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protocols::toolbox::match_enzdes_util::SingleResidueInvrotTarget Class Reference

#include <InvrotTarget.hh>

Inheritance diagram for protocols::toolbox::match_enzdes_util::SingleResidueInvrotTarget:
Inheritance graph
Collaboration diagram for protocols::toolbox::match_enzdes_util::SingleResidueInvrotTarget:
Collaboration graph

Public Member Functions

 SingleResidueInvrotTarget (utility::vector1< core::conformation::ResidueCOP > const &single_res)
 ~SingleResidueInvrotTarget ()
- Public Member Functions inherited from protocols::toolbox::match_enzdes_util::InvrotTarget
 InvrotTarget ()
 ~InvrotTarget ()
core::conformation::ResidueCOP target_res_for_geom_cst (core::Size geom_cst) const
< core::conformation::ResidueCOP
all_target_res () const
core::scoring::constraints::ConstraintCOP generate_constraints (core::pose::Pose const &pose, AllowedSeqposForGeomCstCOP geomcst_seqpos) const
 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
 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...
virtual void collect_all_inverse_rotamers (utility::vector1< InvrotCollectorOP > &invrot_collector) const
 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)
virtual ~InvrotTreeNodeBase ()
InvrotTreeNodeBaseCAP parent_node () const
void set_location_in_parent_node (Size location)
Size location_in_parent_node () const

Private Member Functions

void generate_representative_target_res_for_geom_cst (Size const num_geom_cst)
 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)

Constructor & Destructor Documentation

protocols::toolbox::match_enzdes_util::SingleResidueInvrotTarget::SingleResidueInvrotTarget ( utility::vector1< core::conformation::ResidueCOP > const &  single_res)
protocols::toolbox::match_enzdes_util::SingleResidueInvrotTarget::~SingleResidueInvrotTarget ( )

Member Function Documentation

void protocols::toolbox::match_enzdes_util::SingleResidueInvrotTarget::generate_representative_target_res_for_geom_cst ( Size const  num_geom_cst)

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().

The documentation for this class was generated from the following files: