startepsr

#!/bin/bash

# ---------------------------------------------------- #
#                                                      #
# Script to launch EPSRshell in a specific directory   #
# Based on original script from EPSR25 distribution    #
#                                                      #
# Set EPSRDIR to the full path of the main EPSR folder #
#                                                      #
# ---------------------------------------------------- #

EPSRDIR=${EPSRDIR:-"/opt/EPSR25/EPSR"}
echo "EPSR main directory is: ${EPSRDIR}"

# ---------------------------------------------------- #

# Derive locations for installed bin and startup directories
export EPSRbin="$EPSRDIR/bin"
export EPSRstartup="$EPSRDIR/startup"

# We will not assume any root folder (EPSRroot) which originally was EPSRbin/run.
# Instead, the first command line parameter should be absolute or relative path to the simulation folder of interest

# So, was an argument supplied?
if [ $# -eq 0 ]; then
  echo "Error: Please supply the path to your simulation."
  echo "       e.g.   startepsr  ./                                (simulation is in current working directory)"
  echo "       e.g.   startepsr  cyclohexane                       (no path, simulation directory is in current directory)"
  echo "       e.g.   startepsr  ./cyclohexane                     (equivalent to above)"
  echo "       e.g.   startepsr  /home/tris/simulations/crystal    (absolute path to simulation)"
  exit 1
else
  # Path supplied - is it relative or absolute?
  if [[ "$1" = /* ]]; then
    # Absolute path - keep as is
    export EPSRrun=$1
  else
    # Relative path - convert to absolute path
    export EPSRrun=`pwd`/$1
  fi
fi

# Does the supplied directory exist? If not, create it
if [ ! -e "$EPSRrun" ]; then
  mkdir $EPSRrun
fi

# Check that the specified folder has plot_defaults.txt. If not then copy a version in.
if [ ! -e "$EPSRrun"/plot_defaults.txt ]; then
  cp "$EPSRstartup"/plot_defaults.txt "$EPSRrun"/plot_defaults.txt
fi

# Change to simulation directory, copy necessary files and run epsrshell
# Once finished, can't copy gnuatoms.txt and gnubonds.txt back, since the user doesn't own /opt/EPSR25
OLDDIR=`pwd`
cd "$EPSRrun"
cp "$EPSRstartup"/system_commands_linux.txt system_commands.txt
cp "$EPSRstartup"/gnuatoms.txt gnuatoms.txt
cp "$EPSRstartup"/gnubonds.txt gnubonds.txt
cp "$EPSRstartup"/f0_WaasKirf.dat f0_WaasKirf.dat
"$EPSRbin"/epsrshell
#cp gnuatoms.txt "$EPSRstartup"/gnuatoms.txt
#cp gnubonds.txt "$EPSRstartup"/gnubonds.txt

# All done. Switch back to original directory and exit
cd $OLDDIR

exit 0