Atom tree multifunction class. More...
#include <AtomTreeMultifunc.hh>
Public Member Functions | |
| AtomTreeMultifunc (pose::Pose &pose_in, MinimizerMap &min_map_in, scoring::ScoreFunction const &scorefxn_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false) | |
| ~AtomTreeMultifunc () override | |
| Destructor. More... | |
| Real | operator() (Multivec const &vars) const override |
| void | dfunc (Multivec const &vars, Multivec &dE_dvars) const override |
| void | set_deriv_check_result (NumericalDerivCheckResultOP deriv_check_result) |
| void | dump (Multivec const &vars, Multivec const &vars2) const override |
| Error state reached – derivative does not match gradient. More... | |
 Public Member Functions inherited from core::optimization::Multifunc | |
| ~Multifunc () override=default | |
| Destructor. More... | |
| virtual bool | abort_min (Multivec const &) const |
| Christophe added the following to allow premature end of minimization If you want to abort the minimizer under specific circonstances overload this function and return true if you want to stop, false if you want to continue. FOR THE MOMENT, ONLY IN DFPMIN! More... | |
Protected Member Functions | |
| pose::Pose & | pose () const |
| non-const since pose_ is modified by calls to operator() More... | |
| MinimizerMap const & | min_map () const |
| scoring::ScoreFunction const & | score_function () const |
| Protected Member Functions inherited from core::optimization::Multifunc | |
| Multifunc () | |
| Default constructor. More... | |
| Multifunc (Multifunc const &) | |
| Copy constructor. More... | |
| Multifunc & | operator= (Multifunc const &) |
| Copy assignment. More... | |
Private Attributes | |
| pose::Pose & | pose_ |
| non-const since pose_ is modified by calls to operator() More... | |
| MinimizerMap & | min_map_ |
| non-const since min_map_ is modified by calls to dfunc() More... | |
| scoring::ScoreFunction const & | score_function_ |
| bool | deriv_check_ |
| bool | deriv_check_verbose_ |
| NumericalDerivCheckResultOP | deriv_check_result_ |
Additional Inherited Members | |
| Public Types inherited from core::optimization::Multifunc | |
| typedef utility::VirtualBase | parent |
Detailed Description
Atom tree multifunction class.
Constructor & Destructor Documentation
◆ AtomTreeMultifunc()
| core::optimization::AtomTreeMultifunc::AtomTreeMultifunc | ( | pose::Pose & | pose_in, |
| MinimizerMap & | min_map_in, | ||
| scoring::ScoreFunction const & | scorefxn_in, | ||
| bool const | deriv_check_in = false, |
||
| bool const | deriv_check_verbose_in = false |
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| ) |
◆ ~AtomTreeMultifunc()
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overridedefault |
Destructor.
Member Function Documentation
◆ dfunc()
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overridevirtual |
Implements core::optimization::Multifunc.
References core::optimization::atom_tree_dfunc(), deriv_check_, deriv_check_result_, deriv_check_verbose_, min_map_, core::optimization::numerical_derivative_check(), pose_, and score_function_.
Referenced by dump(), and core::util::getMLweight().
◆ dump()
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overridevirtual |
Error state reached – derivative does not match gradient.
Useful debugging code that can be re-enabled by changing the boolean variables at the top of this function.
Reimplemented from core::optimization::Multifunc.
References core::scoring::hbonds::HBond::acc_atm(), core::scoring::hbonds::HBond::acc_res(), core::scoring::hbonds::HBondSet::allow_hbond(), core::optimization::symmetry::check_hbonds, core::optimization::symmetry::check_rama, core::optimization::symmetry::check_score_components, core::optimization::symmetry::check_score_components_verbose, core::optimization::MinimizerMap::copy_dofs_to_pose(), core::optimization::symmetry::debug_inaccurateG, deriv_check_, deriv_check_verbose_, dfunc(), core::scoring::hbonds::HBond::don_hatm(), core::scoring::hbonds::HBond::don_res(), core::pose::Pose::dump_pdb(), core::pose::Pose::energies(), core::scoring::hbonds::HBond::energy(), core::scoring::hbonds::fill_hbond_set(), core::scoring::hbonds::HBondSet::hbond(), min_map_, core::scoring::n_score_types, core::scoring::hbonds::HBondSet::nhbonds(), pose_, score_function_, core::scoring::EMapVector::show_weighted(), core::id::to_string(), core::scoring::Energies::total_energies(), core::scoring::hbonds::HBond::weight(), core::scoring::ScoreFunction::weights(), and core::io::silent::SilentFileData::write_silent_struct().
◆ min_map()
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protected |
References min_map_.
Referenced by core::optimization::SingleResidueMultifunc::operator()().
◆ operator()()
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overridevirtual |
Implements core::optimization::Multifunc.
Reimplemented in core::optimization::SingleResidueMultifunc.
References core::optimization::MinimizerMap::copy_dofs_to_pose(), min_map_, pose_, protocols::hybridization::score, and score_function_.
◆ pose()
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protected |
non-const since pose_ is modified by calls to operator()
References pose_.
Referenced by core::optimization::SingleResidueMultifunc::operator()().
◆ score_function()
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protected |
References score_function_.
Referenced by core::optimization::SingleResidueMultifunc::operator()().
◆ set_deriv_check_result()
| void core::optimization::AtomTreeMultifunc::set_deriv_check_result | ( | NumericalDerivCheckResultOP | deriv_check_result | ) |
References deriv_check_result_.
Referenced by core::optimization::AtomTreeMinimizer::run().
Member Data Documentation
◆ deriv_check_
◆ deriv_check_result_
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private |
Referenced by dfunc(), and set_deriv_check_result().
◆ deriv_check_verbose_
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private |
◆ min_map_
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private |
non-const since min_map_ is modified by calls to dfunc()
Referenced by dfunc(), dump(), min_map(), and operator()().
◆ pose_
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private |
non-const since pose_ is modified by calls to operator()
Referenced by dfunc(), dump(), operator()(), and pose().
◆ score_function_
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private |
Referenced by dfunc(), dump(), operator()(), and score_function().
The documentation for this class was generated from the following files:
- src/core/optimization/AtomTreeMultifunc.hh
- src/core/optimization/AtomTreeMultifunc.cc
