Foldit DRW v4

DRW v4

--[[
    Rav3n_pl Deep Rebuild v4.x LUA V2
    WARNING!
    1) Script uses save slots 3-10!!!
    2) Best score are always in slot 3

Description:
This is a long run re-builder. Idea is to rebuild given/found area so many times to found better position.
Each rebuild is scored on 7 different ways and saved if better.
After rebuild finishes script trying to stabilize and fuze each saved position (up to 7).
Because some positions are best in more than 1 way sometimes it is only 2 potions to stabilize.

]]--

--    All options at end.

p=print
function CI(c)
    if CapCI==true then
        if c>maxCI then
            c=maxCI
        end
    else
        c=c*maxCI
    end
    behavior.SetClashImportance(c)
end

segCnt=structure.GetCount()
while structure.GetSecondaryStructure(segCnt)=="M" do segCnt=segCnt-1 end
function filtersOn()
    if filters then
        behavior.SetSlowFiltersDisabled(false)
    end
end
function filtersOff()
    if filters then
        behavior.SetSlowFiltersDisabled(true)
    end
end
function Score()--return score, exploration too
    filtersOn()
    local s=0
    if energy then
        s=current.GetEnergyScore()
    else
        s=current.GetScore()
    end
    filtersOff()
    return s
end

function round(x)--cut all afer 3-rd place
    return x-x%0.001
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=0.1 end

    if iters>0 then
        iters=iters-1
        local sp=Score()
        if how == "s" then structure.ShakeSidechainsSelected(1)
            elseif how == "wb" then structure.WiggleAll(2, true,false)
            elseif how == "ws" then structure.WiggleAll(2,false,true)
            elseif how == "wa" then structure.WiggleAll(2)
        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 SelectAround(ss,se,radius,nodeselect)
    if nodeselect~=true then selection.DeselectAll() end
    for i=1, segCnt do
        for x=ss,se do
            if structure.GetDistance(x,i)<radius then selection.Select(i) break end
        end
    end
end
function qStab()
    CI(0.1)
    Wiggle("s",1)
    selection.SelectAll()
    if fastQstab==false then
        CI(0.4)
        Wiggle("wa",1)
        CI(1)
        Wiggle("s",1)
    end
    CI(1)
    Wiggle()
end

function FuzeEnd()
    CI(1)
    Wiggle("wa",1)
    Wiggle("s",1)
    Wiggle()
    SaveBest()
end
function Fuze1(ci1,ci2)
    CI(ci1)
    Wiggle("s",1)
    CI(ci2)
    Wiggle("wa",1)
end
function Fuze2(ci1,ci2)
    CI(ci1)
    Wiggle("wa",1)
    CI(1)
    Wiggle("wa",1)
    CI(ci2)
    Wiggle("wa",1)
end
function reFuze(scr,slot)
    local s=Score()
    if s<scr then
        save.Quickload(slot)
    else
        scr=s
        save.Quicksave(slot)
    end
    return scr
end
function Fuze(slot)
    local scr=Score()
    selection.SelectAll()
    recentbest.Save()
    Fuze1(0.3,0.6) FuzeEnd()
    scr=reFuze(scr,slot)
    Fuze2(0.3,1) SaveBest()
    scr=reFuze(scr,slot)
    Fuze1(0.05,1) SaveBest()
    scr=reFuze(scr,slot)
    Fuze2(0.7,0.5) FuzeEnd()
    scr=reFuze(scr,slot)
    Fuze1(0.07,1) SaveBest()
    reFuze(scr,slot)
    recentbest.Restore()
    SaveBest()
end

function Sort(tab,items) --BACWARD bubble sorting - lowest on top, only needed items
    for x=1,items do --items do
        for y=x+1,#tab do
            if tab[x][1]>tab[y][1] then
                tab[x],tab[y]=tab[y],tab[x]
            end
        end
    end
    return tab
end
function FindWorst()
    if sEnd==nil then sEnd=segCnt end
    p("Searching worst scoring parts of len "..len)
    wrst={}
    for i=sStart,sEnd-len+1 do
        local s=getAreaScore(i,i+len-1,scrPart)
        wrst[#wrst+1]={s,i}
    end
    wrst=Sort(wrst,reBuild)
    areas={}
    local rb=reBuild
    if rb>#wrst then rb=#wrst end
    for i=1,rb do
        local w=wrst[i]
        local ss=w[2]
        areas[#areas+1]={ss,ss+len-1}
    end
end

