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core::pack::scmin::SCMinMultifunc Class Reference

#include <SCMinMultifunc.hh>

Inheritance diagram for core::pack::scmin::SCMinMultifunc:
Inheritance graph
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Public Types

typedef optimization::Multivec Multivec
 
- Public Types inherited from core::optimization::Multifunc
typedef utility::VirtualBase 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...
 
 ~SCMinMultifunc () override
 
Real operator() (Multivec const &chi) const override
 
void dfunc (Multivec const &chi, Multivec &dE_dchi) const override
 
bool abort_min (Multivec const &) const override
 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...
 
void dump (Multivec const &, Multivec const &) const override
 Error state reached; dump out something corresponding to the var assignment. Default base class implementation: no_op();. More...
 
void scmin_numerical_derivative_check (Multivec const &start_vars, Multivec &dE_dvars) const
 
- Public Member Functions inherited from core::optimization::Multifunc
 ~Multifunc () override=default
 Destructor. More...
 

Private Attributes

pose::Posepose_
 
utility::vector1
< conformation::ResidueCOP >
const & 
bg_residues_
 
scoring::ScoreFunction const & sfxn_
 
scoring::MinimizationGraphg_
 
SCMinMinimizerMapscminmap_
 
scoring::ScoreTypes scoretypes_
 

Additional Inherited Members

- Protected Member Functions inherited from core::optimization::Multifunc
 Multifunc ()
 Default constructor. More...
 
 Multifunc (Multifunc const &)
 Copy constructor. More...
 
Multifuncoperator= (Multifunc const &)
 Copy assignment. More...
 

Member Typedef Documentation

Constructor & Destructor Documentation

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.

core::pack::scmin::SCMinMultifunc::~SCMinMultifunc ( )
overridedefault

Member Function Documentation

bool core::pack::scmin::SCMinMultifunc::abort_min ( Multivec const &  ) const
overridevirtual

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.

void core::pack::scmin::SCMinMultifunc::dfunc ( Multivec const &  chi,
Multivec dE_dchi 
) const
overridevirtual
void core::pack::scmin::SCMinMultifunc::dump ( Multivec const &  ,
Multivec const &   
) const
overridevirtual

Error state reached; dump out something corresponding to the var assignment. Default base class implementation: no_op();.

Reimplemented from core::optimization::Multifunc.

Real core::pack::scmin::SCMinMultifunc::operator() ( Multivec const &  chi) const
overridevirtual
void core::pack::scmin::SCMinMultifunc::scmin_numerical_derivative_check ( Multivec const &  start_vars,
Multivec dE_dvars 
) const

Member Data Documentation

utility::vector1< conformation::ResidueCOP > const& core::pack::scmin::SCMinMultifunc::bg_residues_
private

Referenced by dfunc(), and operator()().

scoring::MinimizationGraph& core::pack::scmin::SCMinMultifunc::g_
private

Referenced by dfunc(), and operator()().

pose::Pose& core::pack::scmin::SCMinMultifunc::pose_
private

Referenced by dfunc(), and operator()().

SCMinMinimizerMap& core::pack::scmin::SCMinMultifunc::scminmap_
private
scoring::ScoreTypes core::pack::scmin::SCMinMultifunc::scoretypes_
private

Referenced by operator()().

scoring::ScoreFunction const& core::pack::scmin::SCMinMultifunc::sfxn_
private

Referenced by dfunc(), and operator()().


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