#!/bin/sh
#set -vx

# Regenerate ligand:receptor complex with flexible ligand 

# Define constants
DOCK_COMMAND_FOR_MPI="../../../bin/dock6.mpi -i mpi.in -o mpi.out"

# Assign number of MPI processes if necessary
if [ -z "$DOCK_PROCESSES" ]
then
    echo "Environment variable DOCK_PROCESSES is not defined."
    echo "    Using 4 MPI processes for DOCK."
    DOCK_PROCESSES=4
fi

if [ -z "$MPICH_HOME" ]
then
    echo "Environment variable MPICH_HOME is not defined."
    echo "    Assuming mpirun is in the PATH."
    echo "Starting MPI DOCK."
    mpirun -np $DOCK_PROCESSES $DOCK_COMMAND_FOR_MPI
else
    echo "Environment variable MPICH_HOME is defined."
    if [ -x "$MPICH_HOME/bin/mpirun" ]
    then
        echo "    Using MPICH mpirun from $MPICH_HOME/bin"
        echo "Starting MPI DOCK."
        ${MPICH_HOME}/bin/mpirun -np $DOCK_PROCESSES $DOCK_COMMAND_FOR_MPI
    else
        echo "Error!  $MPICH_HOME/bin/mpirun is not executable !"
        exit 1
    fi
fi

exit

