#!/bin/sh -x

#PBS -N pasd
#PBS -k oe



#XPLOR_RSH="rsh -n"
#export XPLOR_RSH

#this setup runs two structures per node
if [ "$MACHINES" = "" -a "$PBS_JOBCOOKIE" != "" ]; then
    MACHINES=xplor_machines.$PBS_JOBCOOKIE
    cat $PBS_NODEFILE $PBS_NODEFILE > $MACHINES
    export MACHINES
fi

xplor -tcl initMatch3dC.tcl > initMatch3dC.tcl.out
xplor -tcl initMatch3dN.tcl > initMatch3dN.tcl.out
xplor -tcl jointFilter.tcl  > jointFilter.tcl.out

xplor -parallel -tcl sa_pass2.tcl > sa_pass2.tcl.out
xplor -tcl summarize_pass2.tcl > summarize_pass2.tcl.out

xplor -parallel -tcl sa_pass3.tcl > sa_pass3.tcl.out
xplor -tcl summarize_pass3.tcl > summarize_pass3.tcl.out

xplor -tcl resByRes.tcl > resByRes.tcl.out
xplor -tcl convert_restraints_to_xplor.tcl > convert_restraints_to_xplor.tcl.out

xplor -tcl talos2cdih.tcl > talos2cdih.tcl.out
xplor -py -parallel -o refine.py.out refine.py 

