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protocols::pockets::FingerprintMultifunc Class Reference

Atom tree multifunction class. More...

#include <FingerprintMultifunc.hh>

Inheritance diagram for protocols::pockets::FingerprintMultifunc:
Inheritance graph

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

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...
Multifuncoperator= (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 ( )


Member Function Documentation

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

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

Member Data Documentation

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

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

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

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

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

Referenced by operator()().

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

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

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

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

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

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

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