make_gif

#!/bin/bash

cwd=`pwd`
if [ -e setenv ]; then source setenv; else ./setenv.sh; source setenv; fi

if [ ! ${1} ] || [ ! ${2} ] || [ ! ${3} ] || [ ! ${4} ] || [ ! ${5} ] || [ ! ${6} ]; then
    printf "\n>>> Usage: ./run <drude/c36> <resid> <atom1> <atom2> <atom3> <atom4>\n"
    printf "\ne.g. ./make_gif c36 buta c1 c2 c3 c4\n"
    printf "\nNeeds psf and crd files named: <resid>.<c36/drude>.psf & <resid>.<c36/drude>.crd\n\n"
    exit
fi

resid="${2}"
a1="${3}"
a2="${4}"
a3="${5}"
a4="${6}"

cd output/${resid}_dihe_${a1}_${a2}_${a3}_${a4}
if [ ! -e ${resid}_dihe_${a1}_${a2}_${a3}_${a4}.png ]; then
    printf "\n>>> PES calculations not available! (Press ENTER to run OR enter any key to cancel) : "
    read -t 10 rep
    if [ $rep ]; then
	exit
    else
	./run ${1} $resid $a1 $a2 $a3 $a4
    fi
else
    printf "\n>>> Using PyMol to save png files..."
    pymol=`$PYTHONDIR/python -c "import pymol" > temp 2> temp; wc -l temp | awk '{print $1}'`
    rm temp
    if [ $pymol == 0 ]; then
        $PYTHONDIR/python ../../05_save_pymol_pngs.py $a1 $a2 $a3 $a4 > 05_save_pymol_pngs.out 2>> 05_save_pymol_pngs.out
	printf " Done!\n"
    else
	count=0
	until [ $pymol == 0 ]; do
	    printf "\n\n   > PyMol is not available in current PYTHONPATH!!!\n"
            printf "\n   > Enter PYTHONPATH for PyMol (e.g. /home/user/miniconda3/bin)\n\n   > "
	    read -t 20 rep
	    if [ $rep ]; then
	        printf "\n   >"
		pymol=`${rep}/python -c "import pymol" > temp 2> temp; wc -l temp | awk '{print $1}'`
		rm temp
		if [ $pymol == 0 ]; then
                    ${rep}/python ../../05_save_pymol_pngs.py $a1 $a2 $a3 $a4 > 05_save_pymol_pngs.out 2>> 05_save_pymol_pngs.out
                    printf " Done!\n"
		fi
	    else
		printf "You may install PyMol as: conda install -c conda-forge pymol-open-source \n\n   > "
	        printf "OR edit and run savepng.pymol.py script in your PyMol. \n\n   > "
		if [ $count == 5 ]; then printf " Skipping ahead!\n"; pymol=0; fi
		count=$((count+1))
	    fi
	done
    fi
    flag=0
    for i in *psi4.inp; do
	if [ ! -e ${i:0:(-4)}.png ]; then flag=1; fi
    done
    if [ $flag == 1 ]; then
	printf "\n   > PNG files not available!!! Check 05_save_pymol_pngs.out for errors!\n"; exit
    else
	printf "\n>>> Combining energy plots and pngs..."
	$PYTHONDIR/python ../../06_create_pngs_for_gif.py $resid $a1 $a2 $a3 $a4 > 06_create_pngs_for_gif.out 2>> 06_create_pngs_for_gif.out
	printf " Done!\n"
	printf "\n>>> Merging pngs to create GIF..."
	$PYTHONDIR/python ../../07_create_gif.py $resid $a1 $a2 $a3 $a4 > 07_create_gif.out 2>> 07_create_gif.out
	if [ -e ${resid}_dihe_${a1}_${a2}_${a3}_${a4}.gif ]; then
	    printf " Done!\n\n"
	    printf "   ===================================================================================\n"
	    printf "   To view the results open: output/${resid}_dihe_${a1}_${a2}_${a3}_${a4}/${resid}_dihe_${a1}_${a2}_${a3}_${a4}.gif\n\n   Cheers!\n"
	    printf "   ===================================================================================\n"
	    xdg-open ${resid}_dihe_${a1}_${a2}_${a3}_${a4}.gif > /dev/null 2> /dev/null
	fi

    fi
fi
cd $cwd
exit