Recipe: QuakeR & BWF v2.5.7

created by ZeroLeak7

Profile

• Name: QuakeR & BWF v2.5.7
• ID: 109074
• Shared with: Public
• Parent: QuakeR & BWF v2.5.5
• Children:
  • QuakeR & BWF v2.5.8
• Created on: June 13, 2025 at 12:32 PM UTC
• Updated on: June 13, 2025 at 19:59 PM UTC
• Description:

  QuakeR & BWF v2.5.7 + better shake and wiggle ci in Fuze + GUI + reverse algo + Filter Disabled + BandFuze.

Code

--QuakeR - a randomized Quake
recipeTitle='QuakeR & BWF v2.5.7 '

--v1.0 combined two recpies QuakeR v5 with mutate & Bravo BWF v1.1
-- updated and changed some functions!
-- future plans more settings in the gui
-- created 2025-05-22 ZeroLeak7

-- QuakeR & BWF v1.5
-- updated 28 May 2025 ZeroLeak7
-- No Shake! or Shake! two Buttons option in the gui and some optimizations

-- QuakeR & BWF v2.0 Bugfixing and some tweaks
-- updated & released 4 June 2025

-- Quaker & BWF v2.5 combined with BandFuze.
-- updated & released 5 June 2025

-- QuakeR & BWF v2.5.1
-- updated & released 12 June 2025

-- QuakeR & BWF v2.5.7
-- updated & released 13 June 2025
-- bugfixing
--[[
Based on "Quake" by Grom

v2.51 -- update 2011-01-15 rav3n_pl
v3.0 -- update 2011-04-18 rav3n_pl
v4.0 -- updated 27 Dec 2014 GaryForbis
v4.5 -- updated 2019-12-30 ZeroLeak7
v5.0 -- updated 2019-12-31

  -converted to script v2
  -band hydrophobes to beta carbon
  -clean up on early exit
  -better shake and wiggle ci in Fuze and with mutate now
  -updated with a gui
]]

-- original -- behavior wiggle fuze v1  by Bruno Kestemont

--Bravo BWF
--v1 i did a brute force of all single variable behaivor wiggle variations that were reasonable, this script includes all gains that were >0.1
--      it's just a potential script that might see some gains. totally experimental.
--      just a small script that uses recipe scoring mods. works well on ligand / small molecule placement
--v1.1 fixed glitch on Behavior importance

--Wiggle all
Best_Score_slot_num = 1 -- quick save slot for best score
save.Quicksave(Best_Score_slot_num)   --save starting score as best score saved in quick save 1

BestScore = current.GetScore()
StartScore = BestScore
BestBonus = filter.GetBonusTotal()
StartBonus = BestBonus
Importance = 3
global_clashing_importance = 1
behavior_string = "starting"
Behavior_value = 1
function floor3(x)--cut at 3rd decimal place
    return x-x%0.001
end
print("Make sure RECIPE SCORE MODDING")
print("is checked before running!")

  print("----------------------------------------------------------------------------")
  print("Starting "..recipeTitle)
  print("----------------------------------------------------------------------------")
  print("Start score: "..floor3(StartScore))
save.SaveSecondaryStructure()

function SaveBest()
    local ss= current.GetScore()
    local g = ss - BestScore
    local tb = filter.GetBonusTotal()
    local bg = tb - BestBonus --dont let the bonus score decrease
    if g > 0 then --and bg >= 0 then        -- removed bonus requirements
        
        --if g > 0.1 then
            print(behavior_string .. Importance)
            print("Iteration length: " , iteration_variable , "  CI: " , global_clashing_importance)
            print("Gained another  " ..floor3(g).. " Score: "..floor3(ss).. " Bonus: "..tb)
            print("Total Gain: "..floor3(ss-StartScore))
        --end
        BestScore= ss
        BestBonus = tb
        save.Quicksave(Best_Score_slot_num) --best score saved in quick save 1
        save.Quickload(Best_Score_slot_num) --load best state
    else 
        --print(":( no gain")
    end
    return ss-StartScore
end

function SidechainsHbondFuze()
    --print("SidechainHbond")
    behavior_string= "SidechainHbond: "
    recentbest.Save()
    behavior.SetClashImportance(global_clashing_importance)
    behavior.SetSidechainHBondImportance(Importance)
    structure.WiggleAll(iteration_variable,true,true) -- wa
    iteration_variable=iteration_variable*2
    Behavior_reset()
    structure.WiggleAll(25,true,true)
    is_recent_best_better()
    SaveBest()
    --behavior.SetSidechainHBondImportance(1)
end

