xtal_mat01: Matrix for cell orthogonalisation (first choice)

Description Usage Arguments Value Examples

View source: R/clattice.R

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

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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

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# 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.