::remodel::RemodelLoopMover::repeat_generation_with_additional_residue(), protocols::denovo_design::components::StructureData::replace_residue(), protocols::hotspot_hashing::HotspotStub::scaffold_match(), protocols::grafting::superimpose_overhangs_heavy(), and protocols::seeded_abinitio::SwapSegment::swap_segment().
void core::pose::remove_nonprotein_residues | ( | core::pose::Pose & | pose | ) |
this function removes all residues from the pose which are not protein residues.
this function removes all residues from the pose which are not protein residues. This removal includes, but is not limited to, metals, DNA, RNA, and ligands. It will NOT remove ligands which are canonical residues (for example, if a protein binds an alanine monomer, the monomer will be untouched).
This removal includes, but is not limited to, metals, DNA, RNA, and ligands. It will NOT remove ligands which are canonical residues (for example, if a protein binds an alanine monomer, the monomer will be untouched).
References core::pose::Pose::conformation(), core::conformation::Conformation::delete_residue_slow(), core::chemical::ResidueType::is_protein(), core::pose::Pose::residue_type(), and core::pose::Pose::total_residue().
void core::pose::remove_upper_terminus_type_from_pose_residue | ( | pose::Pose & | pose, |
Size const | seqpos | ||
) |
References remove_variant_type_from_pose_residue(), and core::chemical::UPPER_TERMINUS_VARIANT.
Referenced by protocols::protein_interface_design::movers::AddChainBreak::apply(), protocols::simple_moves::RepulsiveOnlyMover::apply(), protocols::forge::methods::cyclize_pose(), protocols::simple_moves::RepeatPropagationMover::duplicate_residues_by_type(), protocols::stepwise::legacy::modeler::protein::StepWiseProteinPoseSetup::make_full_pose(), protocols::forge::build::Bridge::modify_impl(), protocols::protein_interface_design::movers::PlaceStubMover::place_stub(), protocols::protein_interface_design::movers::PlaceSimultaneouslyMover::place_stubs(), protocols::forge::remodel::RemodelLoopMover::repeat_generation_with_additional_residue(), protocols::denovo_design::components::StructureData::replace_residue(), protocols::hotspot_hashing::HotspotStub::scaffold_match(), protocols::grafting::superimpose_overhangs_heavy(), and protocols::seeded_abinitio::SwapSegment::swap_segment().
void core::pose::remove_variant_type_from_pose_residue | ( | pose::Pose & | pose, |
chemical::VariantType const | variant_type, | ||
Size const | seqpos | ||
) |
Construct a non-variant of an existing pose residue.
E.g., remove a terminus variant, and replace the original in pose.
References core::pose::Pose::conformation(), core::conformation::Residue::connect_map(), core::conformation::Residue::connected_residue_at_resconn(), core::chemical::ResConnID::connid(), core::conformation::Residue::has_variant_type(), core::chemical::ResidueType::n_residue_connections(), replace_pose_residue_copying_existing_coordinates(), core::conformation::Conformation::residue(), core::pose::Pose::residue(), core::conformation::Conformation::residue_type(), and core::conformation::Conformation::update_noncanonical_connection().
Referenced by protocols::stepwise::monte_carlo::mover::AddMover::append_residue(), protocols::cyclic_peptide::DeclareBond::apply(), protocols::protein_interface_design::movers::ShoveResidueMover::apply(), protocols::protein_interface_design::movers::AddChainBreak::apply(), protocols::cyclic_peptide::PeptideStubMover::apply(), protocols::stepwise::modeler::rna::sugar::SugarInstantiateMover::apply(), protocols::stepwise::modeler::polar_hydrogens::PolarHydrogenPacker::apply(), protocols::simple_moves::RepulsiveOnlyMover::apply(), protocols::protein_interface_design::movers::SaveAndRetrieveSidechains::apply(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Minimizer::apply(), protocols::helical_bundle::BackboneGridSampler::apply(), core::pose::rna::apply_virtual_rna_residue_variant_type(), protocols::metal_interface::MatchGrafter::build_combined_pose_with_zinc_overlay(), protocols::analysis::PeptideDeriverFilter::build_receptor_peptide_pose(), protocols::analysis::LoopAnalyzerMover::calculate_all_chainbreaks(), protocols::stepwise::modeler::protein::InputStreamWithResidueInfo::cleanup_pose(), protocols::stepwise::modeler::protein::StepWiseProteinBackboneSampler::convert_to_centroid(), protocols::stepwise::modeler::rna::sugar::copy_bulge_res_and_sugar_torsion(), core::pose::rna::correctly_add_cutpoint_variants(), correctly_add_cutpoint_variants(), protocols::enzdes::EnzdesBaseProtocol::cst_minimize(), protocols::forge::methods::cyclize_pose(), protocols::denovo_design::components::StructureData::delete_jump_and_intervening_cutpoint(), protocols::stepwise::modeler::fix_up_residue_type_variants(), protocols::stepwise::modeler::fix_up_residue_type_variants_at_floating_base(), protocols::stepwise::modeler::fix_up_residue_type_variants_at_strand_beginning(), protocols::stepwise::modeler::fix_up_residue_type_variants_at_strand_end(), protocols::stepwise::sampler::protein::generate_beta_database_test(), protocols::motif_grafting::movers::MotifGraftMover::generate_scaffold_matches(), protocols::stepwise::modeler::rna::checker::RNA_AtrRepChecker::get_base_atr_rep_score(), protocols::metal_interface::MatchGrafter::graft(), protocols::stepwise::modeler::StepWiseConnectionSampler::initialize_checkers(), protocols::grafting::GraftMoverBase::insert_piece(), protocols::grafting::insert_pose_into_pose(), protocols::stepwise::modeler::make_variants_match(), protocols::stepwise::modeler::rna::sugar::minimize_all_sampled_floating_bases(), protocols::enzdes::EnzdesFlexibleRegion::minimize_region(), protocols::stepwise::modeler::rna::sugar::modeler_starting_pose_data_list(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Minimizer::pass_all_pose_screens(), protocols::stepwise::monte_carlo::mover::AddMover::prepend_residue(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSetup::read_input_pose_and_copy_dofs(), protocols::stepwise::modeler::rna::sugar::VirtualSugarSampler::reinstantiate_backbone_at_moving_res(), protocols::stepwise::modeler::rna::sugar::VirtualSugarSampler::reinstantiate_distal_partition(), protocols::stepwise::modeler::rna::remove_all_variant_types(), protocols::stepwise::modeler::rna::remove_all_virtual_phosphates(), protocols::stepwise::modeler::rna::remove_chain_break_variants(), protocols::jumping::JumpSample::remove_chainbreaks(), protocols::toolbox::pose_manipulation::remove_chainbreaks_according_to_jumps(), protocols::farna::remove_cutpoint_closed(), core::util::remove_cutpoint_variants(), protocols::forge::methods::remove_cutpoint_variants(), protocols::loops::remove_cutpoint_variants(), protocols::grafting::remove_cutpoint_variants_for_ccd(), remove_lower_terminus_type_from_pose_residue(), protocols::denovo_design::components::StructureData::remove_lower_terminus_variant_type(), protocols::stepwise::modeler::rna::phosphate::remove_terminal_phosphates(), remove_upper_terminus_type_from_pose_residue(), protocols::denovo_design::components::StructureData::remove_upper_terminus_variant_type(), protocols::farna::RNA_LoopCloser::remove_variants_at_extra_cutpoints(), protocols::stepwise::modeler::rna::remove_virtual_O2Prime_hydrogen(), core::pose::rna::remove_virtual_rna_residue_variant_type(), protocols::hybridization::HybridizeFoldtreeDynamic::reset(), protocols::stepwise::modeler::rna::sugar::VirtualSugarSampler::restore_pose_variants_after_chain_closure(), protocols::loops::set_loop_cutpoint_in_pose_fold_tree(), protocols::stepwise::modeler::rna::sugar::VirtualSugarSampler::setup_sugar_conformations(), protocols::stepwise::modeler::rna::phosphate::PhosphateMover::setup_variants_and_free_pose_for_five_prime_phosphate(), protocols::stepwise::modeler::rna::phosphate::PhosphateMover::setup_variants_and_free_pose_for_three_prime_phosphate(), protocols::stepwise::monte_carlo::mover::TransientCutpointHandler::take_out_cutpoints(), and core::scoring::rna::data::RNA_DMS_Potential::update_virtual_base_if_necessary().
conformation::ResidueOP core::pose::remove_variant_type_from_residue | ( | core::conformation::Residue const & | old_rsd, |
core::chemical::VariantType const | variant_type, | ||
pose::Pose const & | pose | ||
) |
Remove variant from an existing residue.
References core::conformation::Residue::chi(), core::conformation::Residue::clone(), core::pose::Pose::conformation(), core::conformation::copy_residue_coordinates_and_rebuild_missing_atoms(), core::conformation::ResidueFactory::create_residue(), core::conformation::Residue::has_variant_type(), core::conformation::Residue::nchi(), core::conformation::Residue::residue_type_set(), TR(), and core::conformation::Residue::type().