function BackboneHbondFuze()
    --print("BackboneHbond")
    behavior_string= "BackboneHbond: "
    recentbest.Save()
    behavior.SetClashImportance(global_clashing_importance)
    behavior.SetBackboneHBondImportance(Importance)
    structure.WiggleAll(iteration_variable,true,true) -- wa
    iteration_variable=iteration_variable*2
    Behavior_reset()
    structure.WiggleAll(25,true,true)
    is_recent_best_better() 
    SaveBest()
    --behavior.SetBackboneHBondImportance(1)
end

function PairWiseFuze()
    --print("PairWise")
    behavior_string= "PairWise: "
    recentbest.Save()
    behavior.SetClashImportance(global_clashing_importance)
    behavior.SetPairwiseImportance(Importance)
    structure.WiggleAll(iteration_variable,true,true) -- wa
    iteration_variable=iteration_variable*2
    Behavior_reset()
    structure.WiggleAll(25,true,true)
    is_recent_best_better()
    SaveBest()
    --behavior.SetPairwiseImportance(1)
end

function PackingFuze()
    --print("Packing")
    behavior_string= "Packing: "
    recentbest.Save()
    behavior.SetClashImportance(global_clashing_importance)
    behavior.SetPackingImportance(Importance)
    structure.WiggleAll(iteration_variable,true,true) -- wa
    iteration_variable=iteration_variable*2
    Behavior_reset()
    structure.WiggleAll(25,true,true)
    is_recent_best_better()
    SaveBest()
    --behavior.SetPackingImportance(1)
end

function HidingFuze()
    --print("Hiding")
    behavior_string= "Hiding: "
    recentbest.Save()
    behavior.SetClashImportance(global_clashing_importance)
    behavior.SetHidingImportance(Importance)
    structure.WiggleAll(iteration_variable,true,true) -- wa
    iteration_variable=iteration_variable*2
    Behavior_reset()
    structure.WiggleAll(25,true,true)
    is_recent_best_better()
    SaveBest()
    --behavior.SetHidingImportance(1)
end

function ClashingFuze()
    --print("Clashing importance 0.9")
    behavior_string= "Clash: "
    recentbest.Save()
    --behavior.SetClashImportance(0.9)
    behavior.SetClashImportance(global_clashing_importance)
    structure.WiggleAll(iteration_variable,true,true) -- wa
    iteration_variable=iteration_variable*2
    Behavior_reset()
    structure.WiggleAll(25,true,true)
    is_recent_best_better()
    SaveBest()
    --behavior.SetClashImportance(1)
end

function DensityFuze()
    --print("Density")
    behavior_string = "Density: "
    recentbest.Save()
    behavior.SetClashImportance(global_clashing_importance)
    behavior.SetDensityImportance(Importance)
    structure.WiggleAll(iteration_variable,true,true) -- wa
    iteration_variable=iteration_variable*2
    Behavior_reset()
    structure.WiggleAll(25,true,true)
    is_recent_best_better()
    SaveBest()
    --behavior.SetDensityImportance(1)
end


recent_best_count=0

function is_recent_best_better()  --sometime recent best is better than settled score
    local score = current.GetScore()
    recentbest.Restore()
    recent_best_score = current.GetScore()
    if (recent_best_score>score and recent_best_score > BestScore) then
        print("Recent best restored")
        structure.WiggleAll(10,true,true) 
        if (recent_best_count<4) then    --infinite recursion != infinite gain. breaks on 4 failed attemps. might get triggered many times
            recent_best_count = recent_best_count + 1
            print ("recent_best_count:  " .. recent_best_count .. " of 5")
            is_recent_best_better()         --fixes a bug where the score goes down with these settings
        end
        
        score = current.GetScore()
        if (score < recent_best_score ) then
            recentbest.Restore()
        end
    end
    recent_best_count=0
end

function Behavior_reset()
    behavior.SetClashImportance(1)
    behavior.SetHidingImportance(1)
    behavior.SetPackingImportance(1)
    behavior.SetPairwiseImportance(1)
    behavior.SetBackboneHBondImportance(1)
    behavior.SetSidechainHBondImportance(1)
    behavior.SetDensityImportance(1)
end

function Bravo_BWF(BWF_string,Behavior_value,Iterationlength,CI)
    Importance = Behavior_value
    iteration_variable = Iterationlength
    global_clashing_importance = CI
    
    if (BWF_string== "SidechainHbond:") then
        SidechainsHbondFuze()
    elseif (BWF_string== "BackboneHbond:") then
        BackboneHbondFuze()
    elseif (BWF_string== "PairWise:") then
        PairWiseFuze()
    elseif (BWF_string== "Packing:") then
        PackingFuze()
    elseif (BWF_string== "Hiding:") then
        HidingFuze()
    elseif (BWF_string== "Density:") then
        DensityFuze()
    elseif (BWF_string== "Clash:") then
        ClashingFuze()
    else
        print("error Bravo_BWF: BWF_string: ".. BWF_string)
    end
end

