Recipe: Electron Density kick-off

created by AlkiP0Ps

Profile

• Name: Electron Density kick-off
• ID: 108253
• Shared with: Public
• Parent: None
• Children:
  • Electron Density kick-off User WP
  • Electron Density kick-off v0.2
  • Compound Library item check
• Created on: April 09, 2023 at 06:54 AM UTC
• Updated on: April 10, 2023 at 05:26 AM UTC
• Description:

  1. Reduced importance of H-Bonds to get better fit to the cloud. ; 2. Normalise H-Bond importance and cycle W/S to improve score. ; 3. Use your normal polishing tricks after that. ; 4. *Do not* re-run the script once you have made further improvements, like indealise or rebuild. It will only make it worse. This is just to give a good starting position while you get a coffee.

  1st attempt at a script, automating tedious start to electron density puzzles.

  Be gentle.

Code

-- 1st attempt at a script, automating tedious start to electron density puzzles


recipename= "Electron Density kick-off v0.1"

local ask = dialog.CreateDialog("Electron Density - start of puzzle")
ask.revertWiggleStrength = dialog.AddCheckbox("Wiggle strenth Auto when finished?", false)
ask.instructionsIterations = dialog.AddLabel("Iters before checking for improvement per cycle")
ask.wiggleIterations = dialog.AddSlider("Wiggle Iters", 7, 1, 20, 0)
ask.shakeIterations = dialog.AddSlider("Shake Iters", 3, 1, 10, 0)
ask.instructionsMinimums = dialog.AddLabel("Minimum improvements to break out of each cycle")
ask.wiggleImprovement = dialog.AddSlider("Wiggle Min", 0.1, 0.01, 20, 3)
ask.shakeImprovement = dialog.AddSlider("Shake Min", 0.01, 0.001, 5, 3)
ask.cycleImprovement = dialog.AddSlider("Cycle Min", 0.1, 0.01, 20, 3)
ask.OK = dialog.AddButton("OK", 1)
ask.Cancel = dialog.AddButton("Cancel", 0)

if (dialog.Show(ask) > 0) then
    wiggleIterations = ask.wiggleIterations.value
    shakeIterations = ask.shakeIterations.value
    revertWiggleStrength = ask.revertWiggleStrength.value
    wiggleImprovement = ask.wiggleImprovement.value
    shakeImprovement = ask.shakeImprovement.value
    cycleImprovement = ask.cycleImprovement.value
end

print ("wiggleIterations ="..wiggleIterations)
print ("shakeIterations ="..shakeIterations)
print ("wiggleImprovement ="..wiggleImprovement)
print ("shakeImprovement ="..shakeImprovement)
print ("cycleImprovement ="..cycleImprovement)

-- Set behavior to 'best fit' the cloud
behavior.SetClashImportance(1)
behavior.SetBackboneHBondImportance(0)
behavior.SetSidechainHBondImportance(0)
behavior.SetWigglePower("h")

function DoWiggle()
    -- Keeps going while improvement up to dialogue spec wiggles
    local recentBest = recentbest.GetEnergyScore()
    local startingScore = current.GetEnergyScore()
    
    for i=1, 200 do -- 200 to stop infinite loop to an asymptote
        -- Measure the improvement from one wiggle
        local loopStartScore = current.GetEnergyScore()
        structure.WiggleAll(wiggleIterations)
        local loopEndScore = current.GetEnergyScore()
        
        -- Break if we stop making progress
        if (loopEndScore - loopStartScore < wiggleImprovement) then
            break
        end
        -- Let everyone know what's happening
        print ("DoWiggle improvement:"..loopEndScore)
    end
    
    return current.GetEnergyScore() > recentBest
end

function DoShake()
    -- Keeps going while improvement up to 20 shakes
    local recentBest = recentbest.GetEnergyScore()
    local startingScore = current.GetEnergyScore()
    
    for i=1, 200 do -- 200 to stop infinite loop to an asymptote
        -- Measure the improvement from one shake
        local loopStartScore = current.GetEnergyScore()
        structure.ShakeSidechainsAll(shakeIterations)
        local loopEndScore = current.GetEnergyScore()
        
        -- Break if we stop making progress
        if (loopEndScore - loopStartScore < shakeImprovement) then
            break
        end
        -- Let everyone know what's happening
        print ("DoShake improvement: "..loopEndScore)
    end
    
    return current.GetEnergyScore() > recentBest
end

function DoCycle()
    -- Switches back and forth between wiggle and shake while improvement
    local recentBest = recentbest.GetScore()
    local startingScore = current.GetEnergyScore()
    for i=1, 200 do -- 200 to stop infinite loop to an asymptote
        -- Measure improvement from one cycle
        local loopStartScore = current.GetEnergyScore()
        DoWiggle()
        DoShake()
        local loopEndScore = current.GetEnergyScore()
        -- Break if we stop making progress
        if (loopEndScore - loopStartScore < cycleImprovement) then
            break
        end
        -- Let everyone know what's happening
        print ("DoCycle improvement: "..i.." "..loopEndScore)
    end
    
    return current.GetEnergyScore() > recentBest
end


-- Loose munge to the cloud shape
print ("Do the cloud-fit bit, not worrying about score")
DoCycle()

-- Restore normal behavior
behavior.SetBackboneHBondImportance(1)
behavior.SetSidechainHBondImportance(1)

-- Get some points
print ("Do the get points bit")
DoCycle()


if revertWiggleStrength then
    behavior.SetWigglePower("a")
    print ("Wiggle strength set to Auto")
    else
        print ("Wiggle strength left on High")
    end
        
print ("Electron density kick-off wiggles and shakes complete.")
print ("Do not re-run once you've improved from here - it will make it worse.")
print ("Over to you.")

Comments

[AlkiP0Ps]

Puzzle 2288 https://fold.it/puzzles/2013603
Start score - 12427
After this recipie - 19171

Not a bad starting point for all the other improvements you might do.

[AlkiP0Ps]

To do: alter default values based on puzzle size to stop it running too long.
Let https://fold.it/puzzles/2013608 be a lesson ;-)