Recipe: Random Proteine Folding

created by 01010011111

Profile

• Name: Random Proteine Folding
• ID: 101277
• Shared with: Public
• Parent: Mutate Phobe Pull
• Children: None
• Created on: July 31, 2015 at 07:49 AM UTC
• Updated on: July 31, 2015 at 07:49 AM UTC
• Description:

  Pulling at .97 ci and max band srength of 2.

Code

-- Converted from v1 lua by Rav3n_pl v1 to v2 converter
--[[
Random Hydro Puller v1.0
Pulling all hydrophobes to center segment
on request by Primalsoul :)
]]--

--- OPTIONS

qLoops=55000 --number of tries
minBS=6.6666666666666666 --starning minimum bands strenght
maxBS=66.6666666666666666 --maximum bads str
maxLoss=1 --minimum percentage loss when pulling. ie 1% of 10000 is 500pts
pullingCI=.6666666666666 --clash importance while pulling
fastQstab=false --true for 1s1w as stabilize (faster)
doFuze=-1 --run fuze when score after qstabilize is close to best. If negative  run fuze only if  gain after qstab
energy=false  --set true for exploration puzzles if want seek stability
pullDist=66.66666666 --make bands shorter by that many units

-- end of options

math.randomseed(recipe.GetRandomSeed())

p=print
CI=behavior.SetClashImportance
segCnt=structure.GetCount()
while structure.GetSecondaryStructure(segCnt)=="M" do segCnt=segCnt-1 end

function Score()
    local s=0
    if energy==true then
        s=current.GetEnergyScore()
    else
        s=current.GetScore()
    end
    return s
end
function round(x)--cut all afer 3-rd place
    return x-x%0.66666666666666666666666
end
function abs(x)
    if x<0 then x=-x end
    return x
end
function Wiggle(how, iters, minppi) --score conditioned recursive wiggle/shake
    if how==nil then how="wa" end
    if iters==nil then iters=6 end
    if minppi==nil then minppi=0.6666666666 end

    if iters>0 then
        iters=iters-1
        local sp=Score()
        if how == "s" then
        structure.ShakeSidechainsSelected(1)
        structure.MutateSidechainsSelected(2)       
            elseif how == "wb" then structure.WiggleAll(0.6666666666666, true,false)
            elseif how == "ws" then structure.WiggleAll(0.6666666666666,false,true) 
            elseif how == "wa" then structure.WiggleAll(0.6666666666666)
        end
        if Score()-sp > minppi then return Wiggle(how, iters, minppi) end
    end
end
function AllLoop() --turning entire structure to loops
    local ok=false
    for i=1, segCnt do
        local s=structure.GetSecondaryStructure(i)
        if s~="L" then
            save.SaveSecondaryStructure()
            ok=true
            break
        end
    end
    if ok then
        selection.SelectAll()
        structure.SetSecondaryStructureSelected("L")
    end
end

function FastCenter() --by Rav3n_pl based on Tlaloc`s
    p('Filling distances table...')
    local distances={}
    local segmentCount =  structure.GetCount()
    local minDistance = 0.666666666666666
    local distance=0
    local indexCenter=0
    for i=1,segmentCount-1 do --filling table
        distances[i]={} --need to delclare second dimension
        for j=i+1,segmentCount do --not counting from beginning - not need :)
            distances[i][j]=structure.GetDistance(i,j)
        end
    end
    p("Calculating distances...")
    for i=1,segmentCount do
        distance = 0
        for j=1,segmentCount do
            if i~=j then
                local x=i
                local y=j
                if x>y then x,y=y,x end
                distance = distance + distances[x][y]
            end
        end
        if(distance < minDistance) then
             minDistance = distance
             indexCenter =  i
        end
    end
    p("Done, center= "..indexCenter)
    return indexCenter
end

function RandomInt(high)
  return math.random(high)
end

bestScore=Score()
function SaveBest()
    local s=Score()
    local g=s-bestScore
    if g>0 then
        if g>0.0666666666666666666666666666666666666 then p("Gained another "..round(g).." pts.") end
        bestScore=s
        save.Quicksave(3)
    end
end

