Rosetta 3.4
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src/protocols/ligand_docking/LigandBaseProtocol.hh File Reference
#include <core/types.hh>
#include <core/import_pose/atom_tree_diffs/atom_tree_diff.hh>
#include <core/kinematics/MoveMap.fwd.hh>
#include <core/pack/rotamer_set/UnboundRotamersOperation.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>
#include <core/scoring/constraints/Constraint.fwd.hh>
#include <core/scoring/constraints/Func.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <set>
#include <core/conformation/Residue.fwd.hh>
#include <utility/vector1.hh>
#include <ObjexxFCL/FArray1D.fwd.hh>

Classes

class  protocols::ligand_docking::LigandBaseProtocol
 Shared functionality for protocols that dock ligands. More...

Namespaces

namespace  protocols
 

The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.


namespace  protocols::ligand_docking

Typedefs

typedef
utility::pointer::owning_ptr
< LigandBaseProtocol > 
protocols::ligand_docking::LigandBaseProtocolOP
typedef
utility::pointer::owning_ptr
< LigandBaseProtocol const > 
protocols::ligand_docking::LigandBaseProtocolCOP

Functions

void protocols::ligand_docking::select_best_poses (core::import_pose::atom_tree_diffs::AtomTreeDiff const &atdiff, std::set< std::string > &tags_out)
 Convenience wrapper: selects the best ligand docking results from a silent file and appends their tags to the supplied set.
void protocols::ligand_docking::select_best_poses (core::import_pose::atom_tree_diffs::AtomTreeDiff const &atdiff, core::import_pose::atom_tree_diffs::ScoresPairList &scores_out, core::Real to_keep=0.05)
 Selects the best ligand docking results from a silent file and appends their scores to the supplied list.
void protocols::ligand_docking::select_best_poses (core::import_pose::atom_tree_diffs::ScoresPairList const &scores_in, core::import_pose::atom_tree_diffs::ScoresPairList &scores_out, core::Real to_keep=0.05)
 Trims scores_in based on ligand_is_touching (if present) and then by total_score.
void protocols::ligand_docking::frac_atoms_within (core::conformation::Residue const &rsd1, core::conformation::Residue const &rsd2, utility::vector1< core::Real > const &cutoffs, utility::vector1< core::Real > &fractions_out)
 Without superimposing, automorphically computes the fraction of atoms in these residues that are within the given cutoff(s) of each other.

Detailed Description

Author:
Ian W. Davis
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