protocols::electron_density::DensitySymmInfo Class Reference

scale density map intensities to match a pose's More...

#include <DensitySymmInfo.hh>

Public Member Functions
	DensitySymmInfo ()
	DensitySymmInfo (std::string tag)
void	detect_axes (core::scoring::electron_density::ElectronDensity const &e)
void	mask_asu (ObjexxFCL::FArray3D< core::Real > &vol, core::scoring::electron_density::ElectronDensity const &e, core::Real value)
core::Real	min_symm_dist2 (numeric::xyzVector< core::Real > const &X, numeric::xyzVector< core::Real > const &Y) const
bool	enabled () const

Private Member Functions
void	autocorrelate (core::scoring::electron_density::ElectronDensity const &e, core::Real angle, numeric::xyzVector< core::Real > const &axis, numeric::xyzVector< core::Real > &symm_center, core::Real &autocorrelation)
numeric::xyzVector< core::Real >	resolve_symm_axes (numeric::xyzVector< core::Real > const &c1, numeric::xyzVector< core::Real > const &a1, numeric::xyzVector< core::Real > const &c2, numeric::xyzVector< core::Real > const &a2, core::Real &error)

Private Attributes
char	type
core::Size	count_primary
numeric::xyzVector< core::Real >	symm_center_
numeric::xyzVector< core::Real >	axis_primary
numeric::xyzVector< core::Real >	axis_secondary

Detailed Description

scale density map intensities to match a pose's

Constructor & Destructor Documentation

protocols::electron_density::DensitySymmInfo::DensitySymmInfo ( )

inline

protocols::electron_density::DensitySymmInfo::DensitySymmInfo ( std::string  tag )

inline

References count_primary, and type.

Member Function Documentation

void protocols::electron_density::DensitySymmInfo::autocorrelate ( core::scoring::electron_density::ElectronDensity const &  e, core::Real  angle, numeric::xyzVector< core::Real > const &  axis, numeric::xyzVector< core::Real > &  symm_center, core::Real &  autocorrelation  )

private

References core::scoring::electron_density::ElectronDensity::get_c2f(), core::scoring::electron_density::ElectronDensity::get_data(), core::scoring::electron_density::ElectronDensity::get_f2c(), core::scoring::electron_density::ElectronDensity::idx2cart(), core::scoring::electron_density::interp_dspline(), core::scoring::electron_density::interp_spline(), rot(), core::scoring::electron_density::ElectronDensity::set_data(), core::scoring::electron_density::spline_coeffs(), protocols::electron_density::TR(), and core::scoring::electron_density::ElectronDensity::writeMRC().

Referenced by detect_axes().

void protocols::electron_density::DensitySymmInfo::detect_axes

(

core::scoring::electron_density::ElectronDensity const &

e

)

References autocorrelate(), axis_primary, axis_secondary, count_primary, resolve_symm_axes(), symm_center_, protocols::electron_density::TR(), and type.

bool protocols::electron_density::DensitySymmInfo::enabled ( ) const

inline

References count_primary.

Referenced by min_symm_dist2(), and protocols::electron_density::DockIntoDensityMover::select_points().

void protocols::electron_density::DensitySymmInfo::mask_asu	(	ObjexxFCL::FArray3D< core::Real > &	vol,
		core::scoring::electron_density::ElectronDensity const &	e,
		core::Real	value
	)

References axis_primary, axis_secondary, core::scoring::electron_density::ElectronDensity::cart2idx(), count_primary, core::scoring::electron_density::ElectronDensity::get_f2c(), symm_center_, type, protocols::comparative_modeling::features::X, and core::chemical::element::Y.

Referenced by protocols::electron_density::DockIntoDensityMover::select_points().

core::Real protocols::electron_density::DensitySymmInfo::min_symm_dist2	(	numeric::xyzVector< core::Real > const &	X,
		numeric::xyzVector< core::Real > const &	Y
	)		const

References axis_primary, axis_secondary, count_primary, enabled(), protocols::mean_field::min(), symm_center_, type, and core::chemical::element::Y.

Referenced by protocols::electron_density::get_rms(), and protocols::electron_density::DockIntoDensityMover::select_points().

numeric::xyzVector< core::Real > protocols::electron_density::DensitySymmInfo::resolve_symm_axes ( numeric::xyzVector< core::Real > const &  c1, numeric::xyzVector< core::Real > const &  a1, numeric::xyzVector< core::Real > const &  c2, numeric::xyzVector< core::Real > const &  a2, core::Real &  error  )

private

References protocols::cryst::denom().

Referenced by detect_axes().

Member Data Documentation

numeric::xyzVector< core::Real > protocols::electron_density::DensitySymmInfo::axis_primary

private

Referenced by detect_axes(), mask_asu(), and min_symm_dist2().

numeric::xyzVector< core::Real > protocols::electron_density::DensitySymmInfo::axis_secondary

private

Referenced by detect_axes(), mask_asu(), and min_symm_dist2().

core::Size protocols::electron_density::DensitySymmInfo::count_primary

private

Referenced by DensitySymmInfo(), detect_axes(), enabled(), mask_asu(), and min_symm_dist2().

numeric::xyzVector< core::Real > protocols::electron_density::DensitySymmInfo::symm_center_

private

Referenced by detect_axes(), mask_asu(), and min_symm_dist2().

char protocols::electron_density::DensitySymmInfo::type

private

Referenced by DensitySymmInfo(), detect_axes(), mask_asu(), and min_symm_dist2().

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

• src/protocols/electron_density/DensitySymmInfo.hh
• src/protocols/electron_density/DensitySymmInfo.cc