Referenced by protocols::toolbox::rotamer_set_operations::SpecialRotamerRSO::alter_rotamer_set(), protocols::stepwise::modeler::polar_hydrogens::PolarHydrogenPacker::apply(), core::pack::rotamer_set::build_five_prime_phosphate_rotamers(), core::pack::rotamer_set::build_rna_rotamers(), core::pack::rotamer_set::RotamerSets::build_rotamers(), core::pack::rotamer_set::build_three_prime_phosphate_rotamers(), protocols::toolbox::match_enzdes_util::MatchConstraintFileInfo::diversify_backbone_only_rotamers(), protocols::stepwise::modeler::merge_two_poses(), and protocols::stepwise::modeler::slice().
void core::pose::remove_virtual_residues | ( | core::pose::Pose * | pose | ) |
Removes all virtual residues from <pose>
References core::pose::Pose::conformation(), core::conformation::Conformation::delete_residue_slow(), core::chemical::ResidueType::name(), core::pose::Pose::residue_type(), and core::pose::Pose::total_residue().
bool core::pose::renumber_pdbinfo_based_on_conf_chains | ( | core::pose::Pose & | pose, |
bool | fix_chains, | ||
bool const | start_from_existing_numbering, | ||
bool const | keep_insertion_codes, | ||
bool const | rotate_chain_ids | ||
) |
renumber PDBInfo based on Conformation chains; each chain starts from 1
[in,out] | pose | The Pose to modify. |
[in] | fix_chains | If true, the procedure will attempt to fix any empty record characters it finds in the PDBInfo. (default true) |
[in] | start_from_existing_numbering | If true, will attempt to start each chain from the existing numbering in the PDBInfo. E.g. if the first residue of chain 2 in the Conformation is 27, then the renumbering of the chain in PDBInfo will start from 27. (default true) |
[in] | keep_insertion_codes | If true, will maintain insertion codes and will not increment the pdb residue numbering for those residues. This means new numbering with insertion codes will only reflect properly if the old numbering included the base numbering of the insertion code residues, i.e. 100 100A 100B and not just 100A 100B (with 100 never appearing). (default false) |
[in] | rotate_chain_ids | If true, allows support for more than 26 pdb chains by rotating [A,Z] continuously. WARNING: This will break the assumption made by the PDBPoseMap that each pdb chain id is unique, so make sure you are not using the PDBPoseMap feature downstream in your code path without corrections! (default false) |
References core::pose::Pose::chain(), core::pose::PDBInfo::chain(), core::conformation::Conformation::chain_endings(), conf2pdb_chain(), core::pose::Pose::conformation(), core::pose::PDBInfo::empty_record(), core::pose::PDBInfo::icode(), core::pose::Pose::n_residue(), core::pose::PDBInfo::number(), core::pose::Pose::pdb_info(), core::pose::PDBInfo::set_resinfo(), and TR().
Referenced by protocols::docking::membrane::MPDockingSetupMover::apply(), and protocols::forge::remodel::RemodelMover::apply().
void core::pose::replace_pose_residue_copying_existing_coordinates | ( | pose::Pose & | pose, |
Size const | seqpos, | ||
core::chemical::ResidueType const & | new_rsd_type | ||
) |
helper function for residue replacement/residuetype switching these functions should probably move to pose/util.cc
References core::pose::Pose::conformation(), core::conformation::copy_residue_coordinates_and_rebuild_missing_atoms(), core::conformation::ResidueFactory::create_residue(), core::pose::Pose::replace_residue(), and core::pose::Pose::residue().
Referenced by add_variant_type_to_pose_residue(), protocols::kinmatch::alapose(), protocols::matdes::SchemePlaceMotifsMover::apply(), protocols::simple_moves::RepulsiveOnlyMover::apply(), protocols::simple_moves::ModifyVariantTypeMover::apply(), protocols::forge::remodel::RemodelMover::apply(), protocols::forge::components::VarLengthBuild::apply(), protocols::metal_interface::MatchGrafter::graft(), remove_variant_type_from_pose_residue(), protocols::forge::remodel::RemodelLoopMover::repeat_propagation(), protocols::forge::remodel::RemodelLoopMover::set_starting_sequence(), protocols::simple_moves::CyclizationMover::setup_connections(), and protocols::simple_moves::ResTypeFragmentMover::swap_residue_types().
bool core::pose::res_in_chain | ( | core::pose::Pose const & | pose, |
core::Size | resnum, | ||
std::string | chain | ||
) |
Is residue number in this chain?
References core::pose::Pose::chain(), and get_chain_id_from_chain().
Referenced by protocols::stepwise::setup::define_chains().
int core::pose::residue_center_of_mass | ( | pose::Pose const & | pose, |
int const | start, | ||
int const | stop | ||
) |
calculates the center of mass of a pose
the start and stop positions (or residues) within the pose are used to find the starting and finishing locations
References core::conformation::membrane::center, center_of_mass(), and return_nearest_residue().
