Recipe: getligscores

created by LociOiling

Profile

• Name: getligscores
• ID: 109108
• Shared with: Public
• Parent: None
• Children: None
• Created on: July 19, 2025 at 20:21 PM UTC
• Updated on: July 19, 2025 at 20:36 PM UTC
• Description:

  For each ligand segment, get the segment score and selected subscores. Compare the segment score to the total of the subscores.

Code

--[[
        get ligand scores

        the score reported by current.GetSegmentEnergyScore for a ligand
        is much lower than the total of the scores reported by
        current.GetSegmentEnergySubscore

        the total of the subscores is what's shown in the segment information
        window in the Foldit GUI

        this recipe reports for all ligands, regardless of where 
        they appear in the puzzle

        the recipe only reports specific subscores

        LociOiling 20250719

]]--

for seg = 1, structure.GetCount () do
    if structure.GetSecondaryStructure ( seg ) == "M" then
        local tscore = current.GetSegmentEnergyScore ( seg )
        print ( "segment " .. seg .. " score = " .. tscore )
        subs = {
            "Clashing",
            "Pairwise",
            "Packing", 
            "Hiding", 
            "Bonding", 
            "Ideality", 
        }

        local tsubs = 0
        for ii = 1, #subs do
            local sscore = current.GetSegmentEnergySubscore ( seg, subs [ ii ] )
            print ( "segment " .. seg .. " " .. subs [ ii ] .. " score = " .. sscore )
            tsubs = tsubs + sscore
        end
        print (  "segment " .. seg .. " " .. "subscore total = " .. tsubs )
        print (  "segment " .. seg .. " " .. "difference = " .. tsubs - tscore )
    end
end

Comments

[bravosk8erboy]

did you think about using puzzle.GetPuzzleSubscoreNames() to generate the list instead of just using the fixed list you have?