-- variables users probably don't want to play with
USENORMALSCORE  = true

InitialScore = 0.0 -- not important: will be reinitialized in InitializePuzzleState( )
StartTime = 0 -- not important: will be reinitialized in InitializePuzzleState( )
CurrentBestScore = 0 -- not important: will be reinitialized in InitializePuzzleState( )

-- Globals
 loop_starts = {}
 loop_ends  = {}
 n_loops = 0
 n_residues = 0

IterationMultiplier = 1.2  --  2.4 

ItMu = IterationMultiplier 
if ItMu<=0 then ItMu=1 end

nSegs=structure.GetCount()
p=print
p("")

function Test()
    recentbest.Save()
	sci=(math.random(cival*100)/100)
	setCI(sci)
	if (local_shake == true) then
	global_clashing_importance = sci
	p(" Shake CI:", sci)
	p("Shake!...")
	wig("s") Check()
	end
	print ("Density: Fuze...")
    Bravo_BWF("Density:",3,2,0.07)
    Check()
	setCI(cival)
	global_clashing_importance = cival
	wig() Check()
	setCI(cival/2)
	global_clashing_importance = cival
	wig("wa",5) Check()
	setCI(cival)
	global_clashing_importance = cival
	wig() Check()
    qStab(2,1)
	setCI(cival)
	global_clashing_importance = cival
	wig() Check()
	setCI(cival/2)
	global_clashing_importance = cival
	wig("wa",5) Check()
	setCI(cival)
	global_clashing_importance = cival
	wig() Check()
    recentbest.Restore() 
    Check()
    current_Score = current.GetScore()
if (fuzing == true) then
    if fuzt<=0 then  
    	if score()>=(bestscore+fuzt) then
    	    recentbest.Save()
    	    SaveBest2() -- save best score
       	    p("Fuzing...")
            Fuzit()
            if (current.GetScore()-startscore) <= 0 then
            recentbest.Restore()
            save.Quickload(2) --load initial state
            else
            recentbest.Restore()
            save.Quickload(1)
            end
            current_Score = current.GetScore()
        end
    else 
    	if score()>=(bestscore+FF) then
    	    p("Fuzing...")
    	    recentbest.Save()
    	    SaveBest2() -- save best score
            Fuzit()
            if (current.GetScore()-startscore) <= 0 then
            recentbest.Restore()
            save.Quickload(2) --load initial state
            else
            recentbest.Restore()
            save.Quickload(1)
            end
            current_Score = current.GetScore()
        end 
    end
else
    current_Score = current.GetScore()
    is_recent_best_better() -- check if recent best is better than current score
    SaveBest2() -- save best score
    if current_Score < bestscore then
        print("Current score is lower than best score. ")
        print("Loading best state.")
        recentbest.Restore() --restore best state
        save.Quickload(1)
    else
        print("Current score is better than best score. ")
        print("Saving current state.")
        recentbest.Save() --save current state
        save.Quicksave(1) 
    end
end
end
 
function residues_range ()
	selection.SelectAll()
	structure.SetSecondaryStructureSelected("L")
end

function GetLoops ()

within_loop = false
for i = 1, n_residues do
if ( structure.GetSecondaryStructure ( i ) == "L" and structure.IsLocked(i) == false ) then
if ( within_loop == false ) then    
-- start of a new loop
within_loop = true    
 n_loops = n_loops + 1
 loop_starts [ n_loops ] = i           
 end
 elseif ( within_loop == true ) then            
 -- end of a loop
 within_loop = false
 loop_ends [ n_loops ] = i -1
 end
 end    -- for i
 if ( within_loop == true ) then
 loop_ends [ n_loops ] = n_residues
 end
 end

function rounding2(x)--cut at 2nd decimal place
    return x-x%0.01
end

function score()
return current.GetScore() 
end

function SaveBest2()
    local ss= current.GetScore()
    local g = ss - BestScore
    local tb = filter.GetBonusTotal()
    local bg = tb - BestBonus --dont let the bonus score decrease
    if g > 0 then --and bg >= 0 then        -- removed bonus requirements
        
