core::optimization::Multifunc Class Reference

Multifunction interface class. More...

#include <Multifunc.hh>

Public Types
typedef utility::pointer::ReferenceCount	parent

Public Member Functions
virtual	~Multifunc ()
	Destructor. More...
virtual Real	operator() (Multivec const &phipsi) const =0
virtual void	dfunc (Multivec const &phipsi, Multivec &dE_dphipsi) const =0
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...

Protected Member Functions
	Multifunc ()
	Default constructor. More...
	Multifunc (Multifunc const &)
	Copy constructor. More...
Multifunc const &	operator= (Multifunc const &)
	Copy assignment. More...

Detailed Description

Multifunction interface class.

Member Typedef Documentation

typedef utility::pointer::ReferenceCount core::optimization::Multifunc::parent

Constructor & Destructor Documentation

core::optimization::Multifunc::Multifunc ( )

inlineprotected

Default constructor.

core::optimization::Multifunc::Multifunc ( Multifunc const &  )

inlineprotected

Copy constructor.

virtual core::optimization::Multifunc::~Multifunc ( )

inlinevirtual

Destructor.

Member Function Documentation

virtual bool core::optimization::Multifunc::abort_min ( Multivec const &  ) const

inlinevirtual

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 in core::pack::scmin::SCMinMultifunc, and core::pack::scmin::CartSCMinMultifunc.

Referenced by core::optimization::Minimizer::dfpmin().

virtual void core::optimization::Multifunc::dfunc ( Multivec const &  phipsi, Multivec &  dE_dphipsi  ) const

pure virtual

Implemented in core::pack::scmin::SCMinMultifunc, core::pack::scmin::CartSCMinMultifunc, core::optimization::symmetry::SymAtomTreeMultifunc, core::optimization::AtomTreeMultifunc, and core::optimization::CartesianMultifunc.

Referenced by core::optimization::Minimizer::dfpmin(), core::optimization::Minimizer::dfpmin_armijo(), core::optimization::func_1d::dfunc(), core::optimization::Minimizer::lbfgs(), core::optimization::JJH_Minimizer::run(), and core::optimization::Minimizer::run().

virtual void core::optimization::Multifunc::dump ( Multivec const &  , Multivec const &    ) const

inlinevirtual

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.

Reimplemented in core::pack::scmin::SCMinMultifunc, core::pack::scmin::CartSCMinMultifunc, core::optimization::symmetry::SymAtomTreeMultifunc, core::optimization::AtomTreeMultifunc, and core::optimization::CartesianMultifunc.

virtual Real core::optimization::Multifunc::operator() ( Multivec const &  phipsi ) const

pure virtual

Implemented in core::pack::scmin::SCMinMultifunc, core::pack::scmin::CartSCMinMultifunc, core::optimization::symmetry::SymAtomTreeMultifunc, core::optimization::SingleResidueMultifunc, core::optimization::AtomTreeMultifunc, and core::optimization::CartesianMultifunc.

Multifunc const& core::optimization::Multifunc::operator= ( Multifunc const &  )

inlineprotected

Copy assignment.

---

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

• src/core/optimization/Multifunc.hh