protocols::pockets::FingerprintMultifunc Class Reference

Atom tree multifunction class. More...

#include <FingerprintMultifunc.hh>

Inheritance diagram for protocols::pockets::FingerprintMultifunc:

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)
	~FingerprintMultifunc () 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
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
	~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...
virtual void	dump (Multivec const &, Multivec const &) const
	Error state reached – derivative does not match gradient Derived classes have the oportunity to now output and or analyze the two vars assignments vars, vars+delta where the derivatives are incorrect. More...

Private Attributes
NonPlaidFingerprint &	nfp_
PlaidFingerprint &	pfp_
core::Real	missing_pt_
core::Real	steric_
core::Real	extra_pt_
core::Size	nconformers_

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

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
	)

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

inlineoverridedefault

Destructor.

Member Function Documentation

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

overridevirtual

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_, and steric_.

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

overridevirtual

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_, protocols::hybridization::score, and steric_.

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