 |
Rosetta Core
2014.35
|
|
Rosetta Core
2014.35
|
High-level atom tree minimizer class. More...
#include <SymAtomTreeMinimizer.hh>
Public Types | |
| typedef conformation::symmetry::SymmetricConformation | SymmetricConformation |
| typedef conformation::symmetry::SymmetryInfo | SymmetryInfoOP |
Public Member Functions | |
| SymAtomTreeMinimizer () | |
| virtual Real | run (pose::Pose &pose, kinematics::MoveMap const &move_map, scoring::ScoreFunction const &scorefxn, MinimizerOptions const &options) |
| Override the base class implementation. Non-const. More... | |
 Public Member Functions inherited from core::optimization::AtomTreeMinimizer | |
| AtomTreeMinimizer () | |
| virtual | ~AtomTreeMinimizer () |
| NumericalDerivCheckResultOP | deriv_check_result () const |
| After minimization has concluded, the user may access the deriv-check result, assuming that they have run the AtomTreeMinimizer with deriv_check = true;. More... | |
| void | check_setup (pose::Pose const &pose, kinematics::MoveMap const &move_map, scoring::ScoreFunction const &scorefxn, MinimizerOptions const &options) const |
| Do consistency checks for minimizer setup. More... | |
Static Public Member Functions | |
| static void | make_assymetric_movemap (pose::Pose &pose, kinematics::MoveMap const &move_map_sym, kinematics::MoveMap &move_map_asym) |
| this routine will miss dofs that are set individually as opposed to the set_bb set_jump, etc, instructions More... | |
| static void | make_semisymmetric_movemap (pose::Pose &pose, kinematics::MoveMap const &move_map_sym, kinematics::MoveMap &move_map_semisym) |
High-level atom tree minimizer class.
| typedef conformation::symmetry::SymmetricConformation core::optimization::symmetry::SymAtomTreeMinimizer::SymmetricConformation |
| typedef conformation::symmetry::SymmetryInfo core::optimization::symmetry::SymAtomTreeMinimizer::SymmetryInfoOP |
|
inline |
|
static |
this routine will miss dofs that are set individually as opposed to the set_bb set_jump, etc, instructions
References core::pose::Pose::conformation(), core::conformation::Conformation::dof_id_from_torsion_id(), core::conformation::Conformation::fold_tree(), core::kinematics::MoveMap::get(), core::kinematics::MoveMap::get_bb(), core::kinematics::MoveMap::get_chi(), core::conformation::symmetry::is_symmetric(), core::id::JUMP, core::kinematics::FoldTree::num_jump(), core::kinematics::MoveMap::set(), core::kinematics::MoveMap::set_bb(), core::kinematics::MoveMap::set_chi(), core::conformation::Conformation::size(), and core::conformation::symmetry::SymmetricConformation::Symmetry_Info().
|
static |
References core::pose::Pose::conformation(), core::conformation::Conformation::dof_id_from_torsion_id(), core::conformation::Conformation::fold_tree(), core::kinematics::MoveMap::get(), core::conformation::symmetry::is_symmetric(), core::id::JUMP, core::kinematics::FoldTree::num_jump(), core::kinematics::MoveMap::set(), and core::conformation::symmetry::SymmetricConformation::Symmetry_Info().
|
virtual |
Override the base class implementation. Non-const.
Reimplemented from core::optimization::AtomTreeMinimizer.
References core::pose::Pose::conformation(), core::optimization::MinimizerOptions::deriv_check(), core::optimization::MinimizerOptions::deriv_check_verbose(), core::pose::Pose::energies(), core::chemical::element::F, core::conformation::symmetry::is_symmetric(), core::optimization::MinimizerOptions::nblist_auto_update(), new_sym_min, basic::options::OptionKeys::optimization::new_sym_min, basic::options::option, core::scoring::Energies::reset_nblist(), core::optimization::Minimizer::run(), core::scoring::Energies::set_use_nblist(), core::scoring::ScoreFunction::setup_for_minimizing(), core::conformation::symmetry::SymmetricConformation::Symmetry_Info(), basic::t_debug, and core::optimization::MinimizerOptions::use_nblist().
1.8.7