#!/bin/bash

# Check the existence of a test version of the mdgx program
MDGX="${AMBERHOME}/bin/mdgx"
if [ -n "${TESTmdgx}" ] ; then
  MDGX=${TESTmdgx}
  echo "MDGX set to ${MDGX}"
fi

# Write a simple input file
cat > mdgx.in << EOF
&files
  -p       ../NVTwat/wat.top
  -c       ../NVTwat/wat.rst
  -r       wat
  -o       wat
  -x       wat
  -f       wat
  -osf     .out
  -rsf     .rst
  -xsf     .trj
  -fsf     .frc
&end

&cntrl
  DoRATTLE = 0,   Vdw14Fac = 2.0,   Elec14Fac = 1.2,
  ElecCut = 8.000,  vdw_cutoff = 8.000,
  dt = 1.0e-3,   nstlim = 50,  nfistep = 10,
  ntpr = 5,      ntwr = 10,    ntwf = 0,      ntwx = 0,
  ntt  = 1,
  temp0 = 300.0,
  SplnSpc = 0.015625,
&end

&ewald
  vdwmeth = 0,
  dsum_tol = 1.0e-5,
  ordr1 = 6,
  ordr2 = 4,
  ordr3 = 4,
  nlev = 3,
  lpad1 = 2,
  lpad2 = 6,
  cfac2 = 2.0,
  cfac3 = 4.0,
  nfft1 = 32,
  nfft2 = 32,
  nfft3 = 32,
&end
EOF

# Run the mdgx program
${MDGX} -O -i mdgx.in

# Analyze the relevant output
echo "% Elec:" > Eelec.dat
for I in 0 1 2 ; do
  grep "^ Elec:" wat${I}.out >> Eelec.dat
done

${AMBERHOME}/AmberTools/test/dacdif Eelec.dat.save Eelec.dat
/bin/rm -f mdgx.in wat[0-9].rst wat[0-9].out