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

#include <PCSTensorOptimizer.hh>

Inheritance diagram for protocols::nmr::pcs::PCSTensorOptimizer:

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< PCSSingleSetOP >	singleset_vec_

Additional Inherited Members
Protected Member Functions inherited from core::optimization::Multifunc
	Multifunc ()
	Default constructor. More...
	Multifunc (Multifunc const &)
	Copy constructor. More...
Multifunc &	operator= (Multifunc const &)
	Copy assignment. More...

Member Typedef Documentation

typedef core::optimization::Multivec protocols::nmr::pcs::PCSTensorOptimizer::Multivec

typedef core::scoring::nmr::pcs::PCSSingleSetOP protocols::nmr::pcs::PCSTensorOptimizer::PCSSingleSetOP

typedef core::Real protocols::nmr::pcs::PCSTensorOptimizer::Real

typedef core::Size protocols::nmr::pcs::PCSTensorOptimizer::Size

typedef numeric::xyzVector<core::Real> protocols::nmr::pcs::PCSTensorOptimizer::Vector

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()().

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

• src/protocols/nmr/pcs/PCSTensorOptimizer.hh
• src/protocols/nmr/pcs/PCSTensorOptimizer.cc