lattice_stuff: Calculation of useful lattice parameters

In cry: Statistics for Structural Crystallography

Calculation of useful lattice parameters

Description

Calculation of useful lattice parameters

Usage

lattice_stuff(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 named vector of real numbers and length 16. The names are:

• sa. Sine(aa)

• sb. Sine(bb)

• sc. Sine(cc)

• ca. Cosine(aa)

• cb. Cosine(bb)

• cc. Cosine(cc)

• ar. a* (reciprocal cell side length)

• br. b* (reciprocal cell side length)

• cr. c* (reciprocal cell side length)

• sar. Sine of a reciprocal cell angle

• sbr. Sine of a reciprocal cell angle

• scr. Sine of a reciprocal cell angle

• car. Cosine of a reciprocal cell angle

• cbr. Cosine of a reciprocal cell angle

• ccr. Cosine of a reciprocal cell angle

• V. Volume of the unit cell in cubic angstroms

Examples

datadir <- system.file("extdata",package="cry")
fname <- file.path(datadir,"1dei_phases.mtz")
hdr <- readMTZHeader(fname,message=FALSE)
ucell <- hdr$CELL
vtmp <- lattice_stuff(ucell[1],ucell[2],ucell[3],ucell[4],ucell[5],ucell[6])
vtmp[1:3]
vtmp[4:6]
vtmp[7:9]
vtmp[10:12]
vtmp[13:15]
vtmp[16]

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