Rosetta Protocols  2014.35
Public Member Functions | Private Attributes | List of all members
protocols::pockets::PocketExemplarMultifunc Class Reference

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

#include <PocketExemplarMultifunc.hh>

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)
 
virtual ~PocketExemplarMultifunc ()
 Destructor. More...
 
virtual core::Real operator() (core::optimization::Multivec const &vars) const
 
virtual void dfunc (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const
 
virtual void dump (core::optimization::Multivec const &vars) const
 Error state reached; dump out current pdb. More...
 
- Public Member Functions inherited from core::optimization::Multifunc
virtual void dump (Multivec const &, Multivec const &) const
 

Private Attributes

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

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 ( )
virtual

Destructor.

Member Function Documentation

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

Implements core::optimization::Multifunc.

References exit.

void protocols::pockets::PocketExemplarMultifunc::dump ( core::optimization::Multivec const &  vars) const
virtual

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.

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

Member Data Documentation

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

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