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Rosetta 3.5
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A class for an algorithm. Given a conformation of the upstream partner, the algorithm is responsible for producing a set of hits. More...
#include <SecondaryMatcherToUpstreamResidue.hh>


Public Types | |
| typedef DownstreamAlgorithm | parent |
| typedef utility::fixedsizearray1< Size, 2 > | Size2 |
| typedef utility::OrderedTuple < Size2 > | Size2Tuple |
| typedef std::pair < SecMatchResiduePairEvaluatorCOP, Size > | Evaluator_MCFI_ID_Pair |
| typedef std::list < Evaluator_MCFI_ID_Pair > | EvaluatorSet |
Public Types inherited from protocols::match::downstream::DownstreamAlgorithm | |
| typedef core::Size | Size |
| typedef core::Vector | Vector |
Public Member Functions | |
| SecondaryMatcherToUpstreamResidue (Size geom_cst_id) | |
| virtual | ~SecondaryMatcherToUpstreamResidue () |
| virtual DownstreamAlgorithmOP | clone () const |
| virtual std::list< Hit > | build_hits_at_all_positions (Matcher &matcher) |
| Main driver function for hit generation. This DownstreamAlgorithm structures it's iteration over the hits from previous rounds as follows: for i = 1:n_build_positions recover_rotamer_coordinates_from_previous_round( hits_for_build_point_i ); initialize rotcoord data for all downstream algorithms with the same geom_cst_id #omp parallel for /// All class access below this point is const and parallelizable for j = 1:n_build_positions /// call this function to start k loop: matcher.upstream_builder[ geom_cst_id() ]->build( j ) for k = 1:n_rotamers_j /// call to start l loop: downstream_algorithm->build( j, k, rotamer_k ) ) for l = 1:n_rotamers_from_build_point_i if ( respair_evaluator_->evaluate_residues( rotamer_k, rotamer_l ) hit_list.append( Hit( j, k, ... )); return hit_list There are two important consequences to this hit-generation layout. More... | |
| virtual void | respond_to_primary_hitlist_change (Matcher &matcher, Size round_just_completed) |
| Prune hits away from the target_geomcst's hit list following a change to the hits for my geom_cst_id(). Pruning hits from the target_geomcst's hit list will trigger a round of peripheral-hitlist-change responses. More... | |
| virtual void | respond_to_peripheral_hitlist_change (Matcher &matcher) |
| Remove my hits if my target_geomcst's hit list has been shortened. This will not trigger a round of peripheral-hitlist-change responses. More... | |
| virtual std::list< Hit > | build (Size const scaffold_build_point_id, Size const upstream_conf_id, core::conformation::Residue const &upstream_residue) const |
| Iterate across the hits from a particular upstream build point i that were generated in a previous round, and see if the geometry of the input upstream_residue has "satisfactory interactions" with the hits from upstream-build-point i; if so, it appends a Hit to the hitlist returned at the end of the method. (Also, see comments for the build_at_all_positions method.) More... | |
| virtual bool | upstream_only () const |
| returns true; this secondary matcher does not describe the location of the downstream partner More... | |
| virtual bool | generates_primary_hits () const |
| This method returns 'false' since this matcher does not describe the coordinates of the downstream partner at all. More... | |
| virtual void | prepare_for_match_enumeration (Matcher const &matcher) |
| Prepare a map between upstream hits of the target-geomcst and a list of Hit const *'s of this geom_cst_id(). This map will be used in the function hits_to_include_with_partial_match. More... | |
| virtual HitPtrListCOP | hits_to_include_with_partial_match (match_dspos1 const &m) const |
| Return the set of hits to be iterated across. More... | |
| virtual Size | n_possible_hits_per_upstream_conformation () const |
| void | set_target_geomcst_id (Size target_geomcst_id) |
