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core::optimization::symmetry::SymAtomTreeMultifunc Class Reference

Atom tree multifunction class. More...

#include <SymAtomTreeMultifunc.hh>

Inheritance diagram for core::optimization::symmetry::SymAtomTreeMultifunc:
Inheritance graph
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Public Member Functions

 SymAtomTreeMultifunc (pose::Pose &pose_in, SymMinimizerMap &symm_min_map, scoring::ScoreFunction const &scorefxn_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)
 
 ~SymAtomTreeMultifunc () override
 Destructor. More...
 
Real operator() (Multivec const &vars) const override
 
void dfunc (Multivec const &vars, Multivec &dE_dvars) const override
 
void dump (Multivec const &vars, Multivec const &vars2) const override
 Error state reached; dump out current pdb. 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...
 

Private Attributes

pose::Posepose_
 non-const since pose_ is modified by calls to operator() More...
 
SymMinimizerMapsymm_min_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_
 

Additional Inherited Members

- Public Types inherited from core::optimization::Multifunc
typedef utility::VirtualBase parent
 
- Protected Member Functions inherited from core::optimization::Multifunc
 Multifunc ()
 Default constructor. More...
 
 Multifunc (Multifunc const &)
 Copy constructor. More...
 
Multifuncoperator= (Multifunc const &)
 Copy assignment. More...
 

Detailed Description

Atom tree multifunction class.

Constructor & Destructor Documentation

core::optimization::symmetry::SymAtomTreeMultifunc::SymAtomTreeMultifunc ( pose::Pose pose_in,
SymMinimizerMap symm_min_map,
scoring::ScoreFunction const &  scorefxn_in,
bool const  deriv_check_in = false,
bool const  deriv_check_verbose_in = false 
)
inline
core::optimization::symmetry::SymAtomTreeMultifunc::~SymAtomTreeMultifunc ( )
inlineoverride

Destructor.

Member Function Documentation

void core::optimization::symmetry::SymAtomTreeMultifunc::dfunc ( Multivec const &  vars,
Multivec dE_dvars 
) const
overridevirtual
void core::optimization::symmetry::SymAtomTreeMultifunc::dump ( Multivec const &  vars,
Multivec const &  vars2 
) const
overridevirtual
Real core::optimization::symmetry::SymAtomTreeMultifunc::operator() ( Multivec const &  vars) const
overridevirtual

Member Data Documentation

bool core::optimization::symmetry::SymAtomTreeMultifunc::deriv_check_
private

Referenced by dfunc(), and dump().

bool core::optimization::symmetry::SymAtomTreeMultifunc::deriv_check_verbose_
private

Referenced by dfunc(), and dump().

pose::Pose& core::optimization::symmetry::SymAtomTreeMultifunc::pose_
private

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

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

scoring::ScoreFunction const& core::optimization::symmetry::SymAtomTreeMultifunc::score_function_
private

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

SymMinimizerMap& core::optimization::symmetry::SymAtomTreeMultifunc::symm_min_map_
private

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

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


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