Rosetta Protocols  2014.35
Namespaces | Functions
ligand_functions.hh File Reference
#include <core/conformation/Residue.fwd.hh>
#include <core/scoring/constraints/Constraint.fwd.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/vector1.hh>

Namespaces

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

Functions

core::scoring::constraints::ConstraintOP protocols::ligand_docking::torsion_constraints_from_rotamers (core::Size rsd_no, core::Size chino, utility::vector1< core::conformation::ResidueCOP > const &rsds, core::Real stddev_degrees)
 Produce an ambiguous dihedral restraint for the specified chi angle, assuming that the provided conformations represent (all) energetic minima. More...
 
core::scoring::constraints::ConstraintOP protocols::ligand_docking::torsion_constraints_from_chi_rotamers (core::Size rsd_no, core::Size chino, core::chemical::ResidueType const &rsdtype)
 Produce an ambiguous dihedral restraint for the specified chi angle, assuming that ResidueType.chi_rotamers() lists (all) energetic minima. More...
 
void protocols::ligand_docking::get_ligand_torsion_constraints (core::pose::Pose &pose, core::Size rsd_no, core::Real stddev_degrees, utility::vector1< core::scoring::constraints::ConstraintOP > &csts_out, bool const constrain_all_torsions_equally)
 Produce dihedral restraints for all chi angles in the specified residue, from chi_rotamers() if available, and from the rotamer library otherwise. More...
 
void protocols::ligand_docking::constrain_ligand_torsions (core::pose::Pose &pose, core::Real stddev_degrees, bool constrain_all_torsions_equally=true)
 Call get_ligand_torsion_constraints() for all non-polymer residues and add the resulting constraints to the Pose. More...
 
utility::vector1< core::Sizeprotocols::ligand_docking::get_ligand_seqpos (core::pose::Pose const &pose)
 simple function to scan the pose for all ligand residues More...
 

Detailed Description

Author
Ian W. Davis