| void | add_target_restype (core::chemical::ResidueTypeCOP target_restype) |
| void | add_evaluator_for_target_restype (core::chemical::ResidueTypeCOP target_restype, SecMatchResiduePairEvaluatorCOP evaluator, Size mcfi_id_for_evaluator) |
| void | process_hit (Hit const &hit, core::conformation::Residue const &upstream_conformation) |
| Invoked by SecondaryMatchUpstreamResProcessor; avoids multiple inherritance, while letting the SecondaryMatcherToUpstreamResidue. More... | |
Public Member Functions inherited from protocols::match::downstream::DownstreamAlgorithm | |
| DownstreamAlgorithm (Size geom_cst_id) | |
| DownstreamAlgorithm (DownstreamAlgorithm const &) | |
| DownstreamAlgorithm const & | operator= (DownstreamAlgorithm const &) |
| virtual | ~DownstreamAlgorithm () |
| void | set_bb_grid (BumpGridCOP bbgrid) |
| void | set_active_site_grid (ActiveSiteGridCOP active_site_grid) |
| Size | geom_cst_id () const |
| void | set_dsbuilder (DownstreamBuilderOP dsbuilder) |
| DownstreamBuilderOP | get_dsbuilder () const |
| bool | are_colliding (core::conformation::Residue const &us_res, core::conformation::Residue const &ds_res, utility::vector1< core::id::AtomID > const &ds_atoms, utility::vector1< core::Size > const &catalytic_atoms) const |
Private Member Functions | |
| void | prepare_for_hit_generation (Matcher &matcher) |
| bool | prepare_for_hit_generation_at_target_build_point (Matcher &matcher, upstream::ScaffoldBuildPoint const &target_build_point) |
| void | set_target_rotamer_coords (TargetRotamerCoordsOP target_geomcst_coords) |
| Allow another SecondaryMatcherToUpstreamResidue to set my TargetRotamerCoords object so that we can share this data. More... | |
| void | count_rotamer (core::conformation::Residue const &upstream_conformation) |
| void | store_rotamer_coords (Hit const &hit, core::conformation::Residue const &upstream_conformation) |
| void | reorder_restypes (upstream::UpstreamBuilder const &builder) |
Additional Inherited Members | |
Protected Member Functions inherited from protocols::match::downstream::DownstreamAlgorithm | |
| BumpGrid const & | bbgrid () const |
| bool | active_site_grid_set () const |
| ActiveSiteGrid const & | active_site_grid () const |
| std::list< Hit > | default_build_hits_at_all_positions (Matcher const &matcher) const |
| Non-virtual, const method for generating hits by first iterating across all build points and then invoking upstream_builder->build( build_point_i ) and splicing together the results. This method is invoked by default if the derived class does not override build_hits_at_all_positions. More... | |
A class for an algorithm. Given a conformation of the upstream partner, the algorithm is responsible for producing a set of hits.
Definition at line 60 of file SecondaryMatcherToUpstreamResidue.hh.
| typedef std::pair< SecMatchResiduePairEvaluatorCOP, Size > protocols::match::downstream::SecondaryMatcherToUpstreamResidue::Evaluator_MCFI_ID_Pair |
Definition at line 66 of file SecondaryMatcherToUpstreamResidue.hh.
| typedef std::list< Evaluator_MCFI_ID_Pair > protocols::match::downstream::SecondaryMatcherToUpstreamResidue::EvaluatorSet |
Definition at line 67 of file SecondaryMatcherToUpstreamResidue.hh.
Definition at line 63 of file SecondaryMatcherToUpstreamResidue.hh.
| typedef utility::fixedsizearray1< Size, 2 > protocols::match::downstream::SecondaryMatcherToUpstreamResidue::Size2 |
Definition at line 64 of file SecondaryMatcherToUpstreamResidue.hh.
| typedef utility::OrderedTuple< Size2 > protocols::match::downstream::SecondaryMatcherToUpstreamResidue::Size2Tuple |
Definition at line 65 of file SecondaryMatcherToUpstreamResidue.hh.
| protocols::match::downstream::SecondaryMatcherToUpstreamResidue::SecondaryMatcherToUpstreamResidue | ( | Size | geom_cst_id) |
Definition at line 68 of file SecondaryMatcherToUpstreamResidue.cc.
Referenced by clone().
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Definition at line 80 of file SecondaryMatcherToUpstreamResidue.cc.
| void protocols::match::downstream::SecondaryMatcherToUpstreamResidue::add_evaluator_for_target_restype | ( | core::chemical::ResidueTypeCOP | target_restype, |
| SecMatchResiduePairEvaluatorCOP | evaluator, | ||
| Size | mcfi_id_for_evaluator | ||
| ) |
Definition at line 422 of file SecondaryMatcherToUpstreamResidue.cc.
References respair_evaluators_, target_restype_index_map_, and target_restypes_.
Referenced by protocols::match::Matcher::add_secondary_upstream_match_geometry_for_constraint().
| void protocols::match::downstream::SecondaryMatcherToUpstreamResidue::add_target_restype | ( | core::chemical::ResidueTypeCOP | target_restype) |
Definition at line 413 of file SecondaryMatcherToUpstreamResidue.cc.
References target_restype_index_map_, and target_restypes_.
Referenced by protocols::match::Matcher::add_secondary_upstream_match_geometry_for_constraint().
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Iterate across the hits from a particular upstream build point i that were generated in a previous round, and see if the geometry of the input upstream_residue has "satisfactory interactions" with the hits from upstream-build-point i; if so, it appends a Hit to the hitlist returned at the end of the method. (Also, see comments for the build_at_all_positions method.)
Implements protocols::match::downstream::DownstreamAlgorithm.
Definition at line 281 of file SecondaryMatcherToUpstreamResidue.cc.
References protocols::match::Hit::first(), respair_evaluators_, protocols::match::Hit::second(), smUR_pose_build_resids_, target_geomcst_coords_, and core::conformation::Residue::type().
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Main driver function for hit generation. This DownstreamAlgorithm structures it's iteration over the hits from previous rounds as follows: for i = 1:n_build_positions recover_rotamer_coordinates_from_previous_round( hits_for_build_point_i ); initialize rotcoord data for all downstream algorithms with the same geom_cst_id #omp parallel for /// All class access below this point is const and parallelizable for j = 1:n_build_positions /// call this function to start k loop: matcher.upstream_builder[ geom_cst_id() ]->build( j ) for k = 1:n_rotamers_j /// call to start l loop: downstream_algorithm->build( j, k, rotamer_k ) ) for l = 1:n_rotamers_from_build_point_i if ( respair_evaluator_->evaluate_residues( rotamer_k, rotamer_l ) hit_list.append( Hit( j, k, ... )); return hit_list There are two important consequences to this hit-generation layout.
This DownstreamAlgorithm structures it's iteration over the target hits from previous rounds as follows: for i = 1:n_build_positions recover_rotamer_coordinates_from_previous_round( hits_for_build_point_i ); initialize rotcoord data for all downstream algorithms with the same geom_cst_id #omp parallel for /// All class access below this point is const and parallelizable for j = 1:n_build_positions /// call this function to start k loop: matcher.upstream_builder[ geom_cst_id() ]->build( j ) for k = 1:n_rotamers_j /// call to start l loop: downstream_algorithm->build( j, k, rotamer_k ) ) for l = 1:n_rotamers_from_build_point_i if ( respair_evaluator_->evaluate_residues( rotamer_k, rotamer_l ) hit_list.append( Hit( j, k, ... )); return hit_list There are two important consequences to this hit-generation layout.
Reimplemented from protocols::match::downstream::DownstreamAlgorithm.
Definition at line 113 of file SecondaryMatcherToUpstreamResidue.cc.
References protocols::fldsgn::topology::compare(), core::sequence::end, protocols::match::downstream::DownstreamAlgorithm::geom_cst_id(), protocols::match::Matcher::per_constraint_build_points(), prepare_for_hit_generation(), prepare_for_hit_generation_at_target_build_point(), target_geomcst_id_, protocols::match::downstream::TR(), and protocols::match::Matcher::upstream_builder().
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Implements protocols::match::downstream::DownstreamAlgorithm.
Definition at line 83 of file SecondaryMatcherToUpstreamResidue.cc.
References SecondaryMatcherToUpstreamResidue().
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Definition at line 622 of file SecondaryMatcherToUpstreamResidue.cc.
References last_seen_restype_, last_seen_restype_index_, n_rotamers_per_target_restype_, target_restypes_, and core::conformation::Residue::type().
