xtal_mat02: Matrix for cell orthogonalisation (second choice)

In cry: Statistics for Structural Crystallography

Matrix for cell orthogonalisation (second choice)

Description

Given the cell parameters, this function returns a matrix for transforming fractional to orthogonal coordinates, corresponding to the second choice in Giacovazzo's book.

Usage

xtal_mat02(a, b, c, aa, bb, cc)

Arguments

a	A real number. One of the unit cell's side lengths, in angstroms.
b	A real number. One of the unit cell's side lengths, in angstroms.
c	A real number. One of the unit cell's side lengths, in angstroms.
aa	A real number. One of the unit cell's angles, in degrees.
bb	A real number. One of the unit cell's angles, in degrees.
cc	A real number. One of the unit cell's angles, in degrees.

Value

A 3\times $ matrix M that transforms a 3\times 1 vector of fractional coordinates into a 3\times 1 vector of orthogonal coordinates.

Examples

# Fractional coordinates
Xf = c(0.1,0.4,0.8)

# Orthorombic unit cell
M = xtal_mat02(10,40,20,90,90,90)

# Cartesian coordinates
Xc = M%*%Xf

cry documentation built on Oct. 10, 2022, 9:06 a.m.