generate_miller: Generate Miller indices

In cry: Statistics for Structural Crystallography

Generate Miller indices

Description

Function to create a data frame with complete set of Miller indices, up to a given resolution (in angstroms).

Usage

generate_miller(uc, SG, reso)

Arguments

uc	An object of class "unit_cell".
SG	A character string or a number indicating the extended Hermann-Mauguin symbol for the space group.
reso	A real number. The highest data resolution, in angstroms.

Details

Miller indices are named H, K, L in the data frame. Only values of (H,K,L) corresponding to a resolution d(h,k,l) >= reso (in angstroms), are included. The full list does not include systematic absences corresponding to the specific symmetry of the crystal.

Value

hkl A data frame with columns H, K, L corresponding to the three Miller indices, and a columns S corresponding to their inverse resolutions (in angstroms).

Examples

# C 2 monoclinic space group
SG <- "C 1 2 1"

# Create an arbitrary cell compatible with C 2
uc <- unit_cell(10,15,10,90,110,90)

# Generate Miller indices to 5 angstroms resolution
reso <- 5
hkl <- generate_miller(uc,SG,reso)

# Display first 10 indices
hkl[1:10,]

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