        --if g > 0.1 then
            print("Iteration length: " , iteration_variable , "  CI: " , global_clashing_importance)
            print("Gained another  " ..floor3(g).. " pts. new Score: "..floor3(ss))
            print("Bonus: "..tb)
            print("Total Gain: "..floor3(ss-StartScore).." pts.")
        --end
        BestScore= ss
        BestBonus = tb
        save.Quicksave(Best_Score_slot_num) --best score saved in quick save 1
        save.Quickload(Best_Score_slot_num) -- load best state
    else 
        --print(":( no gain")
    end
    return ss-StartScore
end

function InitializePuzzleState() --function by ZeroLeak7
    InitialScore = score()
    CurrentBestScore = InitialScore
    Starttime = os.time()
    Endtime = puzzle.GetExpirationTime()
    timeLeft=os.difftime(Endtime,Starttime)/3600
    tminutes=math.floor(timeLeft)
    timeshift=(timeLeft-tminutes)*60
    print("Remaining time: "..string.format("%.0f", timeLeft).." hour/s "..math.floor(timeshift).." minute/s")
end

function Wiggle(how, iters, minppi, shakeiters) --score conditioned recursive wiggle/shake
    iteration_variable = iters
    if how==nil then how="wa" end
    if iters==nil then iters=3 end
    if minppi==nil then minppi=0.1 end
    if shakeiters==nil then shakeiters=1 end

    if iters>0 then
        local sp=score()
        if how == "s" then 
            structure.ShakeSidechainsAll(shakeiters) return 0
            elseif how == "wb" then structure.WiggleAll(iters,true,false)
            elseif how == "ws" then structure.WiggleAll(iters,false,true)
            elseif how == "wa" then structure.WiggleAll(iters,true,true)
        end
        if score()-sp > minppi then return Wiggle(how, iters, minppi, shakeiters) end
    end
end

function wig(how, it, iters, minppi)
iteration_variable = it
behavior.SetSlowFiltersDisabled(true) 
if how==nil then how="wa" end
if minppi==nil then minppi=2 end
if iters==nil then iters=2 end 
if it==nil then it=10*ItMu end 
it=math.ceil(it)
if iters>0 then 
iters=iters-1 
local sp=score() 
if how == "s" then structure.ShakeSidechainsAll(1) return 0
	elseif how == "wb" then structure.WiggleAll(it,true,false)
	elseif how == "ws" then structure.WiggleAll(it,false,true) 
	elseif how == "wa" then structure.WiggleAll(it)
end
if score()-sp > minppi and how ~= "s" then return wig(how, it, iters, minppi) end 
end 
 behavior.SetSlowFiltersDisabled(false) 
end

function qStab(iters, shakeiters)
    iteration_variable = iters*2
    behavior.SetClashImportance(0.1)
    global_clashing_importance = 0.1
    Wiggle("wa",iters)
    if fastQstab==false then 
        behavior.SetClashImportance(0.02)
        global_clashing_importance = 0.02
        Wiggle("wa",iters)
        behavior.SetClashImportance(1)
        global_clashing_importance = 1
        Wiggle("wa",iters*12)
    end
    behavior.SetClashImportance(1)
    global_clashing_importance = 1
    Wiggle("wa",iters)
        if (local_shake == true) then
            print("Shake!...")
            Wiggle("s",shakeiters)
            iteration_variable = shakeiters
        end
    closetobest = bestscore-current.GetScore()
    return SaveBest2()
end

function reFuze(scr)
    local s=score()
    if s<scr then 
        recentbest.Restore()
    else
        scr=s
        recentbest.Save()
    end
    return scr
end

function Fuze1(ci1, ci2, iters, shakeiters)
    iteration_variable = iters*2
    behavior.SetDensityImportance(3)
    behavior.SetClashImportance(ci1)
    global_clashing_importance = ci1
    Wiggle("wa",iters+22)
    Behavior_reset()
    Wiggle("wa",iters+22)
    behavior.SetClashImportance(ci2)
    global_clashing_importance = ci2
    Wiggle("wa",iters+22)
    behavior.SetClashImportance(0.88)
    global_clashing_importance = 0.88
    if (local_shake == true) then
        print("Shake!...")
    Wiggle("s",shakeiters)
    end
end
function Fuze2(ci1, ci2, iters)
    iteration_variable = iters*2
    behavior.SetClashImportance(ci1)
    global_clashing_importance = ci1
    Wiggle("wa",iters)
    behavior.SetClashImportance(0.07)
    global_clashing_importance = 0.07
    Wiggle("wa",iters)
    behavior.SetClashImportance(ci2)
    global_clashing_importance = ci2
    Wiggle("wa",iters)
end
function FuzeEnd(iters, shakeiters)
    iteration_variable = iters*2
    print("FuzeEnd")
    behavior.SetClashImportance(1)
    global_clashing_importance = 1
    Wiggle("wa",iters)
    behavior.SetClashImportance(0.07)
    global_clashing_importance = 0.07
    Wiggle("wa",iters)
    behavior.SetClashImportance(1)
    global_clashing_importance = 1
    Wiggle("wa",iters)
    behavior.SetClashImportance(0.88)
    global_clashing_importance = 0.88
    if (local_shake == true) then
        print("Shake!...")
    Wiggle("s",shakeiters)
    iteration_variable = shakeiters
    end
    SaveBest2()
end

function Fuzit()
  Sf1=math.random(-100,100)
  if Sf1>=0 then Sf=false
  else Sf=true end
  Fuze()
end

function Check()
  if (bestscore < score()) then
	  gain = score() - bestscore
	  bestscore = score()
  save.Quicksave(1)
  save.Quickload(1)
  p(" ",cut(gain),"pts.")
  else
	 gain = 0
  end 
end

function Fuze()
    local scr=score()
    print("Fuze1")
    Fuze1(0.01,1,3,1)
    SaveBest2()
    FuzeEnd(2, 1)
    print("reFuze")
    qStab(2,1)
    scr=reFuze(scr)
    print("Fuze2")
    Fuze2(0.3,1,2) 
    SaveBest2()
    print("reFuze")
    scr=reFuze(scr)
    print("Fuze1")
    Fuze1(0.05,1,2,1) 
    SaveBest2()
    print("reFuze")
    qStab(2,1)
    scr=reFuze(scr)
    print("Fuze2")
    Fuze2(0.7,0.5,2) 
    FuzeEnd(2, 1)
    print("reFuze")
    scr=reFuze(scr)
    print("Fuze1")
    Fuze1(0.07,1,2,1) 
    SaveBest2()
    print("reFuze")
    qStab(2,1)
    scr=reFuze(scr)
end

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

function Result()
    
    behavior.SetSlowFiltersDisabled(false) 
    recentbest.Restore() Check()
    save.Quickload(1)
    Delbands()
    Tgain = (bestscore-startscore)
    if Tgain<0.008 then
    p(" No change..  :/  ")
    else
    p(" Startscore: "..cut(startscore))
    p(" Score: "..cut(score()))
    p(" Total gain: "..cut(Tgain).." pts.")
    end
    setCI(cival)
end

function bandpull(minBS,maxBS)
	if KB then band.EnableAll() end 
    local ss=score()
    local perc=math.random(80,200)/100
    local loss=((perc*ss)/100)
    --p(" Min. loss: "..perc.."%, "..cut(loss),"points.")
    local lastBS=minBS
        for str=lastBS,maxBS, 0.1 do  
    if KBSTR then
    local NNbands = band.GetCount()
        for i=oldbands+1, NNbands do
        band.SetStrength(i, str)
        end
    else
        for i=1, band.GetCount() do
        band.SetStrength(i, str)
        end
    end
	wig('wb',5,1,500)
	if (ss-score()>=loss) or (score()>bestscore+1) then
		if band.GetCount()>(nSegs/10)*2 then
	lastBS=str-0.1
		if lastBS<minBS then lastBS=minBS end
	else
	lastBS=minBS
		end
		 break
		end	end 
end

function bandage()
    if bloat==true then
    if KBSTR then
    local NNbands = band.GetCount()
        for i=oldbands+1, NNbands do
    band.SetGoalLength(i,band.GetLength(i)+4)
        end
    else
        for i=1, band.GetCount() do
    band.SetGoalLength(i,band.GetLength(i)+4)
        end
    end
    else
    if KBSTR then
    local NNbands = band.GetCount()
        for i=oldbands+1, NNbands do
    local leng=band.GetLength(i)
    local perc=math.random(20,50)
    local loss=((perc*leng)/100)
    band.SetGoalLength(i,band.GetLength(i)-loss)
        end
    else
        for i=1, band.GetCount() do
    local leng=band.GetLength(i)
    local perc=math.random(20,50)
    local loss=((perc*leng)/100)
    band.SetGoalLength(i,band.GetLength(i)-loss)
        end
    end
    end 
end 