Referenced by protocols::antibody_legacy::AntibodyModeler::all_cdr_VL_VH_fold_tree(), protocols::protein_interface_design::movers::SetAtomTree::apply(), protocols::analysis::PeptideDeriverFilter::build_receptor_peptide_pose(), protocols::antibody::AntibodyInfo::get_FoldTree_AllCDRs_LHDock(), protocols::antibody::AntibodyInfo::get_FoldTree_L_HA(), protocols::antibody::AntibodyInfo::get_FoldTree_LA_H(), protocols::antibody::AntibodyInfo::get_FoldTree_LH_A(), protocols::ub_e2c::ubi_e2c_modeler::init_k48r_perturbation(), protocols::ub_e2c::ubi_e2c_modeler::monoub_setup_key_residues(), protocols::topology_broker::TMHTopologySamplerClaimer::pre_process(), protocols::protein_interface_design::movers::SetAtomTree::set_ab_fold_tree(), protocols::ub_e2c::ubi_e2c_modeler::set_e2g2_diubi_fold_tree(), protocols::flexpep_docking::FlexPepDockingFlags::setDefaultAnchors(), protocols::docking::setup_foldtree(), protocols::hotspot_hashing::HotspotStubSet::setup_hotspot_foldtree_(), protocols::ub_e2c::ubi_e2c_modeler::setup_key_residues(), protocols::ncbb::setup_pert_foldtree(), and protocols::hotspot_hashing::stub_tgt_angle().
chemical::ResidueTypeCOPs core::pose::residue_types_from_saccharide_sequence | ( | std::string const & | sequence, |
chemical::ResidueTypeSet const & | residue_set | ||
) |
Return a list of carbohydrate ResidueTypes corresponding to an annotated, linear, IUPAC polysaccharide sequence.
[in] | <sequence> | an annotated, linear, IUPAC polysaccharide sequence, e.g., "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp" |
[in] | <residue_set> | the desired residue set |
Format for <sequence>:
Prefixes apply to the residue to which they are attached, below indicated by residue n.
Residues are listed from N to 1, where N is the total number of residues in the saccharide.
The sequence is parsed by reading to the next hyphen, so hyphens are crucial.
Linkage indication: "(a->x)-" specifies the linkage of residue n, where a is the anomeric carbon number of residue (n+1) and x is the oxygen number of residue n. The first residue listed in the annotated sequence (residue N) need not have the linkage prefix. A ->4) ResidueType will automatically be assigned by default if not specified.
Anomer indication: The strings "alpha-" or "beta-" are supplied next, which determines the stereochemistry of the anomeric carbon of the residue to which it is prefixed. An alpha ResidueType will automatically be assigned by default.
Stereochemical indication: "L-" or "D-" specifies whether residue n is an L- or D-sugar. The default is "D-".
3-Letter code: A three letter code (in sentence case) MUST be supplied next. This specifies the "base sugar name", e.g., Glc is for glucose. (A list of all recognized 3-letter codes for sugars can be found in the database.)
1-Letter suffix: If no suffix follows, residue n will be linear. If a letter is present, it indicates the ring size, where "f" is furanose, "p" is pyranose, and "s" is septanose.
References core::chemical::ResidueType::get_self_ptr(), and core::chemical::ResidueTypeSet::name_map().
Referenced by make_pose_from_saccharide_sequence().
chemical::ResidueTypeCOPs core::pose::residue_types_from_sequence | ( | std::string const & | sequence_in, |
chemical::ResidueTypeSet const & | residue_set, | ||
bool const | auto_termini | ||
) |
return a list of ResidueTypes corresponding to an annotated protein sequence
Given a protein sequence where each character represents an amino acid, and a ResidueTypeSet, return the residue types that match the sequence. NOTE: support making residue types from a fully annotated sequence now, that is, for each residue variant or ligand which cannot be deduced from one letter code directly, a [] is added directly following the one letter code containing the residue's fullname, for example K[lys:NtermProteinFull]ADFGCH[HIS_D]QNVE[glu:CtermProteinFull]Z[ZN]. This allows a pose to be constructed with full features from a silent output file, such as with distinguished HIS tautomers, various chain termini and cutpoint variants etc. Currently not working with disulfide variant CYD, but this is on to-do list.
