diff --git a/clen_tools/crystfel_run.sh b/clen_tools/crystfel_run.sh new file mode 100644 index 0000000..c6aacca --- /dev/null +++ b/clen_tools/crystfel_run.sh @@ -0,0 +1,25 @@ +/#!/bin/bash + +module purge +module load crystfel/0.10.2 + +indexamajig -i \ + -o \ + --geometry= \ + --pdb= \ + --indexing=xgandalf-latt-cell \ + --peaks=peakfinder8 \ + --integration=rings-grad \ + --tolerance=10.0,10.0,10.0,2,3,2 \ + --threshold=10 \ + --min-snr=5 \ + --int-radius=3,5,1 \ + -j 36 \ + --no-multi \ + --no-retry \ + --check-peaks \ + --max-res=3000 \ + --min-pix-count=1 \ + --local-bg-radius=4 \ + --min-res=85 + diff --git a/clen_tools/hewl.cell b/clen_tools/hewl.cell new file mode 100644 index 0000000..8ab4b32 --- /dev/null +++ b/clen_tools/hewl.cell @@ -0,0 +1,11 @@ +CrystFEL unit cell file version 1.0 + +lattice_type = tetragonal +unique_axis = c +centering = P +a = 79.20 A +b = 79.20 A +c = 38.20 A +al = 90.00 deg +be = 90.00 deg +ga = 90.00 deg