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core::optimization::SingleResidueMultifunc Class Reference

A streamlined AtomTreeMultifunc designed specifically for RTMIN. More...

#include <SingleResidueMultifunc.hh>

Inheritance diagram for core::optimization::SingleResidueMultifunc:
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Public Member Functions

 SingleResidueMultifunc (pose::Pose &pose_in, Size const rsd_id_in, MinimizerMap &min_map_in, scoring::ScoreFunction const &scorefxn_in, utility::graph::GraphCOP packer_neighbor_graph_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)
 
 ~SingleResidueMultifunc () override
 
Real operator() (Multivec const &vars) const override
 
- Public Member Functions inherited from 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)
 
 ~AtomTreeMultifunc () override
 Destructor. More...
 
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...
 

Private Types

typedef AtomTreeMultifunc parent
 

Private Attributes

Size rsd_id_
 
utility::graph::GraphCOP packer_neighbor_graph_
 

Additional Inherited Members

- Public Types inherited from core::optimization::Multifunc
typedef utility::VirtualBase parent
 
- Protected Member Functions inherited from core::optimization::AtomTreeMultifunc
pose::Posepose () 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...
 
Multifuncoperator= (Multifunc const &)
 Copy assignment. More...
 

Detailed Description

A streamlined AtomTreeMultifunc designed specifically for RTMIN.

Evaluates only the energies between the specified residue and the rest of the Pose, assuming the nbr_atoms do not move (as in rotamer trials and repacking). Could probably be sped up further with a customized dfunc(). DFPMIN seems to spend most of its time in func() rather than dfunc(), so there's not as much to gain there anyway.

Member Typedef Documentation

Constructor & Destructor Documentation

core::optimization::SingleResidueMultifunc::SingleResidueMultifunc ( pose::Pose pose_in,
Size const  rsd_id_in,
MinimizerMap min_map_in,
scoring::ScoreFunction const &  scorefxn_in,
utility::graph::GraphCOP  packer_neighbor_graph_in,
bool const  deriv_check_in = false,
bool const  deriv_check_verbose_in = false 
)
core::optimization::SingleResidueMultifunc::~SingleResidueMultifunc ( )
overridedefault

Member Function Documentation

Real core::optimization::SingleResidueMultifunc::operator() ( Multivec const &  vars) const
overridevirtual

Member Data Documentation

utility::graph::GraphCOP core::optimization::SingleResidueMultifunc::packer_neighbor_graph_
private

Referenced by operator()().

Size core::optimization::SingleResidueMultifunc::rsd_id_
private

Referenced by operator()().


The documentation for this class was generated from the following files: