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Rosetta 3.5
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Rosetta 3.5
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#include <SCMinMultifunc.hh>
Public Types | |
| typedef optimization::Multivec | Multivec |
 Public Types inherited from core::optimization::Multifunc | |
| typedef utility::pointer::ReferenceCount | parent |
Public Member Functions | |
| SCMinMultifunc (pose::Pose &p, utility::vector1< conformation::ResidueCOP > const &bg_residues, scoring::ScoreFunction const &sfxn, scoring::MinimizationGraph &mingraph, SCMinMinimizerMap &scminmap) | |
| Constructor. The pose is only modified during setup-for-scoring calls. Its residue objects are untouched (though they are accessed). The SCMinMultifunc modifies the residues that are contained in the SCMinMinimizerMap's AtomTreeCollection. The minmap also describes which degrees of freedom are free. The minimization graph should have already been setup so that its edges connect all neighboring residues which will be involved in the minimization: any residue that's being minimized must have all of its neighbors represented by edges in the graph. Active edges and nodes must already have had "setup_for_minimizing_for_{residue/residue_pair}" invoked: basically, the SCMinMultifunc is absolved of all responsibility for setting up. More... | |
| virtual | ~SCMinMultifunc () |
| virtual Real | operator() (Multivec const &chi) const |
| virtual void | dfunc (Multivec const &chi, Multivec &dE_dchi) const |
| 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... | |
| virtual void | dump (Multivec const &, Multivec const &) const |
| Error state reached; dump out something corresponding to the var assignment. Default base class implementation: no_op();. More... | |
| Public Member Functions inherited from core::optimization::Multifunc | |
| virtual | ~Multifunc () |
| Destructor. More... | |
Private Attributes | |
| pose::Pose & | pose_ |
| utility::vector1 < conformation::ResidueCOP > const & | bg_residues_ |
| scoring::ScoreFunction const & | sfxn_ |
| scoring::MinimizationGraph & | g_ |
| SCMinMinimizerMap & | scminmap_ |
| scoring::ScoreTypes | scoretypes_ |
Additional Inherited Members | |
| Protected Member Functions inherited from core::optimization::Multifunc | |
| Multifunc () | |
| Default constructor. More... | |
| Multifunc (Multifunc const &) | |
| Copy constructor. More... | |
| Multifunc const & | operator= (Multifunc const &) |
| Copy assignment. More... | |
Definition at line 45 of file SCMinMultifunc.hh.
Definition at line 48 of file SCMinMultifunc.hh.
| core::pack::scmin::SCMinMultifunc::SCMinMultifunc | ( | pose::Pose & | p, |
| utility::vector1< conformation::ResidueCOP > const & | bg_residues, | ||
| scoring::ScoreFunction const & | sfxn, | ||
| scoring::MinimizationGraph & | mingraph, | ||
| SCMinMinimizerMap & | scminmap | ||
| ) |
Constructor. The pose is only modified during setup-for-scoring calls. Its residue objects are untouched (though they are accessed). The SCMinMultifunc modifies the residues that are contained in the SCMinMinimizerMap's AtomTreeCollection. The minmap also describes which degrees of freedom are free. The minimization graph should have already been setup so that its edges connect all neighboring residues which will be involved in the minimization: any residue that's being minimized must have all of its neighbors represented by edges in the graph. Active edges and nodes must already have had "setup_for_minimizing_for_{residue/residue_pair}" invoked: basically, the SCMinMultifunc is absolved of all responsibility for setting up.
Definition at line 47 of file SCMinMultifunc.cc.
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Definition at line 62 of file SCMinMultifunc.cc.
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!
Reimplemented from core::optimization::Multifunc.
Definition at line 232 of file SCMinMultifunc.cc.
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Implements core::optimization::Multifunc.
Definition at line 131 of file SCMinMultifunc.cc.
References core::pack::scmin::SCMinMinimizerMap::active_residue(), core::pack::scmin::SCMinMinimizerMap::assign_dofs_to_mobile_residues(), core::pack::scmin::SCMinMinimizerMap::atom(), core::pack::scmin::SCMinMinimizerMap::atom_derivatives(), bg_residues_, core::pack::scmin::SCMinMinimizerMap::dm(), core::pack::scmin::SCMinMinimizerMap::dof_node(), core::graph::Node::edge_list_begin(), core::graph::Node::edge_list_end(), core::scoring::eval_atom_derivatives_for_minedge(), core::scoring::eval_atom_derivatives_for_minnode(), core::scoring::eval_dof_deriv_for_minnode(), core::optimization::DOF_Node::F1(), g_, core::scoring::MinimizationGraph::get_minimization_node(), core::graph::Graph::get_node(), core::pack::scmin::SCMinMinimizerMap::link_torsion_vectors(), core::pack::scmin::SCMinMinimizerMap::n_dof_nodes(), core::pack::scmin::SCMinMinimizerMap::nactive_residues(), core::id::PHI, pose_, core::pack::scmin::SCMinMinimizerMap::residue(), scminmap_, core::scoring::MinimizationNode::setup_for_derivatives(), core::scoring::MinimizationEdge::setup_for_derivatives(), sfxn_, core::pack::scmin::SCMinMinimizerMap::tor_for_dof(), core::optimization::torsional_derivative_from_cartesian_derivatives(), core::scoring::ScoreFunction::weights(), and core::pack::scmin::SCMinMinimizerMap::zero_atom_derivative_vectors().
Error state reached; dump out something corresponding to the var assignment. Default base class implementation: no_op();.
Reimplemented from core::optimization::Multifunc.
Definition at line 238 of file SCMinMultifunc.cc.
Implements core::optimization::Multifunc.
Definition at line 65 of file SCMinMultifunc.cc.
References core::pack::scmin::SCMinMinimizerMap::active_residue(), core::pack::scmin::SCMinMinimizerMap::assign_dofs_to_mobile_residues(), bg_residues_, core::graph::Node::const_edge_list_begin(), core::graph::Node::const_edge_list_end(), core::pack::scmin::SCMinMinimizerMap::dm(), core::scoring::EMapVector::dot(), core::graph::Node::edge_list_begin(), core::graph::Node::edge_list_end(), core::scoring::eval_res_onebody_energies_for_minnode(), core::scoring::eval_res_pair_energy_for_minedge(), g_, core::scoring::MinimizationGraph::get_minimization_node(), core::graph::Graph::get_node(), core::pack::scmin::SCMinMinimizerMap::nactive_residues(), pose_, core::pack::scmin::SCMinMinimizerMap::residue(), scminmap_, scoretypes_, core::scoring::MinimizationNode::setup_for_scoring(), core::scoring::MinimizationEdge::setup_for_scoring(), sfxn_, and core::scoring::ScoreFunction::weights().
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Definition at line 103 of file SCMinMultifunc.hh.
Referenced by dfunc(), and operator()().
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Definition at line 105 of file SCMinMultifunc.hh.
Referenced by dfunc(), and operator()().
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Definition at line 102 of file SCMinMultifunc.hh.
Referenced by dfunc(), and operator()().
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Definition at line 106 of file SCMinMultifunc.hh.
Referenced by dfunc(), and operator()().
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Definition at line 109 of file SCMinMultifunc.hh.
Referenced by operator()().
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Definition at line 104 of file SCMinMultifunc.hh.
Referenced by dfunc(), and operator()().
1.8.4