[in] | sequence_in | an annotated sequence |
[in] | residue_set | the desired residue set |
[in] | auto_termini | mark position 1, last_residue with lower, upper termini; default true |
References core::chemical::aa_from_oneletter_code(), core::chemical::ResidueTypeSet::aa_map(), core::chemical::ResidueProperties::get_list_of_variants(), core::chemical::ResidueType::get_self_ptr(), core::chemical::ResidueType::has_variant_type(), is_lower_terminus(), core::chemical::ResidueType::is_polymer(), is_upper_terminus(), core::chemical::LOWER_TERMINUS_VARIANT, core::chemical::ResidueTypeSet::name3_map(), core::chemical::ResidueTypeSet::name_map(), parse_sequence(), core::chemical::ResidueType::properties(), and core::chemical::UPPER_TERMINUS_VARIANT.
Referenced by protocols::stepwise::modeler::rna::helix::RNA_HelixAssembler::get_residue(), make_pose_from_sequence(), protocols::forge::build::GrowLeft::modify_impl(), protocols::forge::build::GrowRight::modify_impl(), protocols::forge::build::SegmentRebuild::modify_impl(), and protocols::forge::build::SegmentInsert::modify_impl().
int core::pose::return_nearest_residue | ( | pose::Pose const & | pose, |
int const | begin, | ||
int const | end, | ||
Vector | center | ||
) |
finds the residue nearest some position passed in (normally a center of mass)
the start and stop positions (or residues) within the pose are used to find the starting and finishing locations
References core::conformation::Residue::atom(), core::sequence::end, core::conformation::Residue::is_protein(), core::conformation::Residue::nbr_atom_xyz(), core::pose::Pose::residue(), and core::conformation::Atom::xyz().
Referenced by protocols::analysis::PeptideDeriverFilter::build_receptor_peptide_pose(), residue_center_of_mass(), and protocols::flexpep_docking::FlexPepDockingFlags::setDefaultAnchors().
core::id::SequenceMapping core::pose::sequence_map_from_pdbinfo | ( | Pose const & | first, |
Pose const & | second | ||
) |
Create a sequence map of first pose onto the second, matching the PDBInfo If the PDBInfo of either Pose is missing or invalid, do a simple sequence alignment matching.
References core::sequence::map_seq1_seq2(), core::pose::Pose::pdb_info(), core::pose::Pose::total_residue(), and TR().
Referenced by protocols::relax::AtomCoordinateCstMover::apply().
void core::pose::set_ss_from_phipsi | ( | pose::Pose & | pose | ) |
Analyzes <pose> residue phi/psi sets and guesses the secondary structure, ideally dssp should be used for that.
Crude way to guess secondary structure given a pose. This function sets the sec_struct array of pose.conformation_ to the result of the guesswork. This has been ported directly from rosetta++.
References core::chemical::ResidueType::is_protein(), core::pose::Pose::phi(), core::pose::Pose::psi(), core::pose::Pose::residue_type(), core::pose::Pose::set_secstruct(), and core::pose::Pose::total_residue().
Referenced by protocols::abinitio::StructureStore::add(), protocols::RBSegmentRelaxImpl::apply(), protocols::loop_build::LoopBuildMover::apply(), protocols::loophash::LoopHashMoverWrapper::apply(), protocols::loophash::Mover_LoopHashRefine::apply(), protocols::antibody::AntibodyModelerProtocol::apply(), protocols::antibody::GraftCDRLoopsProtocol::apply(), protocols::antibody_legacy::AntibodyModeler::apply(), protocols::loophash::LoopHashDiversifier::apply(), protocols::loophash::LoopHashLibrary::apply(), protocols::comparative_modeling::LoopRelaxMover::apply(), protocols::loophash::MPI_LoopHashRefine_Master::create_loophash_WUs(), protocols::abinitio::AbrelaxApplication::do_distributed_rerun(), protocols::antibody::GraftCDRLoopsProtocol::finalize_setup(), protocols::antibody::AntibodyModelerProtocol::finalize_setup(), protocols::antibody_legacy::AntibodyModeler::init_on_new_input(), protocols::comparative_modeling::initialize_ss(), protocols::mpi_refinement::MPI_Refinement::load_structures_from_cmdline_into_library(), protocols::loophash::MPI_LoopHashRefine::load_structures_from_cmdline_into_library(), protocols::mpi_refinement::Serial_Refine::load_structures_from_cmdline_into_library(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change_close_gaps(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change_include_cut(), protocols::loophash::LoopHashRelaxProtocol::manual_call(), core::import_pose::pose_from_pdb(), protocols::RBSegmentRelaxImpl::RBSegmentRelaxImpl(), core::fragment::read_std_frags_from_cmd(), protocols::loophash::WorkUnit_LoopHash::run(), protocols::mpi_refinement::WorkUnit_LoopHash::run(), protocols::loops::set_secstruct_from_psipred_ss2(), core::io::sequence_comparation::DesignContrast::setSecStruct(), protocols::abinitio::AbrelaxApplication::setup(), core::fragment::steal_constant_length_frag_set_from_pose(), and core::fragment::steal_frag_set_from_pose().
void core::pose::setPoseExtraScore | ( | core::pose::Pose & | pose, |
std::string | name, | ||
core::Real | value | ||
) |
References core::pose::datacache::CacheableDataType::ARBITRARY_FLOAT_DATA, and core::pose::Pose::data().
