#!/bin/sh -e
#
# Example script running SHELX C/D/E pipeline
# on a SIRAS experiment using parameters from
# the fastphas.pdf document

datadir=../DATA

# Run the pipeline
shelxc thaui <<EOF
NAT ${datadir}/thau-nat.hkl
SIRA ${datadir}/thau-iod.hkl
CELL 58.036 58.036 151.29 90 90 90
SPAG P41212
FIND 17
NTRY 10
MIND -3.5 -0.1
EOF
shelxd thaui_fa
shelxe thaui thaui_fa -s0.5 -m20
shelxe thaui thaui_fa -s0.5 -m20 -i
#