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protocols::scoring::methods::pcs2::TensorsOptimizer Class Reference

#include <TensorsOptimizer.hh>

Inheritance diagram for protocols::scoring::methods::pcs2::TensorsOptimizer:
Inheritance graph
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Public Member Functions

 TensorsOptimizer (PcsDataCenter &pcs_d_c)
 
 ~TensorsOptimizer () override
 
core::Real operator() (core::optimization::Multivec const &vars) const override
 
core::Real func (core::optimization::Multivec const &vars) const
 
void dfunc (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const override
 OptE dfunc. More...
 
bool abort_min (core::optimization::Multivec const &vars) 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 dfunc_exact (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const
 exact derivative (fast) More...
 
void dfunc_numeric (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const
 numeric derivative (slow) More...
 
- Public Member Functions inherited from core::optimization::Multifunc
 ~Multifunc () override=default
 Destructor. More...
 
virtual void dump (Multivec const &, Multivec const &) const
 Error state reached – derivative does not match gradient Derived classes have the oportunity to now output and or analyze the two vars assignments vars, vars+delta where the derivatives are incorrect. More...
 

Public Attributes

PcsDataCenterpcs_d_c_
 

Additional Inherited Members

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

Constructor & Destructor Documentation

protocols::scoring::methods::pcs2::TensorsOptimizer::TensorsOptimizer ( PcsDataCenter pcs_d_c)
protocols::scoring::methods::pcs2::TensorsOptimizer::~TensorsOptimizer ( )
overridedefault

Member Function Documentation

bool protocols::scoring::methods::pcs2::TensorsOptimizer::abort_min ( core::optimization::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.

References protocols::scoring::methods::pcs2::PcsDataCenter::get_n_lanthanides(), and pcs_d_c_.

void protocols::scoring::methods::pcs2::TensorsOptimizer::dfunc ( core::optimization::Multivec const &  vars,
core::optimization::Multivec dE_dvars 
) const
overridevirtual

OptE dfunc.

Implements core::optimization::Multifunc.

References dfunc_exact().

void protocols::scoring::methods::pcs2::TensorsOptimizer::dfunc_exact ( core::optimization::Multivec const &  vars,
core::optimization::Multivec dE_dvars 
) const
void protocols::scoring::methods::pcs2::TensorsOptimizer::dfunc_numeric ( core::optimization::Multivec const &  vars,
core::optimization::Multivec dE_dvars 
) const

numeric derivative (slow)

References func().

core::Real protocols::scoring::methods::pcs2::TensorsOptimizer::func ( core::optimization::Multivec const &  vars) const
core::Real protocols::scoring::methods::pcs2::TensorsOptimizer::operator() ( core::optimization::Multivec const &  vars) const
overridevirtual

Implements core::optimization::Multifunc.

References func().

Member Data Documentation

PcsDataCenter& protocols::scoring::methods::pcs2::TensorsOptimizer::pcs_d_c_

Referenced by abort_min(), dfunc_exact(), and func().


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