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protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc Class Reference

Atom tree multifunction class. More...

#include <GriddedAtomTreeMultifunc.hh>

Inheritance diagram for protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc:
Inheritance graph
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Public Member Functions

 GriddedAtomTreeMultifunc (LigandConformer &conf_in, core::pose::Pose &pose_in, GridScorer &scorefxn_in, core::optimization::MinimizerMap &min_map_in, bool debug=false)
 
 ~GriddedAtomTreeMultifunc () override
 
core::Real operator() (core::optimization::Multivec const &vars) const override
 
void dfunc (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const override
 
void dump (core::optimization::Multivec const &vars, core::optimization::Multivec const &vars2) const override
 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...
 
- 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

LigandConformerconf_
 
core::pose::Posepose_
 
GridScorersf_
 
core::optimization::MinimizerMapmin_map_
 
bool debug_
 

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

protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::GriddedAtomTreeMultifunc ( LigandConformer conf_in,
core::pose::Pose pose_in,
GridScorer scorefxn_in,
core::optimization::MinimizerMap min_map_in,
bool  debug = false 
)
protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::~GriddedAtomTreeMultifunc ( )
override

Member Function Documentation

void protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::dfunc ( core::optimization::Multivec const &  vars,
core::optimization::Multivec dE_dvars 
) const
overridevirtual
void protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::dump ( core::optimization::Multivec const &  ,
core::optimization::Multivec const &   
) const
overridevirtual

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 from core::optimization::Multifunc.

core::Real protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::operator() ( core::optimization::Multivec const &  vars) const
overridevirtual

Member Data Documentation

LigandConformer& protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::conf_
private

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

bool protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::debug_
private

Referenced by dfunc().

core::optimization::MinimizerMap& protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::min_map_
private

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

core::pose::Pose& protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::pose_
private

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

GridScorer& protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::sf_
private

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


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