Referenced by protocols::simple_moves::VirtualRootMover::apply(), protocols::domain_assembly::PostDockAssemblyScorer::apply(), protocols::simple_moves::TailsScoreMover::apply(), protocols::cluster::GatherPosesMover::apply(), protocols::simple_moves::ddG::apply(), protocols::stepwise::modeler::align::StepWiseClusterer::apply(), protocols::simple_moves::ScoreMover::apply(), protocols::comparative_modeling::LoopRelaxMover::apply(), protocols::hybridization::HybridizeProtocol::apply(), protocols::flxbb::FlxbbDesign::apply(), protocols::relax::FastRelax::apply(), protocols::hybridization::FoldTreeHybridize::apply(), protocols::relax::FastRelax::batch_apply(), protocols::abinitio::AbrelaxApplication::check_filters(), protocols::stepwise::modeler::align::StepWiseClusterer::check_screen_and_kick_out_displaced_model(), protocols::loop_modeling::LoopModeler::do_apply(), protocols::stepwise::monte_carlo::StepWiseMonteCarlo::do_main_loop(), protocols::symmetric_docking::SymDockProtocol::docking_lowres_filter(), core::import_pose::pose_stream::LazySilentFilePoseInputStream::fill_pose(), core::import_pose::pose_stream::SilentFilePoseInputStream::fill_pose(), protocols::abinitio::AbrelaxApplication::fold(), protocols::motif_grafting::movers::MotifGraftMover::generate_match_pose(), protocols::jd2::MSDJobDistributor::go(), protocols::jobdist::main_plain_pdb_mover(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change_close_gaps(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change_include_cut(), protocols::frag_picker::FragmentPicker::nonlocal_pairs(), core::scoring::DockingScoreFunction::operator()(), core::scoring::MinScoreScoreFunction::operator()(), protocols::frag_picker::FragmentCandidate::output_silent(), protocols::rosetta_scripts::ParsedProtocol::report_filters_to_pose(), protocols::pose_reporters::FilterReporter::report_property(), protocols::magnesium::MgScanner::scan_magnesiums(), protocols::filters::Filter::score(), protocols::loops::loop_closure::ccd::FASelectSlidingWindowLoopClosure::select_final_loop(), protocols::loops::loop_closure::ccd::SlidingWindowLoopClosure::select_final_loop(), protocols::pose_selectors::Filter::select_poses(), protocols::loops::loop_closure::ccd::SlidingWindowLoopClosure::setPoseExtraScore(), protocols::relax::ClassicRelax::setPoseExtraScore(), and protocols::jobdist::universal_main().
void core::pose::setPoseExtraScore | ( | core::pose::Pose & | pose, |
std::string const | name, | ||
std::string | value | ||
) |
References core::pose::datacache::CacheableDataType::ARBITRARY_STRING_DATA, and core::pose::Pose::data().
Referenced by protocols::loops::addScoresForLoopParts().
void core::pose::setup_dof_mask_from_move_map | ( | kinematics::MoveMap const & | mm, |
pose::Pose const & | pose, | ||
id::DOF_ID_Mask & | dof_mask | ||
) |
convert from allow-bb/allow-chi MoveMap to simple DOF_ID boolean mask needed by the minimizer
References core::id::BB, core::id::BRANCH, core::chemical::rna::CHI, core::pose::Pose::conformation(), core::id::D, core::kinematics::MoveMap::dof_id_begin(), core::kinematics::MoveMap::dof_id_end(), core::conformation::Conformation::dof_id_from_torsion_id(), core::kinematics::MoveMap::get(), core::kinematics::MoveMap::get_jump(), initialize_dof_id_map(), core::id::JUMP, core::pose::Pose::n_residue(), core::id::NU, core::pose::Pose::num_jump(), core::chemical::PHI, core::pose::Pose::residue(), core::chemical::THETA, and TR().
