Generate Miller indices
generate_miller.RdFunction to create a data frame with complete set of Miller indices, up to a given resolution (in angstroms).
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.
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).
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.
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,]
#> H K L S
#> 1 0 -2 -1 0.1705946
#> 2 -1 -1 -1 0.1866561
#> 3 1 -1 -1 0.1390948
#> 4 0 0 -1 0.1064178
#> 5 -1 1 -1 0.1866561
#> 6 1 1 -1 0.1390948
#> 7 0 2 -1 0.1705946
#> 8 0 -2 0 0.1333333
#> 9 -1 -1 0 0.1255754
#> 10 1 -1 0 0.1255754