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
	)

References protocols::pockets::PocketGrid::getRelaxResidues(), option, core::import_pose::pose_from_pdb(), and residues.

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

Implements core::optimization::Multifunc.

References protocols::pockets::ComparisonGrid::compareCoverage(), protocols::pockets::ComparisonGrid::mark(), and score.

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:

• src/protocols/pockets/PocketExemplarMultifunc.hh
• src/protocols/pockets/PocketExemplarMultifunc.cc