Referenced by core::optimization::CartesianMinimizerMap::setup(), core::optimization::MinimizerMap::setup(), and core::optimization::symmetry::SymMinimizerMap::SymMinimizerMap().
void core::pose::setup_dof_to_torsion_map | ( | pose::Pose const & | pose, |
id::DOF_ID_Map< id::TorsionID > & | dof_map | ||
) |
set up a map to look up TORSION_ID by DOF_ID (Map[DOF_ID] = TORISION_ID)
References core::id::BB, core::id::BOGUS_TORSION_ID, core::id::BRANCH, core::chemical::rna::CHI, core::pose::Pose::conformation(), core::conformation::Conformation::dof_id_from_torsion_id(), initialize_dof_id_map(), core::id::JUMP, core::pose::Pose::n_residue(), core::id::NU, core::pose::Pose::num_jump(), and core::pose::Pose::residue().
Referenced by core::optimization::MinimizerMap::assign_rosetta_torsions(), core::optimization::CartesianMinimizerMap::assign_rosetta_torsions_and_trim(), and core::optimization::symmetry::SymMinimizerMap::SymMinimizerMap().
bool core::pose::sort_pose_by_score | ( | core::pose::PoseOP const & | pose1, |
core::pose::PoseOP const & | pose2 | ||
) |
References total_energy_from_pose().
Referenced by protocols::stepwise::modeler::rna::sugar::VirtualSugarSamplerFromStringList::apply(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Minimizer::apply(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSelection::finalize(), protocols::stepwise::modeler::rna::sugar::VirtualSugarJustInTimeInstantiator::get_sugar_modeling_set(), protocols::stepwise::modeler::align::StepWiseLegacyClusterer::initialize_parameters_and_input(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSelection::pose_selection_by_full_score(), and protocols::stepwise::modeler::align::StepWiseClusterer::sort_pose_list().
id::NamedStubID core::pose::stub_id_to_named_stub_id | ( | id::StubID const & | stub_id, |
core::pose::Pose const & | pose | ||
) |
void core::pose::swap_transform | ( | Size | jump_num, |
const kinematics::RT & | xform, | ||
Pose * | pose | ||
) |
Updates the rigid-body transform of the specified jump in <pose>
References core::conformation::Residue::atom_index(), core::pose::Pose::conformation(), core::kinematics::FoldTree::downstream_jump_residue(), core::pose::Pose::fold_tree(), core::conformation::Residue::natoms(), core::pose::Pose::residue(), core::conformation::Conformation::set_stub_transform(), TR(), core::kinematics::FoldTree::upstream_jump_residue(), and core::id::StubID::valid().
std::string core::pose::tag_from_pose | ( | core::pose::Pose const & | pose | ) |
References core::pose::Pose::data(), core::pose::datacache::CacheableDataType::JOBDIST_OUTPUT_TAG, and protocols::kinmatch::str().
Referenced by protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Minimizer::apply(), protocols::boinc::boincOutputFilter(), protocols::stepwise::setup::StepWiseCSA_JobDistributor::check_for_closeness(), protocols::stepwise::screener::AnchorSugarScreener::check_screen(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSelection::cluster_pose_list(), protocols::stepwise::modeler::align::StepWiseLegacyClusterer::do_some_clustering(), protocols::stepwise::modeler::rna::StepWiseRNA_CombineLongLoopFilterer::do_some_filtering(), protocols::stepwise::monte_carlo::mover::StepWiseMasterMover::do_test_move(), protocols::stepwise::modeler::rna::sugar::VirtualSugarJustInTimeInstantiator::instantiate_sugar(), protocols::stepwise::modeler::rna::sugar::modeler_starting_pose_data_list(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Minimizer::output_minimized_pose_list(), protocols::stepwise::modeler::rna::sugar::VirtualSugarSamplerFromStringList::output_pose_data_list(), protocols::stepwise::monte_carlo::output_to_silent_file(), protocols::rotamer_recovery::RRReporterHuman::report_rotamer_recovery(), core::scoring::saxs::FastSAXSEnergy::setup_for_scoring(), protocols::stepwise::modeler::rna::sugar::VirtualSugarSampler::setup_sugar_conformations(), and protocols::rotamer_recovery::PerNativeRRReporterHuman::show().
void core::pose::tag_into_pose | ( | core::pose::Pose & | pose, |
std::string const & | tag | ||
) |
References core::pose::Pose::data(), and core::pose::datacache::CacheableDataType::JOBDIST_OUTPUT_TAG.
