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protocols::pockets::PocketExemplarMultifunc Class Reference

Pocket multifunction class, does objective function of optimization. More...

#include <PocketExemplarMultifunc.hh>

Inheritance diagram for protocols::pockets::PocketExemplarMultifunc:
Inheritance graph

Public Member Functions

 PocketExemplarMultifunc (std::string const input_pdb_name, std::string const resid, core::Real const c_rad, core::Real const rep_weight, utility::vector1< core::Real > &p_min, utility::vector1< core::Real > &p_max)
 ~PocketExemplarMultifunc () override=default
 Destructor. More...
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 &) 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

core::pose::Pose input_pose
< core::conformation::ResidueCOP
protocols::pockets::PocketGrid pg
core::Real cRad
core::Real repW
core::Real optimal
core::Real vdWpen

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

Pocket multifunction class, does objective function of optimization.

Constructor & Destructor Documentation

protocols::pockets::PocketExemplarMultifunc::PocketExemplarMultifunc ( std::string const  input_pdb_name,
std::string const  resid,
core::Real const  c_rad,
core::Real const  rep_weight,
utility::vector1< core::Real > &  p_min,
utility::vector1< core::Real > &  p_max 
protocols::pockets::PocketExemplarMultifunc::~PocketExemplarMultifunc ( )


Member Function Documentation

void protocols::pockets::PocketExemplarMultifunc::dfunc ( core::optimization::Multivec const &  vars,
core::optimization::Multivec dE_dvars 
) const
void protocols::pockets::PocketExemplarMultifunc::dump ( core::optimization::Multivec const &  vars,
core::optimization::Multivec const &   
) const

Error state reached; dump out current pdb.

Useful debugging code that can be re-enabled by changing the boolean variables at the top of this file.

Reimplemented from core::optimization::Multifunc.

core::Real protocols::pockets::PocketExemplarMultifunc::operator() ( core::optimization::Multivec const &  vars) const

Member Data Documentation

core::Real protocols::pockets::PocketExemplarMultifunc::cRad
core::pose::Pose protocols::pockets::PocketExemplarMultifunc::input_pose
core::Real protocols::pockets::PocketExemplarMultifunc::optimal
protocols::pockets::PocketGrid protocols::pockets::PocketExemplarMultifunc::pg
core::Real protocols::pockets::PocketExemplarMultifunc::repW
std::vector< core::conformation::ResidueCOP > protocols::pockets::PocketExemplarMultifunc::residues
core::Real protocols::pockets::PocketExemplarMultifunc::vdWpen

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