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Rosetta
2021.16
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Rosetta
2021.16
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#include <MinimizerMapBase.hh>
Public Types | |
| typedef id::AtomID | AtomID |
| typedef id::DOF_ID | DOF_ID |
| typedef id::DOF_Type | DOF_Type |
Public Member Functions | |
| MinimizerMapBase () | |
| default ctor; noop More... | |
| ~MinimizerMapBase () override | |
| dstor More... | |
| virtual void | add_torsion (DOF_ID const &new_torsion, DOF_ID const &parent)=0 |
| Allow the AtomTree to communicate to this class that a particular torsion (or angle or distance – a particular DOF) belongs in the minimization task to inform this class the parent DOF for that torsion. More... | |
| virtual void | add_atom (AtomID const &atom_id, DOF_ID const &dof_id)=0 |
| Allow the AtomTree to inform this class that a particular atom belongs in the derivative calculation for a certain DOF. That certain DOF must have already been included in the minimization process through a prior invocation of the add_torsion method. More... | |
| virtual kinematics::DomainMap const & | domain_map () const =0 |
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default |
default ctor; noop
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overridedefault |
dstor
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pure virtual |
Allow the AtomTree to inform this class that a particular atom belongs in the derivative calculation for a certain DOF. That certain DOF must have already been included in the minimization process through a prior invocation of the add_torsion method.
Implemented in core::optimization::MinimizerMap, core::pack::scmin::SCMinMinimizerMap, core::optimization::symmetry::SymMinimizerMap, core::pack::scmin::AtomTreeSCMinMinimizerMap, and core::pack::scmin::CartSCMinMinimizerMap.
Referenced by core::kinematics::tree::JumpAtom::setup_min_map(), and core::kinematics::tree::BondedAtom::setup_min_map().
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pure virtual |
Allow the AtomTree to communicate to this class that a particular torsion (or angle or distance – a particular DOF) belongs in the minimization task to inform this class the parent DOF for that torsion.
Implemented in core::optimization::MinimizerMap, core::pack::scmin::SCMinMinimizerMap, core::pack::scmin::AtomTreeSCMinMinimizerMap, core::optimization::symmetry::SymMinimizerMap, and core::pack::scmin::CartSCMinMinimizerMap.
Referenced by core::kinematics::tree::JumpAtom::setup_min_map(), and core::kinematics::tree::BondedAtom::setup_min_map().
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pure virtual |
Implemented in core::optimization::MinimizerMap, core::pack::scmin::SCMinMinimizerMap, core::pack::scmin::AtomTreeSCMinMinimizerMap, core::pack::scmin::CartSCMinMinimizerMap, core::optimization::symmetry::SymMinimizerMap, and core::optimization::CartesianMinimizerMap.
Referenced by core::scoring::ScoreFunction::asym_setup_for_minimizing(), core::scoring::create_and_store_atom_tree_minimization_graph_asym(), core::scoring::create_and_store_atom_tree_minimization_graph_symm(), core::scoring::ScoreFunction::reinitialize_minnode_for_residue(), core::scoring::methods::MMLJEnergyInter::setup_for_minimizing(), core::energy_methods::RNA_FullAtomStackingEnergy::setup_for_minimizing(), core::energy_methods::RNA_FA_ElecEnergy::setup_for_minimizing(), core::energy_methods::LK_PolarNonPolarEnergy::setup_for_minimizing(), core::energy_methods::FA_GrpElecEnergy::setup_for_minimizing(), core::scoring::etable::BaseEtableEnergy< Derived >::setup_for_minimizing(), core::scoring::elec::FA_ElecEnergy::setup_for_minimizing(), core::energy_methods::StackElecEnergy::setup_for_minimizing(), core::scoring::ScoreFunction::setup_for_minimizing_for_node(), and core::scoring::ScoreFunction::sym_setup_for_minimizing().
1.8.7