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| 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...
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| 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...
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| 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...
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| 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...
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| utility::vector1< core::Size > | protocols::ligand_docking::get_ligand_seqpos (core::pose::Pose const &pose) |
| | simple function to scan the pose for all ligand residues More...
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