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protocols::electron_density::BfactorMultifunc Class Reference

Bfactor multifunc. More...

#include <BfactorFittingMover.hh>

Inheritance diagram for protocols::electron_density::BfactorMultifunc:
Inheritance graph
[legend]

Public Member Functions

 BfactorMultifunc (core::pose::Pose &pose_in, core::Real wt_adp, core::Real wt_dens, core::Real rmax, core::Real radius_exp, core::Real scorescale, bool exact, bool verbose, bool deriv_check)
 
 ~BfactorMultifunc () override=default
 
core::Real operator() (core::optimization::Multivec const &vars) const override
 B factor optimization multifunc. More...
 
void dfunc (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const override
 
void dump (core::optimization::Multivec const &x1, core::optimization::Multivec const &x2) const override
 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...
 
void poseBfacts2multivec (core::pose::Pose &pose, core::optimization::Multivec &y) const
 pose with B factors –> multivec More...
 
void multivec2poseBfacts (core::optimization::Multivec const &vars, core::pose::Pose &pose) const
 multivec —> pose B factors 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::Posepose_
 
core::Real scorescale_
 
core::Real wt_adp_
 
core::Real wt_dens_
 
core::Real rmax_
 
core::Real radius_exp_
 
bool exact_
 
bool verbose_
 
bool deriv_check_
 
core::id::AtomID_Map< core::Sizeatom_indices_
 
utility::vector1
< core::id::AtomID
moving_atoms_
 
ObjexxFCL::FArray3D< core::RealrhoC_
 
ObjexxFCL::FArray3D< core::RealrhoMask_
 
core::Real B_EPS
 

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

Bfactor multifunc.

Constructor & Destructor Documentation

protocols::electron_density::BfactorMultifunc::BfactorMultifunc ( core::pose::Pose pose_in,
core::Real  wt_adp,
core::Real  wt_dens,
core::Real  rmax,
core::Real  radius_exp,
core::Real  scorescale,
bool  exact,
bool  verbose,
bool  deriv_check 
)
protocols::electron_density::BfactorMultifunc::~BfactorMultifunc ( )
overridedefault

Member Function Documentation

void protocols::electron_density::BfactorMultifunc::dfunc ( core::optimization::Multivec const &  vars,
core::optimization::Multivec dE_dvars 
) const
overridevirtual
void protocols::electron_density::BfactorMultifunc::dump ( core::optimization::Multivec const &  ,
core::optimization::Multivec const &   
) const
overridevirtual

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.

Reimplemented from core::optimization::Multifunc.

References B_EPS, deriv_check_, dfunc(), and protocols::hybridization::score.

void protocols::electron_density::BfactorMultifunc::multivec2poseBfacts ( core::optimization::Multivec const &  vars,
core::pose::Pose pose 
) const
core::Real protocols::electron_density::BfactorMultifunc::operator() ( core::optimization::Multivec const &  vars) const
overridevirtual
void protocols::electron_density::BfactorMultifunc::poseBfacts2multivec ( core::pose::Pose pose,
core::optimization::Multivec y 
) const

Member Data Documentation

core::id::AtomID_Map< core::Size > protocols::electron_density::BfactorMultifunc::atom_indices_
private

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

core::Real protocols::electron_density::BfactorMultifunc::B_EPS
private
bool protocols::electron_density::BfactorMultifunc::deriv_check_
private

Referenced by dump().

bool protocols::electron_density::BfactorMultifunc::exact_
private

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

utility::vector1< core::id::AtomID > protocols::electron_density::BfactorMultifunc::moving_atoms_
private
core::pose::Pose& protocols::electron_density::BfactorMultifunc::pose_
private

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

core::Real protocols::electron_density::BfactorMultifunc::radius_exp_
private

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

ObjexxFCL::FArray3D< core::Real > protocols::electron_density::BfactorMultifunc::rhoC_
mutableprivate

Referenced by operator()().

ObjexxFCL::FArray3D< core::Real > protocols::electron_density::BfactorMultifunc::rhoMask_
mutableprivate

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

core::Real protocols::electron_density::BfactorMultifunc::rmax_
private

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

core::Real protocols::electron_density::BfactorMultifunc::scorescale_
private

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

bool protocols::electron_density::BfactorMultifunc::verbose_
private

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

core::Real protocols::electron_density::BfactorMultifunc::wt_adp_
private

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

core::Real protocols::electron_density::BfactorMultifunc::wt_dens_
private

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


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