Referenced by process_hit().
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This method returns 'false' since this matcher does not describe the coordinates of the downstream partner at all.
Implements protocols::match::downstream::DownstreamAlgorithm.
Definition at line 343 of file SecondaryMatcherToUpstreamResidue.cc.
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Return the set of hits to be iterated across.
Implements protocols::match::downstream::DownstreamAlgorithm.
Definition at line 375 of file SecondaryMatcherToUpstreamResidue.cc.
References my_hits_for_target_hit_map_, target_geomcst_id_, and protocols::match::match_dspos1::upstream_hits.
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Implements protocols::match::downstream::DownstreamAlgorithm.
Definition at line 395 of file SecondaryMatcherToUpstreamResidue.cc.
References target_geomcst_coords_.
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Definition at line 450 of file SecondaryMatcherToUpstreamResidue.cc.
References protocols::match::downstream::DownstreamAlgorithm::geom_cst_id(), protocols::match::Matcher::get_pose_build_resids(), protocols::match::Matcher::hits(), n_rotamers_per_target_restype_, protocols::match::Matcher::nonconst_downstream_algorithms(), target_geomcst_coords_, target_geomcst_id_, target_hits_end_, target_hits_for_focused_build_point_begin_, target_hits_for_focused_build_point_end_, protocols::match::downstream::TR(), and protocols::match::Matcher::upstream_builder().
Referenced by build_hits_at_all_positions().
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Definition at line 523 of file SecondaryMatcherToUpstreamResidue.cc.
References count_rotamer_for_lastseen_restype_, count_rotamers_per_target_restype_, protocols::match::downstream::DownstreamAlgorithm::geom_cst_id(), protocols::match::upstream::ScaffoldBuildPoint::index(), last_seen_restype_, last_seen_restype_index_, n_rotamers_per_target_restype_, protocols::match::Matcher::nonconst_downstream_algorithms(), protocols::match::upstream::ScaffoldBuildPoint::original_insertion_point(), target_geomcst_coords_, target_geomcst_id_, target_hits_end_, target_hits_for_focused_build_point_begin_, target_hits_for_focused_build_point_end_, target_restypes_, protocols::match::downstream::TR(), and protocols::match::Matcher::upstream_builder().
Referenced by build_hits_at_all_positions().
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Prepare a map between upstream hits of the target-geomcst and a list of Hit const *'s of this geom_cst_id(). This map will be used in the function hits_to_include_with_partial_match.
Reimplemented from protocols::match::downstream::DownstreamAlgorithm.
Definition at line 353 of file SecondaryMatcherToUpstreamResidue.cc.
References protocols::match::downstream::DownstreamAlgorithm::geom_cst_id(), protocols::match::Matcher::hits(), and my_hits_for_target_hit_map_.
| void protocols::match::downstream::SecondaryMatcherToUpstreamResidue::process_hit | ( | Hit const & | hit, |
| core::conformation::Residue const & | upstream_conformation | ||
| ) |
Invoked by SecondaryMatchUpstreamResProcessor; avoids multiple inherritance, while letting the SecondaryMatcherToUpstreamResidue.
Definition at line 437 of file SecondaryMatcherToUpstreamResidue.cc.
References count_rotamer(), count_rotamers_per_target_restype_, and store_rotamer_coords().
Referenced by protocols::match::downstream::SecondaryMatchUpstreamResProcessor::process_hit().
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Remove my hits if my target_geomcst's hit list has been shortened. This will not trigger a round of peripheral-hitlist-change responses.
Reimplemented from protocols::match::downstream::DownstreamAlgorithm.
Definition at line 221 of file SecondaryMatcherToUpstreamResidue.cc.
References protocols::match::Matcher::erase_hit(), protocols::match::downstream::DownstreamAlgorithm::geom_cst_id(), protocols::match::Matcher::hit_list_begin(), protocols::match::Matcher::hit_list_end(), protocols::match::Matcher::hits(), n_viable_target_hits_since_last_pruning_, target_geomcst_id_, and protocols::match::downstream::TR().
