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Rosetta
2021.16
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Rosetta
2021.16
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#include <InvrotTarget.hh>
Public Member Functions | |
| SingleResidueInvrotTarget (utility::vector1< core::conformation::ResidueCOP > const &single_res) | |
| ~SingleResidueInvrotTarget () override | |
 Public Member Functions inherited from protocols::toolbox::match_enzdes_util::InvrotTarget | |
| InvrotTarget () | |
| ~InvrotTarget () override | |
| core::conformation::ResidueCOP | target_res_for_geom_cst (core::Size geom_cst) const |
| std::list < core::conformation::ResidueCOP > | all_target_res () const |
| core::scoring::constraints::ConstraintCOP | generate_constraints (core::pose::Pose const &pose, AllowedSeqposForGeomCstCOP geomcst_seqpos) const override |
| generate constraints against a certain pose More... | |
| bool | initialize_tree_nodes_from_enzcst_io (EnzConstraintIOCOP enzcst_io) |
| can initialize tree nodes according to an enzcst io note that this function presumes that representative_target_res_for_geom_cst_ and all_target_res_ have been set through calling the generate_representative_target_res_for_geom_cst() function as implemented by the child class More... | |
| utility::vector1< std::list < core::conformation::ResidueCOP > > | all_target_residues (InvrotTreeNodeBaseCAP child_node) const override |
| this function traverses up the tree and adds the target residue for every geomcst in the branch toward this node used for clash checking, i.e. in case where the interaction is lig<-geomcst1-<geomcst2-<geomcst3, we don't want geomcst2 rots that clash with the ligand, and we don't wand geomcst3 rots that clash with the ligand or geomcst1 res the child node argument usually represents the node that is asking for the target residues, i.e. the node that's calling this function More... | |
| void | collect_all_inverse_rotamers (utility::vector1< InvrotCollectorOP > &invrot_collector) const override |
| convenience funtion to get all inverse rotamers in the tree puts all the inverse rotamers associated with this node into vector, and should call this function on daughter nodes uses std:vector because the targets will be put into 0th element needs vector of vector bc there can be different definitions of the tree More... | |
| Public Member Functions inherited from protocols::toolbox::match_enzdes_util::InvrotTreeNodeBase | |
| InvrotTreeNodeBase (InvrotTreeNodeBaseCAP parent_node) | |
| ~InvrotTreeNodeBase () override | |
| InvrotTreeNodeBaseCOP | get_self_ptr () const |
| self pointers More... | |
| InvrotTreeNodeBaseOP | get_self_ptr () |
| InvrotTreeNodeBaseCAP | get_self_weak_ptr () const |
| InvrotTreeNodeBaseAP | get_self_weak_ptr () |
| InvrotTreeNodeBaseCAP | parent_node () const |
| void | set_location_in_parent_node (core::Size location) |
| core::Size | location_in_parent_node () const |
Private Member Functions | |
| void | generate_representative_target_res_for_geom_cst (core::Size const num_geom_cst) override |
| this function figures out the coordinates (in Residue format) of the target residue for each geomcst. for a ligand, it's simply that ligand More... | |
Additional Inherited Members | |
| Protected Member Functions inherited from protocols::toolbox::match_enzdes_util::InvrotTarget | |
| void | set_all_target_res (std::list< core::conformation::ResidueCOP > const &all_target_res) |
| void | set_representative_target_res_for_geom_cst (utility::vector1< core::conformation::ResidueCOP > const &representative_res) |
| protocols::toolbox::match_enzdes_util::SingleResidueInvrotTarget::SingleResidueInvrotTarget | ( | utility::vector1< core::conformation::ResidueCOP > const & | single_res | ) |
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overridedefault |
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overrideprivatevirtual |
this function figures out the coordinates (in Residue format) of the target residue for each geomcst. for a ligand, it's simply that ligand
Implements protocols::toolbox::match_enzdes_util::InvrotTarget.
References protocols::toolbox::match_enzdes_util::InvrotTarget::set_representative_target_res_for_geom_cst().
1.8.7