function spacebands(amnt)
    local zeBands=math.random(amnt)+Qbands
        if zeBands<1 then 
        zeBands = 1 
        end
    while band.GetCount()<zeBands do
            segO = math.random(nSegs)
            OsegC=1
        while structure.IsLocked(segO)==true do 
                segO=math.random(nSegs)
                OsegC=OsegC+1
            if OsegC>25 then 
                break 
            end 
        end
            if ZL==true then
                rho=0.2
            else 
                rho=math.random(10)
            end
            theta = math.random(100,314.159)/100
            phi = math.random(100,314.159)/100
            if phi<1 then phi=phi+1 end
            if theta<1 then theta=theta+1 end 
        if segO<=nSegs and segO>=1 then
            if segO==nSegs then
            segX = segO-1
            segY = segO-2
            elseif segO==1 then
            segX = segO+1
            segY = segO+2
            else
            segX = segO-1
            segY = segO+1
            end
            if segX>nSegs then segX=nSegs-1 end
            if segY>nSegs then segY=nSegs-1 end
            if segY<1 then segY=1 end
            if segX<1 then segX=1 end
            --[[
            p(segX,"X")
            p(segY,"Y")
            p(segO,"O")
            p(theta,"theta")
            p(phi,"phi")
            ]]
            lb=band.Add(segO, segX, segY, rho, theta, phi)
            --local lb=band.GetCount()
            if ZL==true then
                band.SetGoalLength(lb,math.random(1))
                band.SetStrength(lb,math.random(10))
            else
                band.SetGoalLength(lb,math.random(band.GetLength(lb)*2))
            end 
        end 
    end 
end

function Delbands()
    freshbands = band.GetCount()
    for h = oldbands, freshbands-1 do
        band.Delete(oldbands+1)
    end 
end

cival=behavior.GetClashImportance()
if cival<0.1 then cival = 1 end
oldbands = 0
oldbands = band.GetCount()
Qbands = 0


function PullingQuakeR(x,ix,iy,ql,rev)
        print("Pass "..tostring(x).." of "..tostring(ql))
        local start=math.floor(math.random(segCnt/10))
        local len=math.floor(math.random(segCnt/2-5))+10
        local step=math.floor(math.random((iy-ix)/10,((iy-ix)/10)+10))
        local step2=math.floor(math.random(((iy-ix)/10)-10,(iy-ix)/10))
        
        Delbands()
        if not KBE then band.DisableAll() end
    
    if(rev==true) then
        print("----------------------------------------------------------------------------")
        print("Bands from segment "..tostring(ix+step2))
        print(" of length "..tostring(step2*(-1)).." every "..tostring(step2).." segments.")
        print("----------------------------------------------------------------------------")
        print("Pulling..")
        for x=ix,iy, step2 do
            for y=ix, iy, step2 do
            band.AddBetweenSegments(x,y)
            end
        end
        behavior.SetClashImportance(pullingCI)
        recentbest.Save()
        local gain
        for str=minBS,maxBS,0.07 do--search enough band strength to move
            bandstr(str)
            repeat
                structure.WiggleAll(1,true,false)
                maxLoss = current.GetScore()
                local loss=math.abs(math.floor(bestscore - maxLoss))
                print("Pulling until loss of "..tostring(loss).." points.")
                gain=SaveBest( )
                if gain > 0 then
                recentbest.Restore()
                end
            until gain<=0
            break
            end
    else
        print("----------------------------------------------------------------------------")
        print("Bands from segment "..tostring(start))
        print(" of length "..tostring(step).." every "..tostring(step).." segments.")
        print("----------------------------------------------------------------------------")
        print("Pulling..")
        for x=start,iy, step do 
            for y=start+len, iy, step do       
            band.AddBetweenSegments(x,y)      
            end
        end
        behavior.SetClashImportance(pullingCI)
        recentbest.Save()
        local gain
        for str=minBS,maxBS,0.07 do--search enough band strength to move
            bandstr(str)
            repeat
                structure.WiggleAll(1,true,false)
                maxLoss = current.GetScore()
                local loss=math.abs(math.floor(bestscore - maxLoss))
                print("Pulling until loss of "..tostring(loss).." points.")
                gain=SaveBest()
                if gain > 0 then
                recentbest.Restore()
                end
            until gain<=0
            break
        end
    end
  return current.GetScore()
end

function QuakeR(ix,iy,ql,rev)
      math.randomseed(os.time()) math.random() math.random() math.random()
  
  -- Disable filters
    behavior.SetFiltersDisabled(true)
    
