# === SETTINGS ===

# Define molecule ID (0 if only one loaded)
set molID 0

# Define residue range (inclusive)
set startResid 1931
set endResid   1980

# Open output file (optional)
set outFile [open "ss_by_residue_per_frame.txt" w]

# Get number of frames
set numFrames [molinfo $molID get numframes]

# Loop over all frames
for {set frame 0} {$frame < $numFrames} {incr frame} {
    animate goto $frame
    mol ssrecalc $molID

    #puts $outFile "=== Frame $frame ==="
    puts "=== Frame $frame ==="

    for {set res $startResid} {$res <= $endResid} {incr res} {
        # Select the alpha carbon of the residue (used for SS assignment)
        set sel [atomselect $molID "resid $res and name CA" frame $frame]

        if {[$sel num] > 0} {
            set ss [$sel get structure]
            puts $outFile "Frame $frame Residue $res: $ss"
            puts "Frame $frame Residue $res: $ss"
        } else {
            puts $outFile "Residue $res: CA not found"
            puts "Residue $res: CA not found"
        }

        $sel delete
    }
}

# Close the output file
close $outFile

##############################################################################################

set molname [molinfo top get name]
set numframes [molinfo top get numframes]

set IDEall [atomselect top "chain A or chain B"]
set insAll [atomselect top "chain C or chain D"]

puts "IDE-Ins Hbonds for $numframes frames"
for {set frame 0} {${frame} < ${numframes}} {incr frame} {

	hbonds -sel1 $IDEall -sel2 $insAll -writefile no -frames $frame:$frame -plot no -writefile yes -type all -outfile 00.8-$frame-InsIDEhbonds.dat -detailout 00.8-$frame-InsIDEhbonds_detail.dat 

	puts "Hbonds details: $frame of $numframes"

}

