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Rosetta Core
2014.35
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Namespaces | |
picking_old | |
Classes | |
class | AnnotatedFragData |
FragData that contains additional information. More... | |
class | BaseCacheUnit |
class | BBTorsionAndAnglesSRFD |
class | BBTorsionSRFD |
class | CacheWrapper |
class | ConstantLengthFragSet |
A set of fragments that contains fragments of a constant length read in from a fragment file. More... | |
class | ConstantLengthFragSetIterator_ |
class | ConstFrameIterator |
class | DownJumpSRFD |
class | FragCache |
class | FragData |
class | FragFactory |
class | FragID |
class | FragID_Iterator |
class | FragmentIO |
class | FragmentRmsd |
class | FragSet |
class | FragSetCollection |
class | FragStore |
class | Frame |
Frame couples a list of FragData-instances to a certain alignment frame, i.e., position in sequence space. More... | |
class | FrameIterator |
class | FrameIteratorWorker_ |
class | FrameList |
class | FrameListIterator_ |
class | IndependentBBTorsionSRFD |
A version of BBTorsionSRFD that considers each torsion independently during is_applicable() and apply() calls when passed a MoveMap (vs the all-torsions-must-be-moveable-or-nothing-is behavior in the original BBTorsionSRFD). More... | |
class | JumpingFrame |
JumpingFrame, so far there is nothing special about JumpingFrames. but I think we might want to have additionally information like the start and end residues that belong to a certain jump_nr.! okay: right now I require that the creator of a JumpingFrame sets start to the start-residue of the jump. More... | |
class | MapCacheUnit |
class | NonContinuousFrame |
JumpingFrame is a discontinuous frame i.e, the SRFDs stored in the FragData objects can be applied to residues anywhere a 5 7 9 Frame of a FragData containing three BBTorsionSRFDs would change torsions of 5 7 9 a 5 32 2 Frame of a FragData containing two BBTorsionSRFD and on JumpSRFD would change torsions of 5 and 32 and the RT of jump_nr 2 note that in the latter case the 2 is not coding for a residue number! More... | |
class | OrderedFragSet |
class | OrderedFragSetIterator_ |
class | SecondaryStructure |
tiny helper class that knows the relative fractions of secondary structure L,H,E so far these fractions can be computed from a FragSet other input strategies are conceivable but not implemented, yet: eg. psipred files, a bunch of poses, More... | |
class | SecstructSRFD |
class | SingleResidueFragData |
Base class for SRFD classes. More... | |
class | TorsionInfoSet |
class | UpJumpSRFD |
class | VectorCacheUnit |
Functions | |
void | make_pose_from_sequence_ (std::string sequence, chemical::ResidueTypeSet residue_set, pose::Pose &pose) |
std::ostream & | operator<< (std::ostream &out, FragData const &fr) |
std::ostream & | operator<< (std::ostream &out, FragSet const &cfrags) |
void | make_pose_from_sequence_ (std::string sequence, chemical::ResidueTypeSet const &residue_set, pose::Pose &pose) |
std::ostream & | operator<< (std::ostream &out, Frame const &frame) |
std::ostream & | operator<< (std::ostream &out, FrameList const &frags) |
std::ostream & | operator<< (std::ostream &os, SecondaryStructure const &t) |
output operator More... | |
std::ostream & | operator<< (std::ostream &out, SingleResidueFragData const &srfd) |
std::istream & | operator>> (std::istream &in, SingleResidueFragData &srfd) |
void | retain_top (core::Size k, FragSetOP fragments) |
Removes all but the top <k> fragments from <fragments> More... | |
void | steal_constant_length_frag_set_from_pose (pose::Pose const &pose_in, ConstantLengthFragSet &fragset) |
void | steal_frag_set_from_pose (pose::Pose const &pose_in, FragSet &fragset, core::fragment::FragDataCOP frag_type) |
void | steal_frag_set_from_pose (pose::Pose const &pose_in, Size const begin, Size const end, FragSet &fragset, core::fragment::FragDataCOP frag_type) |
void | steal_frag_set_from_pose (pose::Pose const &pose_in, FragSet &fragset, core::fragment::FragDataCOP frag_type, std::set< core::Size > const &selected_residues) |
void | chop_fragments (core::fragment::FragSet &source, core::fragment::FragSet &dest) |
Function for chopping the X-sized fragments in source into fragments that go into N-sized fragments in dest. Sizes are encoded by the value of max_frag_length() in both source and dest. More... | |
void | compute_per_residue_coverage (core::fragment::FragSet const &_frags, utility::vector1< core::Size > &nr_frags) |
void | flatten_list (FrameList &frames, FragID_List &frag_ids) |
FragSetOP | merge_frags (FragSet const &good_frags, FragSet const &filling, Size min_nr_frags, bool bRandom) |
void | apply_best_scoring_fragdata (pose::Pose &pose, Frame const &frame, scoring::ScoreFunction const &sfxn) |