bestScore=Score()
function SaveBest()
    local g=Score()-bestScore
    if g>0 then
        if g>0.01 then p("Gained another "..round(g).." pts.") end
        bestScore=Score()
        save.Quicksave(3)
    end
end
function localRebuild(maxiters)
    if maxiters==nil then maxiters=3 end
    local s=Score()
    local i=0
    repeat
        i=i+1
        if i>maxiters then break end
        structure.RebuildSelected(i)
    until Score()~=s
    if Score()~=s then return true else return false end
end
function ReBuild(ss,se,tries)
    Clear() --reser score tables
    if ss>se then ss,se=se,ss end --switch if needed
    p("DR area "..ss.."-"..se.." "..tries.." times. Wait... Current score: "..round(Score()))
    selection.DeselectAll()
    CI(rebuildCI)
    selection.SelectRange(ss,se)
    if rbSkip> 0 then
        p("Skipping "..rbSkip.." positions...")
        structure.RebuildSelected(rbSkip)
        p("Now scoring rebuilds.")
    end
    for try=1,tries do -- perform loop for number of tries
        CI(rebuildCI)
        local done=localRebuild()
        SaveBest()
        if done==true and doShake==true then
            CI(shakeCI)
            Save(ss,se)
            if doMutate==true then
                structure.MutateSidechainsSelected(1)
            else
                Wiggle("s",1)
            end
            SaveBest()
        end
        if done==true then Save(ss,se) end
    end
    CI(1)
end

function getPartScore(segments,attr)--using partial scoring
    local score = 0
    for i=1,#attr do
        score =  score + current.GetSegmentEnergySubscore(segments,attr[i])
    end
    return score
end
function getAreaScore(ss,se,attr)
    local s=0
    if attr~=nil then --local scoring
        for i=ss,se do
            s=s+getPartScore(i,attr)
        end
    else --total segment scores
        for i=ss,se do
            s=s+current.GetSegmentEnergyScore(i)-current.GetSegmentEnergySubscore(i,'reference') --ignore reference part
        end
    end
    return s
end
Scores={} --{save_no,points}
function Clear()
    Scores={
    {10,-99999999},
    {9,-99999999},
    {8,-99999999},
    {7,-99999999},
    {6,-99999999},
    {5,-99999999},
    {4,-99999999},
    }
    slotScr={}
end
function Save(ss,se) --there you can change scoring methods for each save
    local scr=
    {
    {10,getAreaScore(ss,se,{'backbone'})},
    {9,getAreaScore(ss,se,{'sidechain'})},
    {8,getAreaScore(ss,se,{'clashing'})},
    {7,getAreaScore(ss,se,{'hiding'})},
    {6,getAreaScore(ss,se,{'bonding'})},
    {5,getAreaScore(ss,se)},
    {4,Score()}
    }
    for i=1,#Scores do
        local s=scr[i][2]
        if s>Scores[i][2] then
            local slot=scr[i][1]
            save.Quicksave(slot) --p("Saved slot ",slot," pts" ,s) --debug
            Scores[i][2]=s
        end
    end
    SaveBest()
end

slotScr={}
function ScoresCheck(slot)
    save.Quickload(slot)
    local s=Score()
    local ok=true
    if #slotScr > 0 then
        for i=1,#slotScr do
            if slotScr[i]==s then ok=false break end
        end
    end
    slotScr[#slotScr+1]=s
    return ok
end
function PrintAreas()
    if #areas<19 then
        local a=""
        local x=0
        for i=1,#areas do
            x=x+1
            a=a..areas[i][1].."-"..areas[i][2].." "
            if x>6 then
                p(a)
                a=""
                x=0
            end
        end
        if x>0 then p(a) end
    else
        p("It is "..#areas.." places, not listing.")
    end
end
function AddLoop(sS)
    local ss=sS
    local ssStart=structure.GetSecondaryStructure(ss)
    local se=ss
    for i=ss+1,segCnt do
        if structure.GetSecondaryStructure(i)==ssStart then se=i
        else break end
    end
    if se-ss+2>minLen and loops==true then
        areas[#areas+1]={ss,se}
    end
    return se
end

function AddOther(sS)
    local ss=sS
    local ssStart=structure.GetSecondaryStructure(ss)

