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core::optimization::SingleResidueMultifunc Class Reference

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

#include <SingleResidueMultifunc.hh>

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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, graph::GraphCOP packer_neighbor_graph_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)
 
virtual ~SingleResidueMultifunc ()
 
virtual Real operator() (Multivec const &vars) const
 
- 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)
 
virtual ~AtomTreeMultifunc ()
 Destructor. More...
 
virtual void dfunc (Multivec const &vars, Multivec &dE_dvars) const
 
void set_deriv_check_result (NumericalDerivCheckResultOP deriv_check_result)
 
virtual void dump (Multivec const &vars, Multivec const &vars2) const
 Error state reached – derivative does not match gradient. More...
 
- Public Member Functions inherited from core::optimization::Multifunc
virtual ~Multifunc ()
 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_
 
graph::GraphCOP packer_neighbor_graph_
 

Additional Inherited Members

- Public Types inherited from core::optimization::Multifunc
typedef
utility::pointer::ReferenceCount 
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
 

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,
graph::GraphCOP  packer_neighbor_graph_in,
bool const  deriv_check_in = false,
bool const  deriv_check_verbose_in = false 
)
core::optimization::SingleResidueMultifunc::~SingleResidueMultifunc ( )
virtual

Member Function Documentation

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

Member Data Documentation

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: