#! /bin/sh

# This example tries to do the same as in the COSMO-RS GUI Tutorial: pKa values,
# using scripts
# First some .coskf files are copied to the location where the scripts are running,
# next the jobs are prepared and the reports are made.
# Check the COSMO-RS GUI Tutorial: pKa values to see what to do with the results.

echo "Results"

rm -f job.sh
cp $AMSHOME/examples/COSMO-RS/pKa/*.coskf .
cp $AMSHOME/examples/COSMO-RS/pKa/*compoundlist .

touch job.sh
chmod +x job.sh

echo "Acids"
"$AMSBIN/crsprep" -t ACTIVITYCOEF -j t5.1a \
                  -c tutoral5.1_acid.compoundlist -no_pdh > job.sh
./job.sh
"$AMSBIN/amsreport" t5.1a.crskf compounds-name
"$AMSBIN/amsreport" t5.1a.crskf Activity-Coefficient
"$AMSBIN/amsreport" t5.1a.crskf Gibbs-energy-solvation
"$AMSBIN/amsreport" t5.1a.crskf Gibbs-energy-solute

"$AMSBIN/crsprep" -t ACTIVITYCOEF -j t5.1b \
                  -c tutoral5.1_base.compoundlist -no_pdh > job.sh
./job.sh
"$AMSBIN/amsreport" t5.1b.crskf compounds-name
"$AMSBIN/amsreport" t5.1b.crskf Activity-Coefficient
"$AMSBIN/amsreport" t5.1b.crskf Gibbs-energy-solvation
"$AMSBIN/amsreport" t5.1b.crskf Gibbs-energy-solute

echo "Ready"