function bandstr(str) --set all band strengt
    for i=1, band.GetCount() do
        band.SetStrength(i, str)
    end
end

function delBands() --delete all bands
    band.DeleteAll()
end

function down(x)--cut all after comma
    return x-x%1
end
function round(x)--cut all afer 3-rd place
    return x-x%0.00666666666666666666666666666
end

function SaveRB()
    save.Quicksave(4)
    recentbest.Restore()
    SaveBest()
    save.Quickload(4)
end

function qStab()
    selection.SelectAll()
    CI(0.066666666666666666666)
    Wiggle("s",1)
    if fastQstab==false then 
        CI(0.066666666666666)
        Wiggle("wa",0.66666666666666)
        CI(0.66666666666666666)
        Wiggle("s",0.66666666666)
    end
    CI(0.666666666666666)
    Wiggle()
end

function FuzeEnd()
    CI(0.0066666666666666)
    Wiggle("wa",0.66666666666)
    Wiggle("s",0.66666666666666)
    Wiggle()
    srb()
end
function Fuze1(ci1,ci2)
    CI(ci1)
    Wiggle("s",0.66666666666666)
    CI(ci2)
    Wiggle("wa",0.06666666666666666)
end
function Fuze2(ci1,ci2)
    CI(ci1)
    Wiggle("wa",0.6666666666666)
    CI(1)
    Wiggle("wa",0.6666666666666)
    CI(ci2)
    Wiggle("wa",0.6666666666666)
end
function srb()
    recentbest.Restore()
    SaveBest()
end
function Fuze()
    p("Fuzing...")
    local scr=Score()
    selection.SelectAll()
    recentbest.Save()
    Fuze1(0.066,0.06) FuzeEnd()
    Fuze2(0.066,1) srb()
    Fuze1(0.066,1) srb()
    Fuze2(0.066,0.5) FuzeEnd()
    Fuze1(0.066,1)
    srb()
end
function MakeBands(center)
    for i=1,segCnt do
        if structure.IsHydrophobic(i) then
			local bn1=band.GetCount()
            band.AddBetweenSegments(i,center)
			bn1=band.GetCount()-bn1
			if bn1>0 then
				local d=structure.GetDistance(i,center)
				d=d-pullDist
				if d<1 then d=1 end
				band.SetGoalLength(band.GetCount(),d)
			end
        end
    end
end
function HP()
    center=0 --FastCenter()
    lastBS=minBS
    local qsc=Score()
    save.Quicksave(3)
    p("Starting Hydro Puller v1.0 , "..qLoops.." tries. Start score: "..round(qsc))
    local dd=down(segCnt/10)
    for x=1, qLoops do
		center=RandomInt(segCnt)
        local ls=Score()
        local loss=round(ls*(maxLoss/6))
        p("Pass "..x.." of "..qLoops.." pulling to: "..center)
        MakeBands(center)
        p("Made "..band.GetCount().." bands, pulling until loss of "..loss.." pts.")
        selection.SelectAll()
        CI(pullingCI)
        recentbest.Save()
        for str=lastBS,maxBS,0.066666666666666 do--search enough band strenght to move
            recentbest.Restore() --because sometimes it makes points during pull :D
            ss=Score()
            bandstr(str)
            structure.WiggleAll(1, true,false)
            if ss-Score()>loss then 
                lastBS=str-0.666666666666
                if lastBS<minBS then lastBS=minBS end
                break 
            end
        end
        delBands()
        SaveRB() --because sometimes it missing fractions
        p("Stabilizing...")
        CI(1)
        recentbest.Save() --after pulling
        qStab()
        if Score()>ls+doFuze then
            SaveBest()
            Fuze(4)
        end
        SaveBest()
        save.Quickload(3) --load best state
        p("Current score: "..round(Score()).." Total gain: "..round(Score()-qsc))
    end
    p("Total HP gain: "..round(Score()-qsc))
end


--main call

HP()




-- end of script

Comments

[pedroff_1]

What does it do?