  selection.SelectAll()
    save.Quicksave(1)
    save.Quicksave(2)
    startscore = score()
    bestscore = startscore
  print("----------------------------------------------------------------------------")
  print("Starting "..recipeTitle..tostring(ql).." passes.")
  print("----------------------------------------------------------------------------")
  print("Start score: "..floor3(startscore))
  for x=1, ql do
    PullingQuakeR(x,ix,iy,ql,rev)
    Delbands()
    if not KBE then band.DisableAll() end
    behavior.SetClashImportance(1)
    recentbest.Save() --after pulling
    print("Stabilizing...")
    qStab(2,1)
    Check()
if (fuzing == true) then
    if fuzt<=0 then  
    	if score()>=(bestscore+fuzt) then
    	    recentbest.Save()
    	    SaveBest2() -- save best score
       	    p("Fuzing...")
            Fuzit()
            if (current.GetScore()-startscore) <= 0 then
            recentbest.Restore()
            save.Quickload(2) --load initial state
            else
            recentbest.Restore()
            save.Quickload(1)
            end
            current_Score = current.GetScore()
        end
    else 
    	if score()>=(bestscore+FF) then
    	    p("Fuzing...")
    	    recentbest.Save()
    	    SaveBest2() -- save best score
            Fuzit()
            if (current.GetScore()-startscore) <= 0 then
            recentbest.Restore()
            save.Quickload(2) --load initial state
            else
            recentbest.Restore()
            save.Quickload(1)
            end
            current_Score = current.GetScore()
        end 
    end
else
    current_Score = current.GetScore()
    is_recent_best_better() -- check if recent best is better than current score
    SaveBest2() -- save best score
    if current_Score < bestscore then
        print("Current score is lower than best score. ")
        print("Loading best state.")
        recentbest.Restore() --restore best state
        save.Quickload(1)
    else
        print("Current score is better than best score. ")
        print("Saving current state.")
        recentbest.Save() --save current state
        save.Quicksave(1) 
    end
end
    loop_starting_score = current.GetScore()
    loop_gain = 1.2
    loop_count = 0
    current_Score = current.GetScore()
    while (loop_gain > 1.0) do -- recent best tends to make .01 gains forever. want to avoid that slowness.
          print("Starting Score:  ".. startscore)
          print("Current Score: ".. current_Score)
    
     
        
        loop_starting_score = current.GetScore()
        loop_count = loop_count+1
        
        
        -- these were experimentally determined to make gains. doesn't always work but it's better then brute force.
        
        -- Bravo_BWF(Behavior type,B_v , Iteration length , Clashing Importance)
        print ("Starting behavior wiggle fuze (BWF)...")
        print (" ")
        print ("Density: Fuze...")
        print (" ")
        Bravo_BWF("Density:",3,2,0.07)
        print ("BackboneHbond: Fuze...")
        print (" ")
        Bravo_BWF("BackboneHbond:",3,2,0.02)
        print ("PairWise: Fuze...")
        print (" ")
        Bravo_BWF("PairWise:",3,2,0.88)
        print ("Hiding: Fuze...")
        print (" ")
        Bravo_BWF("Hiding:",3,2,0.88)
        print ("Packing: Fuze...")
        print (" ")
        Bravo_BWF("Packing:",3,2,0.1)
        print ("Clashing: Fuze...")
        print (" ")
        Bravo_BWF("Clash:",0.5,2,0.07)
        print ("Hiding: Fuze...")
        print (" ")
        Bravo_BWF("Hiding:",3,2,0.07)
        print ("BackboneHbond: Fuze...")
        print (" ")
        Bravo_BWF("BackboneHbond:",3,2,0.07)
        print ("Hiding: Fuze...")
        print (" ")
        Bravo_BWF("Hiding:",0.5,2,0.07)
        print ("Density: Fuze...")
        print (" ")
        Bravo_BWF("Density:",0.5,2,0.07)
        print ("Hiding: Fuze...")
        print (" ")
        Bravo_BWF("Hiding:",1.1,2,0.05)
        print ("Hiding: Fuze...")
        print (" ")
        Bravo_BWF("Hiding:",3,2,0.05)
        

        
        loop_gain = current.GetScore() - loop_starting_score -- gain from this loop
        current_Score = current_Score + loop_gain -- this is the current score after the loop
        print("Loop " .. loop_count .. "  Gain: " .. loop_gain)
    end
    is_recent_best_better() -- check if recent best is better than current score
    SaveBest2() -- save best score after each loop
    save.Quicksave(1) -- save current state after each loop
    qStab(2,1)
    Check()
if (fuzing == true) then
    if fuzt<=0 then  
    	if score()>=(bestscore+fuzt) then
    	    recentbest.Save()
    	    SaveBest2() -- save best score
       	    p("Fuzing...")
            Fuzit()
            if (current.GetScore()-startscore) <= 0 then
            recentbest.Restore()
            save.Quickload(2) --load initial state
            else
            recentbest.Restore()
            save.Quickload(1)
            end
            current_Score = current.GetScore()
        end
    else 
    	if score()>=(bestscore+FF) then
    	    p("Fuzing...")
    	    recentbest.Save()
    	    SaveBest2() -- save best score
            Fuzit()
            if (current.GetScore()-startscore) <= 0 then
            recentbest.Restore()
            save.Quickload(2) --load initial state
            else
            recentbest.Restore()
            save.Quickload(1)
            end
            current_Score = current.GetScore()
        end 
    end
else
    current_Score = current.GetScore()
    is_recent_best_better() -- check if recent best is better than current score
    SaveBest2() -- save best score
    if current_Score < bestscore then
        print("Current score is lower than best score. ")
        print("Loading best state.")
        recentbest.Restore() --restore best state
        save.Quickload(1)
    else
        print("Current score is better than best score. ")
        print("Saving current state.")
        recentbest.Save() --save current state
        save.Quicksave(1) 
    end
end
    print("Current score: "..floor3(current.GetScore()).." Total gain: "..floor3(SaveBest2()))
    print("Total QuakeR & BWF gain: "..floor3(SaveBest2()))

