clipper::HKL Class Reference

reflection 'Miller' index More...

#include <coords.h>

Inheritance diagram for clipper::HKL:

List of all members.

Public Member Functions
	HKL ()
	null constructor
	HKL (const Vec3< int > &v)
	constructor: copy/convert
	HKL (const int &h, const int &k, const int &l)
	constructor: from H,K,L
const int &	h () const
	get h
const int &	k () const
	get k
const int &	l () const
	get l
int &	h ()
	set h
int &	k ()
	set k
int &	l ()
	set l
ftype	invresolsq (const Cell &cell) const
	return inverse resolution squared for this reflection in given cell
Coord_reci_frac	coord_reci_frac () const
	return fractional reciprocal coordinate (i.e. non-integer HKL)
Coord_reci_orth	coord_reci_orth (const Cell &cell) const
	orthogonal-fractional reciprocal space coordinate conversion
HKL	transform (const Symop &op) const
	return transformed hkl
HKL	transform (const Isymop &op) const
	return transformed hkl
ftype	sym_phase_shift (const Symop &op) const
	return symmetry phase shift for this HKL under op
String	format () const
	return formatted String representation
Friends
HKL	operator- (const HKL &h1)
HKL	operator+ (const HKL &h1, const HKL &h2)
HKL	operator- (const HKL &h1, const HKL &h2)
HKL	operator* (const int &s, const HKL &h1)
HKL	operator* (const Isymop &op, const HKL &h1)

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Detailed Description

reflection 'Miller' index

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Member Function Documentation

ftype clipper::HKL::invresolsq

(

const Cell &

cell

)

const [inline]

return inverse resolution squared for this reflection in given cell

Note:

Normally you would get a value through clipper::HKL_info, unless you specifically want a value for a different cell.

References clipper::Metric_tensor::lengthsq(), and clipper::Cell::metric_reci().

Referenced by clipper::BasisFn_spline::f(), clipper::BasisFn_linear::f(), clipper::BasisFn_binner::f(), clipper::BasisFn_expcubic::fderiv(), clipper::BasisFn_log_gaussian::fderiv(), clipper::BasisFn_gaussian::fderiv(), clipper::BasisFn_spline::fderiv(), clipper::BasisFn_linear::fderiv(), clipper::BasisFn_binner::fderiv(), clipper::HKL_info::generate_hkl_list(), clipper::Resolution_ordinal::init(), clipper::HKL_data_base::invresolsq(), clipper::Test_core::operator()(), clipper::HKL_sampling::resolution(), and clipper::HKL_info::update_hkl_list().

Coord_reci_frac clipper::HKL::coord_reci_frac

(

)

const [inline]

return fractional reciprocal coordinate (i.e. non-integer HKL)

Returns:

The non-integer coordinate.

Referenced by coord_reci_orth().

Coord_reci_orth clipper::HKL::coord_reci_orth

(

const Cell &

cell

)

const [inline]

orthogonal-fractional reciprocal space coordinate conversion

Parameters:

cell	The cell concerned

Returns:

The transformed coordinate.

References coord_reci_frac(), and clipper::Coord_reci_frac::coord_reci_orth().

Referenced by clipper::BasisFn_log_aniso_gaussian::fderiv(), clipper::BasisFn_aniso_gaussian::fderiv(), and clipper::datatypes::Compute_scale_u_aniso< T >::operator()().

HKL clipper::HKL::transform

(

const Symop &

op

)

const [inline]

return transformed hkl

Requires integer->ftype->integer transformation.

Parameters:

op	The symmetry operator

Returns:

The transformed coordinate

References clipper::Coord_reci_frac::hkl(), and clipper::Coord_reci_frac::transform().

Referenced by clipper::Xmap< T >::fft_from(), clipper::HKL_info::find_sym(), clipper::HKL_class::HKL_class(), clipper::Test_core::operator()(), clipper::HKL_info::HKL_reference_coord::set_hkl(), and clipper::FFTmap::set_recip_data().

HKL clipper::HKL::transform

(

const Isymop &

op

)

const [inline]

return transformed hkl

Optimal version.

Parameters:

op	The symmetry operator

Returns:

The transformed coordinate

ftype clipper::HKL::sym_phase_shift

(

const Symop &

op

)

const [inline]

return symmetry phase shift for this HKL under op

Get the symmetry phase shift incurred when transforming a reflection by this operator.

Parameters:

hkl	The reflection HKL to transform.

Returns:

The phase shift.

References clipper::RTop< T >::trn(), and clipper::Util::twopi().

Referenced by clipper::Xmap< T >::fft_from(), clipper::HKL_data< T >::get_data(), clipper::HKL_class::HKL_class(), clipper::HKL_data< T >::operator[](), clipper::HKL_data< T >::set_data(), and clipper::FFTmap::set_recip_data().

String clipper::HKL::format

(

)

const

return formatted String representation

Returns:

The formatted text string

Reimplemented from clipper::Vec3< int >.

References h(), k(), and l().

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

• coords.h
• coords.cpp