Referenced by protocols::stepwise::modeler::add_to_pose_list(), protocols::stepwise::modeler::rna::sugar::VirtualSugarSamplerFromStringList::apply(), protocols::stepwise::modeler::rna::sugar::VirtualSugarSampler::apply(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Minimizer::apply(), protocols::stepwise::modeler::rna::StepWiseRNA_CombineLongLoopFilterer::convert_silent_file_to_pose_data_list(), protocols::stepwise::setup::get_pdb_and_cleanup(), protocols::stepwise::modeler::align::StepWiseLegacyClustererSilentBased::get_pose_list(), protocols::stepwise::monte_carlo::submotif::SubMotifLibrary::initialize_from_directory(), protocols::stepwise::modeler::rna::sugar::VirtualSugarJustInTimeInstantiator::instantiate_sugar(), protocols::stepwise::modeler::rna::sugar::VirtualSugarJustInTimeInstantiator::instantiate_sugars_recursively(), protocols::features::StructureFeatures::load_tag(), protocols::stepwise::modeler::rna::sugar::modeler_starting_pose_data_list(), protocols::jd2::LazySilentFileJobInputter::pose_from_job(), protocols::jd2::SilentFileJobInputter::pose_from_job(), and protocols::stepwise::modeler::rna::sugar::VirtualSugarSampler::setup_sugar_conformations().
core::Real core::pose::total_energy_from_pose | ( | core::pose::Pose const & | pose | ) |
References core::pose::Pose::energies(), getPoseExtraScore(), and core::scoring::Energies::total_energy().
Referenced by protocols::stepwise::modeler::align::StepWiseClusterer::check_screen_and_kick_out_displaced_model(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSelection::cluster_pose_list(), protocols::stepwise::modeler::align::StepWiseLegacyClusterer::do_some_clustering(), protocols::stepwise::modeler::rna::StepWiseRNA_CombineLongLoopFilterer::do_some_filtering(), protocols::stepwise::modeler::align::StepWiseLegacyClusterer::initialize_parameters_and_input(), protocols::stepwise::modeler::rna::StepWiseRNA_CombineLongLoopFilterer::pass_all_filters(), and sort_pose_by_score().
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Referenced by core::pose::ncbb::add_a3b_hbs_constraint(), core::pose::ncbb::add_hbs_constraint(), core::pose::ncbb::add_oop_constraint(), add_variant_type_to_residue(), addVirtualResAsRoot(), core::pose::carbohydrates::align_virtual_atoms_in_carbohydrate_residue(), core::pose::full_model_info::check_full_model_info_OK(), compare_atom_coordinates(), conf2pdb_chain(), protocols::stepwise::setup::figure_out_dock_domain_map(), core::pose::carbohydrates::find_seqpos_of_saccharides_parent_residue(), get_constraints_from_link_records(), core::pose::carbohydrates::get_glycosidic_bond_residues(), core::pose::carbohydrates::get_glycosidic_torsion(), core::pose::carbohydrates::get_reference_atoms_for_1st_omega(), core::pose::carbohydrates::get_reference_atoms_for_phi(), core::pose::carbohydrates::get_reference_atoms_for_psi(), get_resnum(), get_resnum_list(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change_close_gaps(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change_include_cut(), num_atoms(), num_hbond_acceptors(), num_hbond_donors(), num_heavy_atoms(), parse_resnum(), partition_pose_by_jump(), read_comment_pdb(), read_psipred_ss2_file(), remove_variant_type_from_residue(), renumber_pdbinfo_based_on_conf_chains(), sequence_map_from_pdbinfo(), setup_dof_mask_from_move_map(), protocols::stepwise::setup::setup_fold_trees(), swap_transform(), and transfer_jumps().
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void core::pose::transfer_jumps | ( | const core::pose::Pose & | srcpose, |
core::pose::Pose & | tgtpose | ||
) |
References core::pose::Pose::fold_tree(), core::pose::Pose::jump(), core::kinematics::FoldTree::jump_edge(), core::kinematics::FoldTree::jump_nr(), core::pose::Pose::num_jump(), core::pose::Pose::set_jump(), core::kinematics::Edge::start(), core::kinematics::Edge::stop(), and TR().
Referenced by protocols::loophash::LoopHashSampler::build_structures().
void core::pose::transfer_phi_psi | ( | const core::pose::Pose & | srcpose, |
core::pose::Pose & | tgtpose, | ||
core::Size | ir, | ||
core::Size | jr | ||
) |
References core::chemical::ResidueType::is_protein(), core::pose::Pose::omega(), core::pose::Pose::phi(), core::pose::Pose::psi(), core::pose::Pose::residue_type(), core::pose::Pose::set_omega(), core::pose::Pose::set_phi(), core::pose::Pose::set_psi(), and core::pose::Pose::total_residue().
Referenced by protocols::loophash::LoopHashSampler::build_structures(), protocols::loophash::LoopHashLibrary::get_all(), protocols::loophash::LoopHashLibrary::graft_loop(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change_close_gaps(), protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change_include_cut(), and transfer_phi_psi().
void core::pose::transfer_phi_psi | ( | const core::pose::Pose & | srcpose, |
core::pose::Pose & | tgtpose | ||
) |
References core::pose::Pose::total_residue(), and transfer_phi_psi().