scala::MetricTensor Class Reference

Metric tensor (from Clipper with extensions). More...

#include <hkl_datatypes.hh>

List of all members.

Public Member Functions
	MetricTensor ()
	null constructor
	MetricTensor (const ftype &a, const ftype &b, const ftype &c, const ftype &alph, const ftype &beta, const ftype &gamm)
	constructor: takes parameters of normal or inverse cell
	MetricTensor (const std::vector< Dtype > cell)
	constructor from cell dimension vector
	MetricTensor (const Mat33< Dtype > MetricMatrix)
	constructor from matrix
ftype	lengthsq (const Vec3<> &v) const
	apply metric to vector
ftype	lengthsq (const Vec3< int > &v) const
	apply metric to int vector
std::vector< Dtype >	cell () const
	extract cell dimensions (real or reciprocal)
MetricTensor	inverse () const
	invert real <-> reciprocal
Mat33< Dtype >	matrix () const
	return as matrix
String	format () const
	return formatted String representation

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Detailed Description

Metric tensor (from Clipper with extensions).

The metric tensor is used to determine a distance in real or reciprocal space using fraction coordinates or Miller indices. It is symmetrical, so only the upper triangle is stored with the off-diagonal elements doubled.

Note that the metric tensor is independent of the orthogonalisation convention, although the reciprocal metric tensor [M] = [B]T [B] where [B] is a reciprocal orthogonalisation matrix

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Constructor & Destructor Documentation

scala::MetricTensor::MetricTensor

(

)

[inline]

null constructor

Null constructor

scala::MetricTensor::MetricTensor	(	const ftype &	a,
		const ftype &	b,
		const ftype &	c,
		const ftype &	alph,
		const ftype &	beta,
		const ftype &	gamm
	)

constructor: takes parameters of normal or inverse cell

Construct and initialise a metric tensor, given a set of real or reciprocal cell parameters.

Parameters:

	a	Length of a axis in Angstroms or reciprocal Angstroms.
	b	Length of b axis in Angstroms or reciprocal Angstroms.
	c	Length of c axis in Angstroms or reciprocal Angstroms.
	alph	Angle between b and c in degrees.
	beta	Angle between a and c in degrees.
	gamm	Angle between a and b in degrees.

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

• hkl_datatypes.hh
• hkl_datatypes.cpp