#!/bin/sh

# If an argument was supplied, that tells the script to run the parallel setup/install
# i.e. "if [ $# -gt 0 ]"

if [ ! -d ../../bin ]; then
   echo "Install AmberTools before attempting to install Amber."
   exit 1
fi

# require AMBERHOME
if [ -z $AMBERHOME ]; then
   export AMBERHOME=`dirname \`dirname $PWD\``
   echo "AMBERHOME is not set.  Assuming it is $AMBERHOME"
fi

# Find the proper python
if [ -x $AMBERHOME/bin/python ]; then
   echo " Using AmberTools' python"
   pythonexe=$AMBERHOME/bin/python
   pythonstring="\$AMBERHOME/bin/python"
   amberpy='yes'
else
   echo " Using system python"
   pythonexe=`which python`
   pythonstring=`which python`
   amberpy='no'
fi

# Create ante-MMPBSA.py
sed -e "s@PYTHONEXE@$pythonexe@g" < ante-MMPBSA.py > ../../../bin/ante-MMPBSA.py
chmod +x ../../../bin/ante-MMPBSA.py

if [ $# -gt 0 ]; then
   # try to see if we already have mpi4py installed
   $pythonexe -c "from mpi4py import MPI" > /dev/null 2>&1
   # if it's not installed/working, build it (again?)
   if [ $? -gt 0 -a "$amberpy" = 'yes' ]; then
      rm -fr mpi4py-1.2.2/
      tar zxf mpi4py-1.2.2.tar.gz
      cd mpi4py-1.2.2/
      echo " Building mpi4py (this may take a while)..."
      $pythonexe setup.py build > ../../mpi4py_install.log 2>&1
      if [ $? -gt 0 ]; then
         echo " Error in mpi4py install. Check mpi4py_install.log"
      else
         $pythonexe setup.py install >> ../../mpi4py_install.log 2>&1
         if [ $? -gt 0 ]; then
            echo " Error installing mpi4py in python library directory. Check mpi4py_install.log"
         fi
      fi
      echo " Done building mpi4py."
      cd ..
   fi
   # create the MMPBSA.py.MPI file
   $pythonexe ppp.py -DMPI MMPBSA.pypp > MMPBSA.py.MPI

# create the wrapper script
cat > ../../../bin/MMPBSA.MPI << EOF
#!/bin/sh
if [ -z \$AMBERHOME ]; then
   echo "Error: AMBERHOME must be set for MMPBSA!"
   exit 1
fi

if [ ! -f \$AMBERHOME/AmberTools/src/mmpbsa_py/MMPBSA.py.MPI ]; then
   echo "Error: Can't find MMPBSA.py.MPI! Re-install MMPBSA.py in parallel."
   exit 1
fi

$pythonstring \$AMBERHOME/AmberTools/src/mmpbsa_py/MMPBSA.py.MPI \$*
EOF
   chmod +x ../../../bin/MMPBSA.MPI

else # serial version
   ./ppp.py MMPBSA.pypp > MMPBSA.py

# create the wrapper script
cat > ../../../bin/MMPBSA << EOF
#!/bin/sh
if [ -z \$AMBERHOME ]; then
   echo "Error: AMBERHOME must be set for MMPBSA!"
   exit 1
fi

if [ ! -f \$AMBERHOME/AmberTools/src/mmpbsa_py/MMPBSA.py ]; then
   echo "Error: Can't find MMPBSA.py! Reinstall MMPBSA.py in serial!"
   exit 1
fi

$pythonstring \$AMBERHOME/AmberTools/src/mmpbsa_py/MMPBSA.py \$*
EOF

   chmod +x ../../../bin/MMPBSA
fi

# Make sure we can find the chemistry package if we didn't install our own python
if [ "$amberpy" = 'no' ]; then
   export PYTHONPATH=$AMBERHOME/AmberTools/src/etc\:$PYTHONPATH
fi

$pythonexe -c "from MMPBSA_mods import *"

if [ $? -gt 0 ]; then
   echo "Error importing MMPBSA python modules! MMPBSA.py will not work."
   exit 1
fi

if [ "$amberpy" = 'yes' ]; then
   if [ "`uname -s`" = "Darwin" ]; then
      /bin/cp -r MMPBSA_mods ../../../Python.framework/Versions/2.6/lib/python2.6/site-packages
   else
      /bin/cp -r MMPBSA_mods ../../../lib/python2.6/site-packages
   fi
else
   /bin/cp -r MMPBSA_mods ../../../bin
   /bin/cp -r ../etc/chemistry .
fi