Recipe: iwdn_wrs_1.0

created by ichwilldiesennamen

Profile

• Name: iwdn_wrs_1.0
• ID: 108488
• Shared with: Public
• Parent: wrs_MS_01f
• Children:
  • iwdn_wrs_1.1
• Created on: November 15, 2023 at 20:42 PM UTC
• Updated on: November 15, 2023 at 20:42 PM UTC
• Description:

  Selects whole protein and rebuilds it in repeatable loops. Now with selection.

  Saves best share to slot 1

  12 rebuilds, with 6 repeats.

  Enjoy all!

Code

-- wisky's Repeating Rebuild All!
-- Rebuilds whole protein of selected part in repeating loops.
-- Best scoring pose saved in quicksave slot 1
-- Temporary pose saved in quicksave slot 89

--1f:
--stabilization CIs can now be set via gui


--Variables:
NumberOfRebuilds=3  -- Number of Rebuilds per Retry
NumberOfRebuilds_max=30
NumberOfRetries=60   -- Number of Retries
NumberOfRetries_max=300
NumberOfRetries_min=10
NumberOfRetries2=3 --Outer Retry-loop (refinement-iteratiion)
NumberOfRetries2_max=10
Factor=0.5 --Decrement number of retries in each iter
CIw = {1, 1} --CIs for stabilization-wiggles; Best compromise: {1, 1}!
deltaThr = 0 --criterion for stopping the input wiggle-loop. 0: breaker off!

selStart = -1
selEnd = -1

wjbb = true --Wiggle just backbone
astr = true --Set everything to auto-structure before each retry


--Functions:
function mysplit(inputstr, sep)
    if sep == nil then
        sep = "%s"
    end
    local t={}
    for str in string.gmatch(inputstr, "([^"..sep.."]+)") do
        table.insert(t, str)
    end
    return t
end

function Score() --return score
    return current.GetEnergyScore()
end

function round3(inNum)
    return inNum-inNum%0.001
end

function round(inNum)
    return (math.floor(inNum+0.5))
end
  
function BlueFuse()

    behavior.SetClashImportance(.05)
    structure.ShakeSidechainsAll(1)
    behavior.SetClashImportance(1)
    if (wjbb == false) then
        structure.WiggleAll(5)
    else
        structure.WiggleAll(5, true, false)
    end
    behavior.SetClashImportance(.07)
    structure.ShakeSidechainsAll(1)
    behavior.SetClashImportance(1)
    if (wjbb == false) then
        structure.WiggleAll(5)
    else
        structure.WiggleAll(5, true, false)
    end
    behavior.SetClashImportance(.3)
    if (wjbb == false) then
        structure.WiggleAll(8)
    else
        structure.WiggleAll(8, true, false)
    end
    behavior.SetClashImportance(1)
    if (wjbb == false) then
        structure.WiggleAll(15)
    else
        structure.WiggleAll(15, true, false)
    end

end

function RebuildAll()          -- Rebuild all loop, adapted from drjr's Randomizer
    
    for j=1,NumberOfRebuilds do
        print("Rebuild " .. j .. "/" .. NumberOfRebuilds .. " - Initial Score: " .. round3(Score()))
        
        behavior.SetClashImportance(1) --Just to be safe
        
        --Set all to autostructure if desired
        if (astr == true) then
            selection.SelectAll()
            structure.SetSecondaryStructureSelected("A") --Set all to auto
        end
        selection.DeselectAll()
        
        recentbest.Save() --Used for restore of very highest pointage at the end of each Rebuild.

        selection.SelectRange(selStart, selEnd)
        structure.RebuildSelected(1)
        
        --It seems like doing multiple shake and wiggle before BF seems to work best.
        --Made this input-fuze now completely programmable. Depending on what is done here, the quality of the solutions can be quite a bit improved.
        --If the coefficients rise gradually, you can get the least "flying apart" of the backbone. But this may not be what scores best.
        for a=1,#CIw do
            local tmpScore = Score()
            behavior.SetClashImportance(1)
            structure.ShakeSidechainsAll(1)
            behavior.SetClashImportance(CIw[a])
            if (wjbb == false) then
                structure.WiggleAll(10)
            else
                structure.WiggleAll(10, true, false)
            end
            local tmpScore2 = Score()
            if ((tmpScore2 - tmpScore) < deltaThr) then
                break
            end
        end
        
        BlueFuse()

        print("Rebuild " .. j .. "/" .. NumberOfRebuilds .. " - Final Score: " .. round3(Score()))
        recentbest.Restore() --This MUST stand here and not before print(). Also, this ensures that in the NEXT rebuild, the very best previously found pose is used.
    end
end

function Retry()
    for a=1,NumberOfRetries2 do
        
        --Increment of Retries
        if a>1 and Factor ~= 1 then
            NumberOfRetries = round(NumberOfRetries * Factor)
            if NumberOfRetries < NumberOfRetries_min then
                NumberOfRetries = NumberOfRetries_min
            end
        end
        
