protocols::pockets::PocketExemplarMultifunc Class Reference

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

#include <PocketExemplarMultifunc.hh>

Inheritance diagram for protocols::pockets::PocketExemplarMultifunc:

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
std::vector < core::conformation::ResidueCOP >	residues
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...
Multifunc &	operator= (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
	)

References protocols::pockets::PocketGrid::getRelaxResidues(), core::import_pose::PDB_file, and core::import_pose::pose_from_file().

protocols::pockets::PocketExemplarMultifunc::~PocketExemplarMultifunc ( )

inlineoverridedefault

Destructor.

Member Function Documentation

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

overridevirtual

Implements core::optimization::Multifunc.

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

overridevirtual

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

overridevirtual

Implements core::optimization::Multifunc.

References protocols::pockets::ComparisonGrid::compareCoverage(), protocols::pockets::ComparisonGrid::mark(), and protocols::hybridization::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< core::conformation::ResidueCOP > protocols::pockets::PocketExemplarMultifunc::residues

private

core::Real protocols::pockets::PocketExemplarMultifunc::vdWpen

private

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

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