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core::optimization::AtomTreeMultifunc Class Reference

Atom tree multifunction class. More...

#include <AtomTreeMultifunc.hh>

Inheritance diagram for core::optimization::AtomTreeMultifunc:
Inheritance graph

Public Member Functions

 AtomTreeMultifunc (pose::Pose &pose_in, MinimizerMap &min_map_in, scoring::ScoreFunction const &scorefxn_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)
 ~AtomTreeMultifunc () override
 Destructor. More...
Real operator() (Multivec const &vars) const override
void dfunc (Multivec const &vars, Multivec &dE_dvars) const override
void set_deriv_check_result (NumericalDerivCheckResultOP deriv_check_result)
void dump (Multivec const &vars, Multivec const &vars2) const override
 Error state reached – derivative does not match gradient. 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...

Protected Member Functions

pose::Posepose () const
 non-const since pose_ is modified by calls to operator() More...
MinimizerMap const & min_map () const
scoring::ScoreFunction const & score_function () const
- Protected Member Functions inherited from core::optimization::Multifunc
 Multifunc ()
 Default constructor. More...
 Multifunc (Multifunc const &)
 Copy constructor. More...
Multifuncoperator= (Multifunc const &)
 Copy assignment. More...

Private Attributes

 non-const since pose_ is modified by calls to operator() More...
 non-const since min_map_ is modified by calls to dfunc() More...
scoring::ScoreFunction const & score_function_
bool deriv_check_
bool deriv_check_verbose_
NumericalDerivCheckResultOP deriv_check_result_

Additional Inherited Members

- Public Types inherited from core::optimization::Multifunc
typedef utility::VirtualBase parent

Detailed Description

Atom tree multifunction class.

Constructor & Destructor Documentation

core::optimization::AtomTreeMultifunc::AtomTreeMultifunc ( pose::Pose pose_in,
MinimizerMap min_map_in,
scoring::ScoreFunction const &  scorefxn_in,
bool const  deriv_check_in = false,
bool const  deriv_check_verbose_in = false 
core::optimization::AtomTreeMultifunc::~AtomTreeMultifunc ( )


Member Function Documentation

void core::optimization::AtomTreeMultifunc::dfunc ( Multivec const &  vars,
Multivec dE_dvars 
) const
void core::optimization::AtomTreeMultifunc::dump ( Multivec const &  vars,
Multivec const &  vars2 
) const
MinimizerMap const & core::optimization::AtomTreeMultifunc::min_map ( ) const
Real core::optimization::AtomTreeMultifunc::operator() ( Multivec const &  vars) const
core::pose::Pose & core::optimization::AtomTreeMultifunc::pose ( ) const

non-const since pose_ is modified by calls to operator()

References pose_.

Referenced by core::optimization::SingleResidueMultifunc::operator()().

core::scoring::ScoreFunction const & core::optimization::AtomTreeMultifunc::score_function ( ) const
void core::optimization::AtomTreeMultifunc::set_deriv_check_result ( NumericalDerivCheckResultOP  deriv_check_result)

Member Data Documentation

bool core::optimization::AtomTreeMultifunc::deriv_check_

Referenced by dfunc(), and dump().

NumericalDerivCheckResultOP core::optimization::AtomTreeMultifunc::deriv_check_result_

Referenced by dfunc(), and set_deriv_check_result().

bool core::optimization::AtomTreeMultifunc::deriv_check_verbose_

Referenced by dfunc(), and dump().

MinimizerMap& core::optimization::AtomTreeMultifunc::min_map_

non-const since min_map_ is modified by calls to dfunc()

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

pose::Pose& core::optimization::AtomTreeMultifunc::pose_

non-const since pose_ is modified by calls to operator()

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

scoring::ScoreFunction const& core::optimization::AtomTreeMultifunc::score_function_

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