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Prune hits away from the target_geomcst's hit list following a change to the hits for my geom_cst_id(). Pruning hits from the target_geomcst's hit list will trigger a round of peripheral-hitlist-change responses.
Reimplemented from protocols::match::downstream::DownstreamAlgorithm.
Definition at line 169 of file SecondaryMatcherToUpstreamResidue.cc.
References protocols::match::Matcher::erase_hit(), protocols::match::downstream::DownstreamAlgorithm::geom_cst_id(), protocols::match::Matcher::hit_list_begin(), protocols::match::Matcher::hit_list_end(), protocols::match::Matcher::hits(), n_viable_target_hits_since_last_pruning_, target_geomcst_id_, and protocols::match::downstream::TR().
| void protocols::match::downstream::SecondaryMatcherToUpstreamResidue::set_target_geomcst_id | ( | Size | target_geomcst_id) |
Definition at line 407 of file SecondaryMatcherToUpstreamResidue.cc.
References target_geomcst_id_.
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Allow another SecondaryMatcherToUpstreamResidue to set my TargetRotamerCoords object so that we can share this data.
Definition at line 614 of file SecondaryMatcherToUpstreamResidue.cc.
References target_geomcst_coords_.
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Definition at line 640 of file SecondaryMatcherToUpstreamResidue.cc.
References count_rotamer_for_lastseen_restype_, last_seen_restype_, last_seen_restype_index_, n_rotamers_per_target_restype_, target_geomcst_coords_, target_restypes_, and core::conformation::Residue::type().
Referenced by process_hit().
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returns true; this secondary matcher does not describe the location of the downstream partner
Implements protocols::match::downstream::DownstreamAlgorithm.
Definition at line 337 of file SecondaryMatcherToUpstreamResidue.cc.
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Definition at line 239 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by prepare_for_hit_generation_at_target_build_point(), and store_rotamer_coords().
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Definition at line 236 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by prepare_for_hit_generation_at_target_build_point(), and process_hit().
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Definition at line 237 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by count_rotamer(), prepare_for_hit_generation_at_target_build_point(), and store_rotamer_coords().
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Definition at line 238 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by count_rotamer(), prepare_for_hit_generation_at_target_build_point(), and store_rotamer_coords().
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Definition at line 247 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by hits_to_include_with_partial_match(), and prepare_for_match_enumeration().
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Definition at line 244 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by count_rotamer(), prepare_for_hit_generation(), prepare_for_hit_generation_at_target_build_point(), and store_rotamer_coords().
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Definition at line 249 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by respond_to_peripheral_hitlist_change(), and respond_to_primary_hitlist_change().
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Definition at line 232 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by add_evaluator_for_target_restype(), build(), and reorder_restypes().
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Definition at line 223 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by build().
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Definition at line 245 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by build(), n_possible_hits_per_upstream_conformation(), prepare_for_hit_generation(), prepare_for_hit_generation_at_target_build_point(), set_target_rotamer_coords(), and store_rotamer_coords().
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The id for the geom-cst that this SecondaryMatcher is dependent upon; the upstream geometries for residues generated by the target-geometric constraint are examined in the build() method.
Definition at line 228 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by build_hits_at_all_positions(), hits_to_include_with_partial_match(), prepare_for_hit_generation(), prepare_for_hit_generation_at_target_build_point(), respond_to_peripheral_hitlist_change(), respond_to_primary_hitlist_change(), and set_target_geomcst_id().
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Definition at line 242 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by prepare_for_hit_generation(), and prepare_for_hit_generation_at_target_build_point().
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Definition at line 240 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by prepare_for_hit_generation(), and prepare_for_hit_generation_at_target_build_point().
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Definition at line 241 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by prepare_for_hit_generation(), and prepare_for_hit_generation_at_target_build_point().
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Definition at line 230 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by add_evaluator_for_target_restype(), add_target_restype(), and reorder_restypes().
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Definition at line 231 of file SecondaryMatcherToUpstreamResidue.hh.
Referenced by add_evaluator_for_target_restype(), add_target_restype(), count_rotamer(), prepare_for_hit_generation_at_target_build_point(), reorder_restypes(), and store_rotamer_coords().
1.8.4