# xtal_mat01: Matrix for cell orthogonalisation (first choice) In cry: Statistics for Structural Crystallography

## Description

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

## Usage

 1 xtal_mat01(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

 1 2 3 4 5 6 7 8 # Fractional coordinates Xf = c(0.1,0.4,0.8) # Orthorombic unit cell M = xtal_mat01(10,40,20,90,90,90) # Cartesian coordinates Xc = M%*%Xf 

cry documentation built on May 3, 2021, 9:06 a.m.