AutoCompChem/test/cli16.check at main · denoptim-project/AutoCompChem · GitHub

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#!/bin/bash

if [ ! -f "cli16.log" ] ; then
  echo NOT Passed ERROR 1
  exit -1
fi

if [ ! -f "truncated_cli16-mol.inp" ] ; then
  echo NOT Passed ERROR 2
  exit -1
fi

n=0;n=$(head -n 33 truncated_cli16-mol.inp | grep -c "^F " )
if [ $n -ne 2 ] ; then echo NOT Passed ERROR 3 ; exit -1 ; fi

n=0;n=$(head -n 33 truncated_cli16-mol.inp | grep -c "^C " )
if [ $n -ne 6 ] ; then echo NOT Passed ERROR 4 ; exit -1 ; fi

n=0;n=$(head -n 33 truncated_cli16-mol.inp | grep -c "^P " )
if [ $n -ne 2 ] ; then echo NOT Passed ERROR 5 ; exit -1 ; fi

n=0;n=$(head -n 33 truncated_cli16-mol.inp | grep -c "^H " )
if [ $n -ne 12 ] ; then echo NOT Passed ERROR 6 ; exit -1 ; fi

n=0;n=$(grep -c "^X [0-9] F" truncated_cli16-mol.inp)
if [ $n -ne 7 ] ; then echo NOT Passed ERROR 7 ; exit -1 ; fi

n=0;n=$(grep -c "^X [0-9][0-9] F" truncated_cli16-mol.inp)
if [ $n -ne 13 ] ; then echo NOT Passed ERROR 7 ; exit -1 ; fi

if grep -q 'Termination status: 0' cli16.log ; then
  echo Passed
  exit 0
else
  echo NOT Passed ERROR 99
  exit -1
fi