goes through all frag_data in the frame and puts the best scoring one into the pose, i.e. quenches the frame More... | |
void | dump_frames_as_pdb (pose::Pose const &pose, utility::vector1< FrameOP > const &frames, std::string const filename, core::Size start_frag=1) |
writes FragData in multimodel pdb format start_tag can be used to only write a subset of the contained frag data More... | |
bool | fill_template_frames_from_pdb (pose::Pose const &pose, utility::vector1< FrameOP > const &template_frames, std::string const filename) |
filling a frameset from a multimodel pdb file More... | |
void | read_std_frags_from_cmd (FragSetOP &fragset_large, FragSetOP &fragset_small) |
void | make_simple_fold_tree_from_jump_frame (Frame const &frame, Size total_residue, kinematics::FoldTree &new_fold_tree) |
given a JumpFrame with Up and DownJumpSRFDs as LAST SRFDs this will make a fold-tree compatible with the Frame... this is NOT GOOD for sampling, since it introduces cut-points outside of fragments later for sampling: one could probably write a routine that looks if it can move existing Jumps in Fold-tree to fit the FRAME ... if not it returns failure... More... | |
void | fragment_set_slice (ConstantLengthFragSetOP &fragset, Size const &min_res, Size const &max_res) |
void | fragment_set_slice (core::fragment::ConstantLengthFragSetOP &fragset, utility::vector1< core::Size > const &slice_res) |
void | FindBoundaries (const core::kinematics::FoldTree &tree, core::Size pos, core::Size *left, core::Size *right) |
Finds the fold tree boundaries to the left and right of <pos>. More... | |
core::kinematics::Stub | getxform (numeric::xyzVector< core::Real > m1, numeric::xyzVector< core::Real > m2, numeric::xyzVector< core::Real > m3, numeric::xyzVector< core::Real > f1, numeric::xyzVector< core::Real > f2, numeric::xyzVector< core::Real > f3) |
void | xform_pose (core::pose::Pose &pose, const core::kinematics::Stub &s, core::Size sres, core::Size eres) |
void | make_pose_from_frags (pose::Pose &pose, std::string sequence, utility::vector1< FragDataCOP > frags, bool chains) |
Variables | |
static basic::Tracer | tr ("core.fragment.BBTorsionAndAnglesSRFD") |
static basic::Tracer | tr ("core.fragment") |
static basic::Tracer | tr ("core.fragments.ConstantLengthFragSet") |
static basic::Tracer | tr ("core.io.fragments") |
static basic::Tracer | tr ("core.fragment") |
static basic::Tracer | tr ("core.fragment") |
static basic::Tracer | tr ("core.fragment") |
static basic::Tracer | tr ("core.fragment.JumpSRFD") |
static basic::Tracer | tr ("core.fragments") |
static basic::Tracer | tr ("core.fragment") |
static basic::Tracer | tr ("core.fragment") |
static numeric::random::RandomGenerator | RG (125923489) |
typedef utility::pointer::owning_ptr< AnnotatedFragData const > core::fragment::AnnotatedFragDataCOP |
typedef utility::pointer::owning_ptr< ConstantLengthFragSet const > core::fragment::ConstantLengthFragSetCOP |
typedef utility::pointer::owning_ptr< ConstantLengthFragSet > core::fragment::ConstantLengthFragSetOP |
typedef utility::pointer::owning_ptr< FragSetCollection const > core::fragment::FragSetCollectionCOP |
typedef utility::pointer::access_ptr< IndependentBBTorsionSRFD > core::fragment::IndependentBBTorsionSRFD_AP |
access pointer for IndependentBBTorsionSRFD
typedef utility::pointer::access_ptr< IndependentBBTorsionSRFD const > core::fragment::IndependentBBTorsionSRFD_CAP |
const access pointer for IndependentBBTorsionSRFD
typedef utility::pointer::owning_ptr< IndependentBBTorsionSRFD const > core::fragment::IndependentBBTorsionSRFD_COP |
const owning pointer for IndependentBBTorsionSRFD
typedef utility::pointer::owning_ptr< IndependentBBTorsionSRFD > core::fragment::IndependentBBTorsionSRFD_OP |
owning pointer for IndependentBBTorsionSRFD
typedef utility::pointer::owning_ptr< NonContinuousFrame const > core::fragment::NonContinuousFrameCOP |
typedef std::pair< Size, Size > core::fragment::Range |
typedef utility::pointer::owning_ptr< SecondaryStructure const > core::fragment::SecondaryStructureCOP |
typedef utility::pointer::owning_ptr< SingleResidueFragData const > core::fragment::SingleResidueFragDataCOP |
typedef utility::pointer::owning_ptr< SingleResidueFragData > core::fragment::SingleResidueFragDataOP |
typedef std::pair< id::TorsionType, Size > core::fragment::TorsionInfo |
void core::fragment::apply_best_scoring_fragdata | ( | pose::Pose & | pose, |
Frame const & | frame, | ||
scoring::ScoreFunction const & | sfxn | ||
) |
goes through all frag_data in the frame and puts the best scoring one into the pose, i.e. quenches the frame
References core::fragment::Frame::apply(), and core::fragment::Frame::nr_frags().
