source: util/src/AdaptiveANOVA.sh.in@ 2b19bb

#!@SHELL@
#
# Performs an adaptive simulation with molecuilder

exec_prefix="/mount/bespin/heber/workspace/ESPACK/bin/"
MOLECUILDER="$exec_prefix/molecuilder"
JOINER="$exec_prefix/joiner"
CRUNCHER="/mount/bespin/heber/build/mpqc-2.3.0/bin/mpqc"
CONVERTER="/mount/bespin/heber/tmp/mpqc/espack2mpqc.sh"
PREPARER="/mount/bespin/heber/tmp/mpqc/convertresults.sh"
SUFFIX="in"

. ~/scripts/check

if [ -z $3 ]; then
        echo "Usage: $0 <config> <max. bond distance> <accuracy>"
        echo "i.e. $0 test.conf 1.55 -5"
        exit 1
else
        config=$1
        DIR=`dirname $config`
        distance=$2
        order=$3
fi

returncode="0"
while [ "$returncode" -eq "0" ]; do  # don't go higher than 6th order
  # break down the molecule with molecuilder
        echo -n "Fragmenting molecule $DIR adaptively ... "
  $MOLECUILDER $config -e $exec_prefix -f $distance $order 2>/dev/null 1>/dev/null
        returncode=$?
        check $returncode
 
        if [ "$returncode" -eq "0" ]; then 
          # find maximum number of digits
          digit=1
          while [ ! -e "$DIR/BondFragment`printf "%0${digit}d" 0`.conf" ]; do
            let digit=$digit+1
          done
          let digit=$digit+1
          if [ -e "$DIR/BondFragment`printf "%0${digit}d" 0`.conf" ]; then
                        let lesser=$digit-1
                        echo "Shifting found fragments with $lesser digits to those with $digit digits ..."
                        #dirs
                        for file in $DIR/BondFragment`i=0;while [ $i -lt $lesser ]; do let i=$i+1; echo -n "?"; done`; do
                                mv $file ${file/Fragment/Fragment0}
                        done
                        #files
                        for file in $DIR/BondFragment`i=0;while [ $i -lt $lesser ]; do let i=$i+1; echo -n "?"; done`.*; do
                                mv $file ${file/Fragment/Fragment0}
                        done
                else
            let digit=$digit-1
                fi
          echo "Found $digit digits."

          # evaluate each fragment
                dir=`pwd`
                cd $DIR
        j=0;
                while [ -e "BondFragment`printf "%0${digit}d" $j`.conf" ]; do
                        name="BondFragment`printf "%0${digit}d" $j`"
                        if [ ! -e "$name.out" ]; then   # if not evaluated yet
                                echo -n "Converting $name.conf ..."
                                sh $CONVERTER "$name.conf"
                                check
                    #/opt/packages/mpichgm-1.2.7..15/bin/mpirun.ch_gm -machinefile $PBS_NODEFILE -np 8 /mount/bespin/heber/workspace/espack/pcp/bin/pcp -v -a 86000 $DIR/BondFragment`printf "%0${digit}d" $j`.conf

                                if [ -e "$name.$SUFFIX" ]; then
                                        echo -n "Evaluating $name.$SUFFIX ..."
                                        $CRUNCHER "$name.$SUFFIX" >"$name.out"
                                        check
                                fi
                        fi
        let j=$j+1
          done
                cd $dir
          echo "Evaluated $j fragments."

          # join the resulting energies into a single file and create EnergyPerFragment file
                echo -n "Preparing results ..."
                sh $PREPARER $DIR
                check
                echo -n "Joining energies ..."
          $JOINER $DIR/ pcp >/dev/null
                check
        else 
                echo "Desired accuracy of 10^$order reached."
        fi
#       returncode=1
done