        --MSadded: Second Retry-loop
        --Idea: After a full loop of Retries is done, start another one with the previously found best solution as starting-pose (refinement).
        --Execute this up to the given number of iterations. Like this, the best pose should automatically be found and refined.
        save.Quickload(1) --MSadded: this should load the previously found best solution
        save.Quicksave(89) --This is the starting-pose for the subsequent retry-loop. This will be used in EACH for each subsequent rebuild in this retry!
        BestScore=Score()
        print("-----------------------------------------------------------------------")
        print("Starting new Retry-loop Iter: " .. a .. "/" .. NumberOfRetries2 .. " with Score: " .. round3(BestScore))
        print("-----------------------------------------------------------------------")
        
        for k=1,NumberOfRetries do
            print("Started Retry: " .. k .. "/" .. NumberOfRetries .. ", Iter: " .. a .. "/" .. NumberOfRetries2)
            save.Quickload(89)
            RebuildAll()
            if Score() > BestScore then
                save.Quicksave(1)
                BestScore=Score()
            end
            print("Finished Retry: " .. k .. "/" .. NumberOfRetries .. ", Iter: " .. a .. "/" .. NumberOfRetries2 .. ", Bestscore: " .. round3(BestScore))
            --print("ScoreMS: " .. BestScore)
            print("- - - - - - - - - -")
        end
    end
end

function main()
    --MSadded: Dialog
    dlg = dialog.CreateDialog("Wisky's Repeating Rebuild All")
    dlg.wjbb = dialog.AddCheckbox("Wiggle just BB", wjbb)
    dlg.nrb = dialog.AddSlider("Nr. of Rebuilds", NumberOfRebuilds, 1, NumberOfRebuilds_max, 0)
    dlg.nrt = dialog.AddSlider("Nr. of Retries", NumberOfRetries, 1, NumberOfRetries_max, 0)
    dlg.nrt2 = dialog.AddSlider("Nr. of Retries2", NumberOfRetries2, 1, NumberOfRetries2_max, 0)
    dlg.fact = dialog.AddSlider("Retries Factor", Factor, 0, 1, 2) --2: 2 Nachkommastellen
    dlg.nrt_min = dialog.AddSlider("Min Nr. of Retries", NumberOfRetries_min, 1, 50, 0)
    dlg.astr = dialog.AddCheckbox("Use Autostructure", astr)
    
    dlg.ciw = dialog.AddTextbox("CIs Wiggle", "1 1")
    dlg.deltaThr = dialog.AddSlider("Breaker Delta", deltaThr, 0, 50, 0) 
    
    dlg.OK = dialog.AddButton("OK",1)
    dlg.Cancel = dialog.AddButton("Cancel",0)
    
    if(dialog.Show(dlg) > 0) then
        wjbb = dlg.wjbb.value
        NumberOfRebuilds = dlg.nrb.value
        NumberOfRetries = dlg.nrt.value
        NumberOfRetries2 = dlg.nrt2.value
        Factor = dlg.fact.value
        NumberOfRetries_min = dlg.nrt_min.value
        astr = dlg.astr.value
        
        CIw = mysplit(dlg.ciw.value, " ")
        for m=1,#CIw do
            CIw[m] = tonumber(CIw[m])
        end
        deltaThr = dlg.deltaThr.value
        
        print("Wiggle just BB: " .. tostring(wjbb))
        print("Number of Rebuilds: " .. NumberOfRebuilds)
        print("Number of Retries: " .. NumberOfRetries)
        print("Number of Retries2: " .. NumberOfRetries2)
        print("Retries Factor: " .. Factor)
        print("Min. Number of Retries: " .. NumberOfRetries_min)
        print("Use Autostrucutre: " .. tostring(astr))
        
        CIw_str = ""
        for m=1,#CIw do
            if m < #CIw then
                CIw_str = CIw_str .. tostring(CIw[m]) .. " "
            else
                CIw_str = CIw_str .. tostring(CIw[m]) .. " "
            end
        end
        print("CIs Wiggle: " .. CIw_str)
        print("Breaker Delta: " .. deltaThr)
        
        --print("ScoreMS: " .. Score())

    else
        print ("Cancelled!")
        return
    end
    
    --If something is selected then use only this for rebuild. If nothing is selected then use all segments.
    if (selection.GetCount() == 0) then
        selection.SelectAll()
    end
    
    --Determine the start- and end-inndex of selcted range
    segs = structure.GetCount() --total number of segments
    for m=1,segs do
        if selStart == -1 then
            if (selection.IsSelected(m)) then
                selStart = m
            end
        else
            if selEnd == -1 then
                if (selection.IsSelected(m) == false) then
                    selEnd = m-1
                    break
                end
            end
        end
        
        if m == segs then
            selEnd = segs
        end
    end
    
    --Now the range of the selection is determined. Use this in rebuild!
    
    save.Quicksave(1) --MSadded for reload of initial pose after direct stop

    Retry()
    
    cleanup()
end

function cleanup()
    behavior.SetClashImportance(1)
    save.Quickload(1)
    print("Recipe wrs has finished!")
end

xpcall(main, cleanup)
--main()