hkl_to_reso: Calculates resolution, given the Miller indices

In cry: Statistics for Structural Crystallography

Calculates resolution, given the Miller indices

Description

Calculates resolution, given the Miller indices

Usage

hkl_to_reso(h, k, l, a, b, c, aa, bb, cc)

Arguments

h	An integer, A Miller index.
k	An integer, A Miller index.
l	An integer, A Miller index.
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 positive, real number. The resolution associated with (h,k,l), in angstroms.

Examples

datadir <- system.file("extdata",package="cry")
fname <- file.path(datadir,"1dei_phases.mtz")
hdr <- readMTZHeader(fname,message=FALSE)
ucell <- hdr$CELL
reso1 <- hkl_to_reso(1,0,0,ucell[1],ucell[2],ucell[3],ucell[4],ucell[5],ucell[6])
print(reso1)  # Low resolution
reso2 <- hkl_to_reso(20,20,20,ucell[1],ucell[2],ucell[3],ucell[4],ucell[5],ucell[6])
reso2  # High resolution

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