    local se=ss
    if ss>1 then
        for i=ss-1,1,-1 do --search bacward for start
            local sec=structure.GetSecondaryStructure(i)
            if sec=="L" then ss=i
            else break end
        end
    end
    if se<segCnt-1 then --now forward to find end
        local change=false
        repeat
            se=se+1
            if se==segCnt then break end
            local sec=structure.GetSecondaryStructure(se)
            if change==false then
                if sec~=ssStart then change=true end
            end
        until change==true and sec~="L"
        if se<segCnt then se=se-1 end
    end
    if sheets==false and ssStart=="E" then return se end
    if helices==false and ssStart=="H" then return se end
    if se-ss+2>minLen then
        areas[#areas+1]={ss,se}
    end
    return se
end
function FindAreas()
    if loops then
        local done=false
        local ss=0
        repeat--loops
            ss=ss+1
            local ses=structure.GetSecondaryStructure(ss)
            if ses=="L" then
                ss=AddLoop(ss)
            end
            if ss==segCnt then done=true end
        until done~=false
    end
    if sheets or helices then
        local done=false
        local ss=0
        repeat--other
            ss=ss+1
            local ses=structure.GetSecondaryStructure(ss)
            if ses~="L" then
                ss=AddOther(ss)
            end
            if ss==segCnt then done=true end
        until done~=false
    end
end
function DeepRebuild()
    if sEnd==nil then sEnd=segCnt end
    local ss=Score()
    if struct==false then AllLoop() end
    save.Quicksave(3)
    p("DeepRebuild started at score: "..round(ss))
    for i=1,#areas do
        local ss=Score()
        local s=areas[i][1]
        local e=areas[i][2]
        ReBuild(s,e,rebuilds)
        for r=1,#Scores do
            slot=Scores[r][1]
            if ScoresCheck(slot) then
                p("Stabilizing slot "..slot)
                SelectAround(s,e,12) --local shake after rebuild
                qStab()
                save.Quicksave(slot)
                SaveBest()
            end
        end
        save.Quickload(4)
        recentbest.Save()
        for i=5,10 do
            save.Quickload(i)
        end
        recentbest.Restore()
        p("Fuzing best position.")
        save.Quicksave(4)
        Fuze(4)
        SaveBest()
        save.Quickload(3)
        if breakOnPoints and Score()>ss then break end --break if points found
    end
    p("DeepRebuild gain: "..round(Score()-ss))
    if struct==false then save.LoadSecondaryStructure() end
end
function DRcall(how)
    if filters then filtersOff() end
    if sEnd==nil then sEnd=segCnt end
    if how=="drw" then
        for i=minLen,maxLen do --search from minl to maxl worst segments
            len=i
            FindWorst() --fill areas table. Comment it if you have set them by hand
            PrintAreas()
            DeepRebuild()
        end
    elseif how=="fj" then --DRW len cut on pieces
        FindWorst() --add to areas table worst part
        areas2={}
        for a=1,#areas do
            local s=areas[a] --{ss,se}
            local ss=s[1] --start segment of worst area
            local se=s[2] --end segment of worst area
            for i=ss,se do
                for x=1,len do
                    if i+x<=se then
                        areas2[#areas2+1]={i,i+x}
                    end
                end
            end
        end
        areas=areas2
        PrintAreas()
        DeepRebuild()
    elseif how=="all" then
        areas={}
        for i=minLen,maxLen do
            for x=sStart,sEnd do
                if i+x-1<=sEnd then
                    areas[#areas+1]={x,x+i-1}
                end
            end
        end
        PrintAreas()
        DeepRebuild()
    elseif how=="simple" then
        FindWorst()
        PrintAreas()
        DeepRebuild()
    elseif how=="areas" then
        areas={}
        FindAreas()
        PrintAreas()
        DeepRebuild()
    end
    if filters then filtersOn() end
end
--[[
    USAGE
1. 'drw' - need 'minLen' and 'maxLen'; finding worst scores by len between that 2
2. 'fj' - need 'len'; searching len then cutting in pieces 2->len and rebuilds pieces
3. 'all' - need 'minLen' and 'maxLen'; rebuilding ENTIRE protein (from min to max) like in WalkinRebuild script
4. 'simple' - need 'len'; find and rebuild worst scoring parts of that length
5. 'areas' - need secondary structure set and 'true' on at least one of structure
]]--
----------------- options below VVVV

normal=true --set false for exploration if want to explore
filters=false --true --if true filters are enabled only for scoring

areas={ --start segment, end segment. use for last line call
--{1,10},
--{20,30},
--{32,35},
}

scrPart=nil --{'backbone','sidechain','clashing'} --change there to find worst scoring parts by partial scoring

--options for (5)"areas" setting
loops=true --rebuild loops alone
sheets=false --rebuild sheets + surrounding loops
helices=true --false --rebuild helices + surrounding loops

breakOnPoints=true --breaking rebuild after successful one to find new worst

doShake=true --false --shake (or mutate) rebuild area (only!) every rebuild, slowing down process
doMutate=false --true --mutate instead of shake when rebuild
shakeCI=0.11 --clash importance while shaking or mutating

maxCI=1 --0.5 --maximum Clash Importance
CapCI=false --false=use maxci as multiplier, true=just cap it to maxci

struct=false --set in all loop (if true work in structure mode)

fastQstab=true --false --if true faster stabilize, but longer

sStart=1 --start segment to search worst
sEnd=segCnt --end segment to search worst

reBuild=7 --up to worst parts to look at
rebuilds=15 --how many rebuilds to try, set at least 10!
rbSkip=0 --skip that many rebuilds b4 scoring (for aunt_deen) ;]
rebuildCI=0 --clash importance while rebuild


len=6 --find worst segments part
minLen=3 --or specify minimum len
maxLen=4 --and maximim len

while true do --uncomment method/s you want to use
-- DRcall("areas")
 DRcall("drw")
-- DRcall("fj")
-- DRcall("all")
-- DRcall("simple")
-- DeepRebuild() --if set "areas" above by hand
    reBuild=reBuild+3 --three worst places more every loop
end


-- end of script