October 8, 2021

Getting the RRUF reference files

When you install Crystal Sleuth on Windows, it places a collection of RRUF project spectra files on your machine. These will be found at: 
C:\CrystalSleuth\searchrecords\ramanlib
I now want to get a copy of all these on my linux machine. On my home network, my linux machine is "trona", and I can use "scp" to copy the files from window to linux. First I start an ssh server on the linux machine. I also make a directory "RamanLib" to receive them.
Then on the windows machine, in the Git bash window I type: 
cd /c/crystalsleuth/searchrecords/ramanlib
scp * tom@trona:RamanLib

This does the trick, and 5133 files get copied. 5129 of these files are reference spectra with file extension ".txt". These are in fact CSV files, with a 4 line header section which is flagged by double hash marks like so: 

##NAMES=Epidote
##LOCALITY=Jebel Shacro, Morocco
##RRUFFID=R070205
##CHEMISTRY=Ca_2_Fe^3+^Al_2_(Si_2_O_7_)(SiO_4_)O(OH)

There are also 4 files with a ".rsf" extension. 

RamanSearchFileFast.rsf
RamanSearchFileSlow.rsf
RamanSearchNameInfo.rsf
RamanSearchNameList.rsf

I believe that ".rsf" stands for "Raman Search File". These are the files that are generated by the Crystal Sleuth "compile" process.

Note that the copy yields files with a CR-LF at the end of each line in the Windows tradition. Linux of course expects only a LF. I could write a script to run the command: 

tr -d '\r' old.txt > new.txt.
However, I am reading them in Python using the numpy "genfromtxt" routine, which apparently swallows the extra CR just fine (as well as skipping lines with initial # as comments). So I don't actually need to do anything, and I don't
Feedback? Questions? Drop me a line!

Tom's Mineralogy Info / tom@mmto.org