Recipe: Electron Density kick-off v0.3 + SetDensityImportance rev 2

created by Artoria2e5

Profile

• Name: Electron Density kick-off v0.3 + SetDensityImportance rev 2
• ID: 108353
• Shared with: Public
• Parent: Electron Density kick-off v0.3 + SetDensityImportance
• Children:
  • Electron Density kick-off v0.3 + SetDensityImportance rev 3
• Created on: August 18, 2023 at 03:09 AM UTC
• Updated on: August 25, 2023 at 03:23 AM UTC
• Description:

  What if we also played with SetDensityImportance? NOTE: Must enable recipe scoring!

  Changes: ; * SDI is now adjustable ; * Wiggle power can be reset to auto ; * Fix shakeOrWiggle toggle ; * Shake Iters default reduced to 1 -- we have breakout checks already. 1 Iter is usually enough anyways.

Code

-- Automating tedious start to electron density puzzles


recipename= "Electron Density kick-off v0.3 + SetDensityImportance rev 2"

-- Adjust default values based on puzzle segment count
segmentCount = structure.GetCount()
defWiggle = segmentCount / 100
defShake = segmentCount / 1000
defCycle = segmentCount / 200

local ask = dialog.CreateDialog("Electron Density - start of puzzle")
ask.revertWiggleStrength = dialog.AddCheckbox("Wiggle strenth Auto when finished?", false)
ask.firstShakeOrWiggle = dialog.AddCheckbox("Shake first?", true)
ask.instructionsIterations = dialog.AddLabel("Iters before checking for improvement")
ask.wiggleIterations = dialog.AddSlider("Wiggle Iters", 7, 1, 20, 0)
ask.shakeIterations = dialog.AddSlider("Shake Iters", 1, 1, 10, 0)
ask.instructionsMinimums = dialog.AddLabel("Minimum improvements before break out")
ask.wiggleImprovement = dialog.AddSlider("Wiggle Min", defWiggle, 0.1, 100, 2)
ask.shakeImprovement = dialog.AddSlider("Shake Min", defShake, 0.01, 10, 2)
ask.cycleImprovement = dialog.AddSlider("Cycle Min", defCycle, 0.1, 100, 2)
ask._additional = dialog.AddLabel("Experimental settings")
ask.wigglePower = dialog.AddCheckbox("Wiggle power high?", true)
ask.densityImportance = dialog.AddSlider("Cloudfit DensImp?", 2, 0, 3, 1)
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
    shakeOrWiggle = ask.firstShakeOrWiggle.value
    densityImportance = ask.densityImportance.value
    wigglePower = ask.wigglePower.value and "h" or "a"
end

print ("Puzzle size = "..segmentCount)
print ("wiggleIterations = "..wiggleIterations)
print ("shakeIterations = "..shakeIterations)
print ("wiggleImprovement breakout = "..wiggleImprovement)
print ("shakeImprovement breakout = "..shakeImprovement)
print ("cycleImprovement breakout = "..cycleImprovement)
print ("densityImportance ="..densityImportance)
print ("wigglePower ="..wigglePower)

-- Set behavior to 'best fit' the cloud
behavior.SetClashImportance(1)
behavior.SetBackboneHBondImportance(0)
behavior.SetSidechainHBondImportance(0)
behavior.SetWigglePower(wigglePower)
behavior.SetDensityImportance(densityImportance)

function DoWiggle()
    -- Keeps looping while improvement better than dialogue spec
    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 set
        local loopStartScore = current.GetEnergyScore()
        structure.WiggleAll(wiggleIterations)
        local loopEndScore = current.GetEnergyScore()
        
        -- Break if improvement less than dialogue spec for wiggles
        if (loopEndScore - loopStartScore < wiggleImprovement) then
            break
        end
        -- Let everyone know what's happening
        print ("DoWiggle "..i.." done, now:"..loopEndScore)
    end
    
    return current.GetEnergyScore() > recentBest
end

function DoShake()
    -- Keeps looping while improvement better than dialogue spec
    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 set
        local loopStartScore = current.GetEnergyScore()
        structure.ShakeSidechainsAll(shakeIterations)
        local loopEndScore = current.GetEnergyScore()
        
        -- Break if improvement less than dialogue spec for shakes
        if (loopEndScore - loopStartScore < shakeImprovement) then
            break
        end
        -- Let everyone know what's happening
        print ("DoShake "..i.." done, now: "..loopEndScore)
    end
    
    return current.GetEnergyScore() > recentBest
end

function DoCycle()
    -- Switches back and forth between wiggle and shake while improvement better than dialogue spec
    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()
        if shakeOrWiggle then
            DoShake()
            DoWiggle()
            else
               DoWiggle()
                DoShake()
        end
        local loopEndScore = current.GetEnergyScore()
        -- Break if improvement less than dialogue spec for cycles
        if (loopEndScore - loopStartScore < cycleImprovement) then
            break
        end
        -- Let everyone know what's happening
        print ("DoCycle "..i.." end: "..loopEndScore)
    end
    
    return current.GetEnergyScore() > recentBest
end


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

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

-- Get some points
print ("Time to get some points!")
DoCycle()


if revertWiggleStrength then
    behavior.SetWigglePower("a")
    print ("Wiggle strength reset 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

[Bruno Kestemont]

Hello, I don't like to be obliged (and it's not recommended) to start from auto (or high) wiggle power. Could you set the settings on Low per fedault ?

[Artoria2e5]

AAAAAA stupid me, just published it without reading the comments.

@brunokestemontIRC, I just made a v3 for that.

[Bruno Kestemont]

Cool. thanks.