amu_step_is_done

#!/bin/bash

proto="$1"
idx="$2"

function usage() {
   echo "`basename $0` <protocol> <idx>"
}

[ $AMU_HOME ] || { echo  "AMU_HOME not set." ; exit 1 ; }
source $AMU_HOME/ambermd_util.bash

[ -z $proto ] && { usage ; exit ; }
[ -z $idx ] && { usage ; exit ; }

d=`dirname $proto`


[ -e $proto ] || { echo "Protocol not found or specified. Exiting" > /dev/stderr ; exit 1 ; }
[ -d $d/$idx ]   || { echo "Step directory not found. Exiting." > /dev/stderr ; exit 1 ; }

proto_done=0
[ "$(egrep "^\|\s*$idx" $proto )" ] && proto_done=1


dt=$( cd $d/$idx && printf %d "$( amu_trj_get_dt  mdout mdcrd.nc 1 | awk '{print $1}' )" )
T=$( cd $d/$idx && printf %d "$( amu_trj_get_len mdout mdcrd.nc 1 | awk '{print $1}' )" )
if [ -z "$dt" ] || [ $dt -eq 0 ] ; 
then
    exit -1
fi
numframes=$(( T / dt ))

nstlim=$(sed -n 's/nstlim\s*=\s*\([1-9][0-9]*\)/\1/p'  $d/$idx/mdin )
ntwx=$(sed -n 's/ntwx\s*=\s*\([1-9][0-9]*\)/\1/p'  $d/$idx/mdin )
expected_frames=$(( nstlim / ntwx ))

if [ "$proto_done" -eq 1 ] && [ $expected_frames -eq $numframes ] ; then
    exit 0
else
    exit 1
fi