inpdb=$1
outchord=$2
outheat=$3
colorscheme=$4

echo "inpdb"
inpdb
echo $inpdb
/var/www/html/disteval/static/working/02-Apr-2025-10-38-53/ESMF_Mex3d_KH1_177_257_human_Q86XN8_S.pdb
echo "outchord"
outchord
echo $outchord
pdb_chord.svg
echo "outheat"
outheat
echo $outheat
pdb_heatmap.svg

SCRIPTPATH="$( cd "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"

# Generate DSSP file and check for errors
perl $SCRIPTPATH/visuals/dssp.pl $inpdb > pdb.dssp.tmp
python3 $SCRIPTPATH/visuals/fix-dssp.py $inpdb pdb.dssp.tmp > pdb.dssp
python3 $SCRIPTPATH/visuals/check-dssp-errors.py $inpdb pdb.dssp

# Generate chord diagram for PDB
python3 $SCRIPTPATH/visuals/pdb2cbmap.py $inpdb pdb.npy
python3 $SCRIPTPATH/visuals/residue-index.py pdb.npy index.png
Matplotlib created a temporary config/cache directory at /tmp/matplotlib-oxzx7xpb because the default path (/usr/share/httpd/.cache/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing.
python3 $SCRIPTPATH/visuals/dmap2chord.py pdb.npy $outchord pdb.dssp
Matplotlib created a temporary config/cache directory at /tmp/matplotlib-8jfdl5pf because the default path (/usr/share/httpd/.cache/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing.
# Generate heatmap (PDB only)
python3 $SCRIPTPATH/visuals/heatmaps.py -n pdb.npy -o $outheat -s pdb.dssp
Matplotlib created a temporary config/cache directory at /tmp/matplotlib-wzttl_8l because the default path (/usr/share/httpd/.cache/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing.
Namespace(dsspfile='pdb.dssp', outsvg='pdb_heatmap.svg', prednpyfile=None, truenpyfile='pdb.npy')
ticks: left, bottom
Done

if [[ $colorscheme == "default" ]]; then
	python3 $SCRIPTPATH/visuals/heatmaps.py -n pdb.npy -o $outheat -s pdb.dssp
else
	echo "Using non-default coloring scheme.."
	python3 $SCRIPTPATH/visuals/heatmaps-integration-jamie.py -n pdb.npy -o $outheat -s pdb.dssp -c $colorscheme
fi
Using non-default coloring scheme..
Matplotlib created a temporary config/cache directory at /tmp/matplotlib-kjmpvo_m because the default path (/usr/share/httpd/.cache/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing.
Namespace(colorscheme='step_wise', dsspfile='pdb.dssp', outsvg='pdb_heatmap.svg', prednpyfile=None, truenpyfile='pdb.npy')