#!/bin/sh -e
#
# Example script running SHELX C/D/E pipeline
# on a SAD experiment using parameters from
# the fastphas.pdf document
# Alternative searching for individual sulfurs
# and using 40 cycles of SHELXE

datadir=../DATA

# Run the pipeline
shelxc thau <<EOF
SAD ${datadir}/thau-nat.hkl
CELL 58.036 58.036 151.29 90 90 90
SPAG P41212
SHEL 999 2.0
FIND 17
MIND -1.7
NTRY 100
EOF
shelxd thau_fa
shelxe thau thau_fa -h -s0.5 -m40
shelxe thau thau_fa -h -s0.5 -m40 -i
#