Bfactor multifunc. More...

#include <VoxelSpacingRefinementMover.hh>

Inheritance diagram for protocols::electron_density::VoxelSpacingMultifunc:

Public Member Functions
	VoxelSpacingMultifunc (core::pose::Pose const &pose)

	~VoxelSpacingMultifunc () override=default

core::Real	operator() (core::optimization::Multivec const &vars) const override

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	getMapSpacingAndOrigin (core::optimization::Multivec &x1, bool aniso)

void	foldInChanges (core::pose::Pose &pose, core::optimization::Multivec &y)

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
ObjexxFCL::FArray3D< core::Real >	rhoC_

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

Bfactor multifunc.

Constructor & Destructor Documentation

◆ VoxelSpacingMultifunc()

protocols::electron_density::VoxelSpacingMultifunc::VoxelSpacingMultifunc ( core::pose::Pose const & pose )

References core::conformation::Residue::aa(), core::chemical::aa_vrt, core::conformation::Residue::atom_type_index(), core::conformation::Residue::atom_type_set(), core::scoring::electron_density::poseCoord::B_, core::scoring::electron_density::ElectronDensity::calcRhoC(), core::scoring::electron_density::poseCoord::elt_, core::scoring::electron_density::getDensityMap(), core::conformation::Residue::nheavyatoms(), core::pose::Pose::pdb_info(), core::pose::Pose::residue(), rhoC_, core::pose::Pose::size(), core::scoring::electron_density::poseCoord::x_, and core::conformation::Residue::xyz().

◆ ~VoxelSpacingMultifunc()

protocols::electron_density::VoxelSpacingMultifunc::~VoxelSpacingMultifunc ( )

overridedefault

Member Function Documentation

◆ dfunc()

void protocols::electron_density::VoxelSpacingMultifunc::dfunc	(	core::optimization::Multivec const &	vars,
		core::optimization::Multivec &	dE_dvars
	)		const

overridevirtual

Implements core::optimization::Multifunc.

References core::scoring::electron_density::ElectronDensity::get(), core::scoring::electron_density::getDensityMap(), core::scoring::electron_density::ElectronDensity::grad(), protocols::mean_field::min(), core::chemical::element::N, and rhoC_.

◆ dump()

void protocols::electron_density::VoxelSpacingMultifunc::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.