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core::optimization::CartesianMultifunc Class Reference

Atom tree multifunction class. More...

#include <CartesianMultifunc.hh>

Inheritance diagram for core::optimization::CartesianMultifunc:
Inheritance graph
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Public Member Functions

 CartesianMultifunc (pose::Pose &pose_in, CartesianMinimizerMap &min_map_in, scoring::ScoreFunction const &scorefxn_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)
 
 ~CartesianMultifunc () 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...
 
CartesianMinimizerMap 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

pose::Posepose_
 non-const since pose_ is modified by calls to operator() More...
 
CartesianMinimizerMapmin_map_
 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::CartesianMultifunc::CartesianMultifunc ( pose::Pose pose_in,
CartesianMinimizerMap min_map_in,
scoring::ScoreFunction const &  scorefxn_in,
bool const  deriv_check_in = false,
bool const  deriv_check_verbose_in = false 
)
core::optimization::CartesianMultifunc::~CartesianMultifunc ( )
overridedefault

Destructor.

Member Function Documentation

void core::optimization::CartesianMultifunc::dfunc ( Multivec const &  vars,
Multivec dE_dvars 
) const
overridevirtual
void core::optimization::CartesianMultifunc::dump ( Multivec const &  vars,
Multivec const &  vars2 
) const
overridevirtual
CartesianMinimizerMap const & core::optimization::CartesianMultifunc::min_map ( ) const
protected

References min_map_.

Real core::optimization::CartesianMultifunc::operator() ( Multivec const &  vars) const
overridevirtual
core::pose::Pose & core::optimization::CartesianMultifunc::pose ( ) const
protected

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

References pose_.

core::scoring::ScoreFunction const & core::optimization::CartesianMultifunc::score_function ( ) const
protected

References score_function_.

void core::optimization::CartesianMultifunc::set_deriv_check_result ( NumericalDerivCheckResultOP  deriv_check_result)

Member Data Documentation

bool core::optimization::CartesianMultifunc::deriv_check_
private

Referenced by dfunc(), and dump().

NumericalDerivCheckResultOP core::optimization::CartesianMultifunc::deriv_check_result_
private

Referenced by dfunc(), and set_deriv_check_result().

bool core::optimization::CartesianMultifunc::deriv_check_verbose_
private

Referenced by dfunc(), and dump().

CartesianMinimizerMap& core::optimization::CartesianMultifunc::min_map_
private

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

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

pose::Pose& core::optimization::CartesianMultifunc::pose_
private

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

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

scoring::ScoreFunction const& core::optimization::CartesianMultifunc::score_function_
private

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