void core::fragment::chop_fragments | ( | core::fragment::FragSet & | source, |
core::fragment::FragSet & | dest | ||
) |
Function for chopping the X-sized fragments in source into fragments that go into N-sized fragments in dest. Sizes are encoded by the value of max_frag_length() in both source and dest.
References core::fragment::FragSet::add(), core::fragment::Frame::add_fragment(), core::fragment::FragSet::begin(), core::fragment::FragSet::end(), core::fragment::Frame::end(), core::fragment::Frame::fragment(), core::fragment::FragSet::max_frag_length(), core::fragment::FragSet::max_pos(), core::fragment::Frame::nr_frags(), runtime_assert, and core::fragment::Frame::start().
void core::fragment::compute_per_residue_coverage | ( | core::fragment::FragSet const & | _frags, |
utility::vector1< core::Size > & | nr_frags | ||
) |
References core::fragment::FragSet::begin(), core::fragment::FragSet::end(), core::fragment::FragSet::max_pos(), and runtime_assert.
Referenced by merge_frags().
void core::fragment::dump_frames_as_pdb | ( | pose::Pose const & | pose, |
utility::vector1< FrameOP > const & | frames, | ||
std::string const | filename, | ||
Size const | start_frag | ||
) |
writes FragData in multimodel pdb format start_tag can be used to only write a subset of the contained frag data
References core::io::pdb::dump_pdb_residue(), core::chemical::element::I, and core::pose::Pose::residue().
bool core::fragment::fill_template_frames_from_pdb | ( | pose::Pose const & | pose, |
utility::vector1< FrameOP > const & | template_frames, | ||
std::string const | filename | ||
) |
filling a frameset from a multimodel pdb file
this is a little tricky: this should support functionality for both creating a frameset entirely from
the input pdb (i.e. with no prior information about frag data length or srfds ), but it should also
be possible to pass in non_empty frames such that the information in the pdb will generate FragData
objects that are compatible to the ones already in the passed in frames. hmpf
returns true if no error occured
References core::pose::Pose::copy_segment(), length, core::pose::Pose::pdb_info(), core::import_pose::pose_from_pdb(), start, and utility_exit_with_message.
void core::fragment::FindBoundaries | ( | const core::kinematics::FoldTree & | tree, |
core::Size | pos, | ||
core::Size * | left, | ||
core::Size * | right | ||
) |
Finds the fold tree boundaries to the left and right of <pos>.
References core::kinematics::FoldTree::cutpoint(), core::kinematics::FoldTree::nres(), and core::kinematics::FoldTree::num_cutpoint().
Referenced by make_pose_from_frags().
void core::fragment::flatten_list | ( | FrameList & | frames, |
FragID_List & | frag_ids | ||
) |
References core::fragment::FrameList::flat_size().
Referenced by merge_frags().
void core::fragment::fragment_set_slice | ( | ConstantLengthFragSetOP & | fragset, |
Size const & | min_res, | ||
Size const & | max_res | ||
) |
void core::fragment::fragment_set_slice | ( | core::fragment::ConstantLengthFragSetOP & | fragset, |
utility::vector1< core::Size > const & | slice_res | ||
) |
References frame().
core::kinematics::Stub core::fragment::getxform | ( | numeric::xyzVector< core::Real > | m1, |
numeric::xyzVector< core::Real > | m2, | ||
numeric::xyzVector< core::Real > | m3, | ||
numeric::xyzVector< core::Real > | f1, | ||
numeric::xyzVector< core::Real > | f2, | ||
numeric::xyzVector< core::Real > | f3 | ||
) |
References alignVectorSets(), core::kinematics::Stub::M, s, and core::kinematics::Stub::v.
