#!/bin/sh

# EXAMPLE 1: AUTOMATED MAD SOLUTION WITH DEFAULT PIPELINE (AFRO/CRUNCH2/BP3/SOLOMON/ARP/wARP+REFMAC) 

set -e

# Name of the sub-directory crank will be run in.

ROOT=mad_gere_infl

mkdir $ROOT

cd $ROOT

# EXAMPLE 1: gere inflection point as SAD

crank2 << END
faest
substrdet
refatompick
handdet
dmfull
comb_phdmmb
fsigf plus f=F_infl(+) sigf=SIGF_infl(+) file=$CEXAM/tutorial/data/gere_MAD_nat.mtz
fsigf minus f=F_infl(-) sigf=SIGF_infl(-)
sequence file=$CEXAM/data/gere.pir
model substr  atomtype=Se fp=-5.6 fpp=3.4
END