Recipe: TIR1: Auxin Receptor Challenge 1.1

created by LociOiling

Profile

• Name: TIR1: Auxin Receptor Challenge 1.1
• ID: 109112
• Shared with: Public
• Parent: TIR1: Auxin Receptor Challenge
• Children: None
• Created on: July 24, 2025 at 03:36 AM UTC
• Updated on: July 24, 2025 at 03:37 AM UTC
• Description:

  Fold the receptor protein domain of TIR1 to the best stable conformation, optionally dock a modeled auxin molecule. This version of the recipe calls the function main(), but then crashes on the call to the non-existent structure.SetLocked().

Code

Recipe = "TIR1: Auxin Receptor Challenge"
Version = "1.0"
ReVersion = Recipe .. " " .. Version
function main()
    print (  ReVersion )
    print("Starting Auxin Receptor Folding Recipe...")

    -- Step 1: Lock specific segments (e.g., residues 50-100)
    for i = 1, structure.GetCount() do
        if i >= 50 and i <= 100 then
            structure.SetLocked(i, true)
        else
            structure.SetLocked(i, false)
        end
    end
    print("Locked segments 50-100 to preserve binding pocket.")

    -- Step 2: Wiggle the protein backbone
    behavior.SetClashingImportance(0.5)
    print("Wiggling backbone...")
    structure.WiggleAll(3)

    -- Step 3: Shake side chains
    print("Shaking side chains...")
    structure.ShakeSidechains(3)

    -- Step 4: Score the structure
    local score = structure.GetEnergyScore()
    print("Final score: " .. score)
    cleanup ()
end

function cleanup ( errmsg ) -- cleanup v0.3

    if CLEANUPENTRY ~= nil then
        return
    end
    CLEANUPENTRY = true

    print ( "---" )
    local reason
    local start, stop, line, msg
    if errmsg == nil then
        reason = "complete"
    else
        start, stop, line, msg = errmsg:find ( ":(%d+):%s()" )
        if msg ~= nil then
            errmsg = errmsg:sub ( msg, #errmsg )
        end
        if errmsg:find ( "Cancelled" ) ~= nil then
            reason = "cancelled"
        else
            reason = "error"
        end
    end

    print (  ReVersion .. " " .. reason )

    if reason == "error" then
        print ( "Unexpected error detected" )
        print ( "Error line: " .. line )
        print ( "Error: \"" .. errmsg .. "\"" )
    end

end

xpcall ( main, cleanup )

Comments

[bravosk8erboy]

"non-existent structure.SetLocked()" ???