Referenced by make_pose_from_frags().
void core::fragment::make_pose_from_frags | ( | pose::Pose & | pose, |
std::string | sequence, | ||
utility::vector1< FragDataCOP > | frags, | ||
bool | chains | ||
) |
References core::kinematics::FoldTree::check_fold_tree(), core::pose::Pose::clear(), core::pose::Pose::conformation(), FindBoundaries(), core::pose::Pose::fold_tree(), getxform(), core::conformation::idealize_position(), core::conformation::Conformation::insert_chain_ending(), core::pose::make_pose_from_sequence(), core::pose::Pose::residue(), core::pose::Pose::set_omega(), core::pose::Pose::set_phi(), core::pose::Pose::set_psi(), core::pose::Pose::total_residue(), xform_pose(), and core::conformation::Residue::xyz().
void core::fragment::make_pose_from_sequence_ | ( | std::string | sequence, |
chemical::ResidueTypeSet | residue_set, | ||
pose::Pose & | pose | ||
) |
void core::fragment::make_pose_from_sequence_ | ( | std::string | sequence, |
chemical::ResidueTypeSet const & | residue_set, | ||
pose::Pose & | pose | ||
) |
void core::fragment::make_simple_fold_tree_from_jump_frame | ( | Frame const & | frame, |
Size | total_residue, | ||
kinematics::FoldTree & | new_fold_tree | ||
) |
given a JumpFrame with Up and DownJumpSRFDs as LAST SRFDs this will make a fold-tree compatible with the Frame... this is NOT GOOD for sampling, since it introduces cut-points outside of fragments later for sampling: one could probably write a routine that looks if it can move existing Jumps in Fold-tree to fit the FRAME ... if not it returns failure...
one little assumption: create frames always like this: contigues piece JUMP contig. piec JUMP contig. piece. then good candidates for cutpoints are the last contig.piece residue before a jump
References core::fragment::Frame::fragment(), core::fragment::Frame::length(), core::fragment::Frame::nr_frags(), runtime_assert, core::fragment::Frame::seqpos(), and core::kinematics::FoldTree::tree_from_jumps_and_cuts().
std::ostream & core::fragment::operator<< | ( | std::ostream & | out, |
FrameList const & | frags | ||
) |
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References core::fragment::SingleResidueFragData::show().
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output operator
References core::fragment::SecondaryStructure::show().
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References core::fragment::FragData::show().
std::ostream& core::fragment::operator<< | ( | std::ostream & | out, |
FragSet const & | cfrags | ||
) |
References core::fragment::FragSet::begin(), and core::fragment::FragSet::end().
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References core::fragment::Frame::show().
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void core::fragment::retain_top | ( | core::Size | k, |
FragSetOP | fragments | ||
) |
Removes all but the top <k> fragments from <fragments>
References core::fragment::Frame::add_fragment().
void core::fragment::steal_constant_length_frag_set_from_pose | ( | pose::Pose const & | pose_in, |
ConstantLengthFragSet & | fragset | ||
) |
void core::fragment::steal_frag_set_from_pose | ( | pose::Pose const & | pose_in, |
FragSet & | fragset, | ||
core::fragment::FragDataCOP | frag_type | ||
) |
References core::fragment::FragSet::add(), frame(), runtime_assert, core::pose::set_ss_from_phipsi(), and core::pose::Pose::total_residue().
Referenced by read_std_frags_from_cmd().
void core::fragment::steal_frag_set_from_pose | ( | pose::Pose const & | pose_in, |
Size const | begin, | ||
Size const | end, | ||
FragSet & | fragset, | ||
core::fragment::FragDataCOP | frag_type | ||
) |
References core::fragment::FragSet::add(), frame(), runtime_assert, and core::pose::set_ss_from_phipsi().
void core::fragment::steal_frag_set_from_pose | ( | pose::Pose const & | pose_in, |
FragSet & | fragset, | ||
core::fragment::FragDataCOP | frag_type, | ||
std::set< core::Size > const & | selected_residues | ||
) |
References core::fragment::FragSet::add(), frame(), runtime_assert, and core::pose::set_ss_from_phipsi().
void core::fragment::xform_pose | ( | core::pose::Pose & | pose, |
const core::kinematics::Stub & | s, | ||
core::Size | sres, | ||
core::Size | eres | ||
) |
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Referenced by merge_frags().
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Referenced by core::fragment::FragSet::add(), core::fragment::Frame::align(), core::fragment::DownJumpSRFD::apply(), core::fragment::FragmentIO::clean_frag_cache(), core::fragment::SecondaryStructure::compute_fractions(), core::fragment::FragSet::generate_insert_map(), core::fragment::FragSet::global_offset(), core::fragment::FragSet::insert_fragID_list(), core::fragment::BBTorsionSRFD::is_applicable(), merge_frags(), core::fragment::DownJumpSRFD::read(), core::fragment::FragmentIO::read_data(), core::fragment::FragmentIO::read_frag_data(), core::fragment::SecondaryStructure::read_from_file(), core::fragment::FragmentIO::read_next_frames(), core::fragment::SecondaryStructure::read_psipred_ss2(), read_std_frags_from_cmd(), core::fragment::SecondaryStructure::read_talos_ss(), core::fragment::FragSet::shift_by(), and core::fragment::Frame::steal().
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Referenced by core::fragment::SecstructSRFD::steal().
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