Recipe: Random Pull and Jiggle

created by RichGuilmain

Profile

• Name: Random Pull and Jiggle
• ID: 108078
• Shared with: Public
• Parent: None
• Children:
  • Random Pull and Jiggle-highWP
  • Random Pull and Jiggle 2.0 DRAFT
• Created on: October 19, 2022 at 23:06 PM UTC
• Updated on: December 26, 2022 at 23:39 PM UTC
• Description:

  Randomly pulls the protein around and wiggles it back together to escape local optima and find better neighboring solutions until canceled.

Code

math.randomseed(os.time())
num_segments = structure.GetCount()
starting_wiggle_power = behavior.GetWigglePower()
starting_score = current.GetScore()

function Round(n, num_decimals)
    local mult = 10^(num_decimals or 0)
    return math.floor(n * mult + 0.5) / mult
end

function AddRandomBand(args)
    local segmentOrigin = math.random(1, num_segments)
    local segmentXAxis = math.random(1, num_segments)
    local segmentYAxis = math.random(1, num_segments)
    local rho = math.random(1, args.max_band_dist.value)
    local theta = math.rad(math.random(0, 179))
    local phi = math.rad(math.random(0, 359))
    if not pcall(band.Add, segmentOrigin, segmentXAxis, segmentYAxis, rho, theta, phi) then
        segmentOrigin = AddRandomBand(args)
    end
    return segmentOrigin
end

function WiggleUntilComplete(args)
    for i=1, args.max_wiggles_in.value do
        local starting_score = current.GetScore()
        structure.WiggleAll(1)
        if (current.GetScore() - starting_score < 0.001) then
            break
        end
    end
end

function PullAndJiggle(args)
    -- Pull
    local num_bands = math.random(1, args.max_bands.value)
    for i=1, num_bands do
        local band_segment_index = AddRandomBand(args)
        band.SetGoalLength(i, 0.0)
        selection.Select(band_segment_index)
    end
    structure.WiggleAll(math.random(1, args.max_wiggles_out.value))
    band.DeleteAll()
    
    -- Mutate
    if args.mutate_all.value then
        structure.MutateSidechainsAll(1)
    else
        structure.MutateSidechainsSelected(1)
    end
    
    -- Shake
    if args.shake_all.value then
        structure.ShakeSidechainsAll(1)
    else
        structure.ShakeSidechainsSelected(1)
    end
    
    -- Wiggle
    selection.DeselectAll()
    WiggleUntilComplete(args)
end

function MonotonicPullAndJiggle(args)
    recentbest.Save()
    local starting_score = current.GetScore()
    PullAndJiggle(args)
    local ending_score = current.GetScore()
    local score_delta = ending_score - starting_score
    if score_delta > 0.0 then
        print(os.date("%X"), "Improved score by", Round(score_delta, 3), "to", Round(ending_score, 3))
    else
        recentbest.Restore()
    end
end

function Main()
    args = dialog.CreateDialog("Random Pull and Jiggle")
    args.inst1 = dialog.AddLabel("Randomly pulls the protein around and wiggles it")
    args.inst2 = dialog.AddLabel("back together to escape local optima and find")
    args.inst3 = dialog.AddLabel("better neighboring solutions until canceled.")
    args.max_bands = dialog.AddSlider("Max bands", 5, 1, 10, 0)
    args.max_band_dist = dialog.AddSlider("Max band dist", 5, 1, 20, 1)
    args.max_wiggles_out = dialog.AddSlider("Max wiggles out", 3, 1, 10, 0)
    args.mutate_all = dialog.AddCheckbox("Mutate everything before wiggling back (slower)", false)
    args.shake_all = dialog.AddCheckbox("Shake everything before wiggling back (slower)", false)
    args.max_wiggles_in = dialog.AddSlider("Max wiggles in", 25, 1, 100, 0)
    args.ok = dialog.AddButton("OK", 1)
    args.cancel = dialog.AddButton("Cancel", 0)
    if dialog.Show(args) <= 0 then
        return
    end
    
    behavior.SetWigglePower("m")
    band.DeleteAll()
    selection.DeselectAll()
    print(os.date("%X"), "Starting with a score of", Round(starting_score, 3))
    while(true) do
        MonotonicPullAndJiggle(args)
    end
end

function Cleanup()
    recentbest.Restore()
    band.DeleteAll()
    selection.DeselectAll()
    behavior.SetWigglePower(starting_wiggle_power)
    local ending_score = current.GetScore()
    print(os.date("%X"), "Total score increase of", Round(ending_score - starting_score, 3))
    print(os.date("%X"), "Finished with a score of", Round(ending_score, 3))
end

xpcall(Main, Cleanup)