#!/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

# Prepare tleap input and execute tleap to prepare
# input coordinates and topology
cat > tleap.in << EOF
source leaprc.ff99SB
set default FlexibleWater on
loadAmberParams frcmod.spcfw
x = loadpdb 1P7E.pdb
solvateBox x SPCFWBOX 10.0 0.75
saveamberparm x prmtop inpcrd
quit
EOF
${AMBERHOME}/bin/tleap -f tleap.in > tleap.out

# Write a simple input file
cat > mdgx.in << EOF
&files
  -p       prmtop
  -c       inpcrd
  -r       gb3
  -o       gb3
  -x       gb3
  -f       gb3
  -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 = 10,  nfistep = 10,
  ntpr = 1,    ntwr = 10,  ntwf = 0,  ntwx = 0,
  Temperature = 0.0,
  SplnSpc = 0.015625,
&end

&ewald
  vdwmeth = 0,
  dsum_tol = 1.0e-5,
  ordr1 = 4,
  ordr2 = 4,
  ordr3 = 4,
&end
EOF

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

# Analyze the relevant output
grep "^ Etot:" gb30.out >  energy.dat
grep "^ Bond:.*Dihedral:" gb30.out >> energy.dat
grep "^ Elec:" gb30.out >> energy.dat

${AMBERHOME}/AmberTools/test/dacdif energy.dat.save energy.dat
/bin/rm -f mdgx.in gb30.rst gb30.out prmtop inpcrd tleap.in tleap.out leap.log