protocols::pockets::FingerprintMultifunc Class Reference

Atom tree multifunction class. More...

#include <FingerprintMultifunc.hh>

Public Member Functions
	FingerprintMultifunc (NonPlaidFingerprint &nfp_in, PlaidFingerprint &pfp_in, core::Real const &missing_point_weight, core::Real const &steric_weight, core::Real const &extra_point_weight, core::Size const nconformers)
virtual	~FingerprintMultifunc ()
	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
NonPlaidFingerprint &	nfp_
PlaidFingerprint &	pfp_
core::Real	missing_pt_
core::Real	steric_
core::Real	extra_pt_
core::Size	nconformers_

Detailed Description

Atom tree multifunction class.

Constructor & Destructor Documentation

protocols::pockets::FingerprintMultifunc::FingerprintMultifunc	(	NonPlaidFingerprint &	nfp_in,
		PlaidFingerprint &	pfp_in,
		core::Real const &	missing_point_weight,
		core::Real const &	steric_weight,
		core::Real const &	extra_point_weight,
		core::Size const	nconformers
	)

virtual protocols::pockets::FingerprintMultifunc::~FingerprintMultifunc ( )

inlinevirtual

Destructor.

Member Function Documentation

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

virtual

Implements core::optimization::Multifunc.

References extra_pt_, protocols::pockets::PlaidFingerprint::fp_compare_deriv(), missing_pt_, protocols::pockets::PlaidFingerprint::move_ligand_and_update_rhos_(), nfp_, pfp_, steric_, numeric::xyzVector< class >::x(), numeric::xyzVector< class >::y(), and numeric::xyzVector< class >::z().

void protocols::pockets::FingerprintMultifunc::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::FingerprintMultifunc::operator() ( core::optimization::Multivec const &  vars ) const

virtual

Implements core::optimization::Multifunc.

References extra_pt_, protocols::pockets::PlaidFingerprint::fp_compare(), missing_pt_, protocols::pockets::PlaidFingerprint::move_ligand_and_update_rhos_(), nconformers_, nfp_, pfp_, score, steric_, numeric::xyzVector< class >::x(), numeric::xyzVector< class >::y(), and numeric::xyzVector< class >::z().

Member Data Documentation

core::Real protocols::pockets::FingerprintMultifunc::extra_pt_

private

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

core::Real protocols::pockets::FingerprintMultifunc::missing_pt_

private

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

core::Size protocols::pockets::FingerprintMultifunc::nconformers_

private

Referenced by operator()().

NonPlaidFingerprint& protocols::pockets::FingerprintMultifunc::nfp_

private

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

PlaidFingerprint& protocols::pockets::FingerprintMultifunc::pfp_

private

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

core::Real protocols::pockets::FingerprintMultifunc::steric_

private

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

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

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