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protocols::nmr::pcs::PCSTensorOptimizer Class Reference

#include <PCSTensorOptimizer.hh>

Inheritance diagram for protocols::nmr::pcs::PCSTensorOptimizer:
Inheritance graph
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Public Types

typedef core::Real Real
 
typedef core::Size Size
 
typedef numeric::xyzVector
< core::Real
Vector
 
typedef
core::scoring::nmr::pcs::PCSSingleSetOP 
PCSSingleSetOP
 
typedef
core::optimization::Multivec 
Multivec
 
- Public Types inherited from core::optimization::Multifunc
typedef utility::VirtualBase parent
 

Public Member Functions

 PCSTensorOptimizer (utility::vector1< PCSSingleSetOP > const &singleset_vec)
 constructor with a vector of PCSSingleSet pointers as argument More...
 
 ~PCSTensorOptimizer () override
 destructor More...
 
Real operator() (Multivec const &tensor_params) const override
 error function used in optimization of the PCS tensor parameter More...
 
void dfunc (Multivec const &tensor_params, Multivec &dPCS_dparams) const override
 gradient function used in optimization of the PCS tensor parameter 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...
 
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...
 

Private Member Functions

 PCSTensorOptimizer ()
 default constructor, should not be called without a valid data object More...
 

Private Attributes

utility::vector1< PCSSingleSetOPsingleset_vec_
 

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

protocols::nmr::pcs::PCSTensorOptimizer::PCSTensorOptimizer ( utility::vector1< PCSSingleSetOP > const &  singleset_vec)

constructor with a vector of PCSSingleSet pointers as argument

protocols::nmr::pcs::PCSTensorOptimizer::~PCSTensorOptimizer ( )
override

destructor

protocols::nmr::pcs::PCSTensorOptimizer::PCSTensorOptimizer ( )
private

default constructor, should not be called without a valid data object

Member Function Documentation

void protocols::nmr::pcs::PCSTensorOptimizer::dfunc ( Multivec const &  tensor_params,
Multivec dPCS_dparams 
) const
overridevirtual

gradient function used in optimization of the PCS tensor parameter

Implements core::optimization::Multifunc.

References core::scoring::nmr::MEAN, protocols::hybridization::r2, and singleset_vec_.

core::Real protocols::nmr::pcs::PCSTensorOptimizer::operator() ( Multivec const &  tensor_params) const
overridevirtual

error function used in optimization of the PCS tensor parameter

Implements core::optimization::Multifunc.

References singleset_vec_, and core::scoring::total_score.

Member Data Documentation

utility::vector1< PCSSingleSetOP > protocols::nmr::pcs::PCSTensorOptimizer::singleset_vec_
private

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


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