Rosetta Protocols  2014.35
Public Member Functions | Private Attributes | List of all members
protocols::electron_density::BfactorMultifunc Class Reference

Bfactor multifunc. More...

#include <BfactorFittingMover.hh>

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)
 
virtual ~BfactorMultifunc ()
 
virtual core::Real operator() (core::optimization::Multivec const &vars) const
 B factor optimization multifunc. More...
 
virtual void dfunc (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const
 
virtual void dump (core::optimization::Multivec const &x1, core::optimization::Multivec const &x2) const
 
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...
 

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_
 
core::Real B_EPS
 

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 
)
virtual protocols::electron_density::BfactorMultifunc::~BfactorMultifunc ( )
inlinevirtual

Member Function Documentation

void protocols::electron_density::BfactorMultifunc::dfunc ( core::optimization::Multivec const &  vars,
core::optimization::Multivec dE_dvars 
) const
virtual
void protocols::electron_density::BfactorMultifunc::dump ( core::optimization::Multivec const &  x1,
core::optimization::Multivec const &  x2 
) const
virtual

Reimplemented from core::optimization::Multifunc.

References deriv_check_, dfunc(), and 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
virtual
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

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

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()().

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: