xtal_mat02 | R Documentation |
Given the cell parameters, this function returns a matrix for transforming fractional to orthogonal coordinates, corresponding to the second choice in Giacovazzo's book.
xtal_mat02(a, b, c, aa, bb, cc)
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. |
A 3\times
$ matrix M
that transforms a 3\times 1
vector of fractional
coordinates into a 3\times 1
vector of orthogonal coordinates.
# 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
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