  end
end

cival=behavior.GetClashImportance()
if cival<0.1 then cival = 1 end

function Seed() -- Rav3n_pl 
    seed=os.time()/math.abs(current.GetEnergyScore()) -- use time and energy score to generate a seed
    seed=seed%0.001 -- ensure seed is a small number
    seed=1/seed -- invert the seed to get a larger number
    while seed<10000000 do seed=seed*10 end -- ensure seed is large enough
    seed=seed-seed%1 -- remove decimal part
    --p("Seed is: "..seed)
    math.randomseed(seed) -- set the seed for random number generation
end
Seed() -- initialize the seed

function cut(x)
    return x-x%0.000000001 -- cut at 9th decimal place
end

function setCI(ci)
	return behavior.SetClashImportance(ci) -- set the clash importance to the given value
end

function ZLb()
    if Combo==false then 
    if BiS then
    p("    BiS ") 
    for i=1, 2 do
        spacebands(nSegs/2)
        pci=(math.random(cival*100)/100)
        setCI(pci)
    p(" Wiggle CI:", pci)
        bandpull(0.2,1)
    Delbands()
    if not KBE then band.DisableAll() end
        Test()
    end
    end--bis
    end--combo
    ZL=true
    if Shock then
    p("    Shock ")
    for u=1, 2 do 
        spacebands(nSegs/2)
        pci=(math.random(cival*100)/100)
        setCI(pci)
    p(" Wiggle CI:", pci)
    if KB then band.EnableAll() end
        wig('wb',5,1)
    Delbands()
    if not KBE then band.DisableAll() end
        Test()
    end 
    end
    ZL=false
end

function BandAcross()
    p("    TailGrab ")
    for i=1, nSegs do
    if structure.IsLocked(i)==false then first=i break end end
    for u=nSegs, 1, -1 do
    if structure.IsLocked(u)==false then last=u break end end
    band.AddBetweenSegments(first,last)
    bandage()
        pci=(math.random(cival*100)/100)
        setCI(pci)
    p(" Wiggle CI:", pci)
            bandpull(0.2,1.4)
    Delbands()
    if not KBE then band.DisableAll() end
        Test()
    RM=math.random(-100,100)
    if RM>=0 then bloat=false
    else bloat=true end
    band.AddBetweenSegments(nSegs/2,first)
    band.AddBetweenSegments(nSegs/2,last)
    bandage()
        pci=(math.random(cival*100)/100)
        setCI(pci)
    p(" Wiggle CI:", pci)
            bandpull(0.2,1.4)
    Delbands()
    if not KBE then band.DisableAll() end
        Test()
end

function Quake()
    if Combo then 
    p("    Combo ")
    for i=1, 4 do
    RM=math.random(-100,100)
    if RM>=0 then bloat=false
    else bloat=true end
        nrR=math.random(1, 19)
    for u=1, nrR do
        seg1=math.random(1,nSegs)
        seg2=math.random(1,nSegs)
    while structure.IsLocked(seg1) do seg1=math.random(1,nSegs) end
    while structure.IsLocked(seg2) do seg2=math.random(1,nSegs) end
    while seg1==seg2 do
    seg1=math.random(1,nSegs)
    end
    band.AddBetweenSegments(seg1,seg2)
    end
    bandage()
    Qbands=band.GetCount()
        spacebands(10)
        pci=(math.random(cival*100)/100)
        setCI(pci)
    p(" Wiggle CI:", pci)
        bandpull(0.2,2)
    Delbands()
    if not KBE then band.DisableAll() end
        Test()
    end 
    else
    p("    Quake ")
    for i=1, 2 do
    RM=math.random(-100,100)
    if RM>=0 then bloat=false
    else bloat=true end
        nrR=math.random(1, 19)
    for u=1, nrR do
        seg1=math.random(1,nSegs)
        seg2=math.random(1,nSegs)
    while structure.IsLocked(seg1) do seg1=math.random(1,nSegs) end
    while structure.IsLocked(seg2) do seg2=math.random(1,nSegs) end
    while seg1==seg2 do
    seg1=math.random(1,nSegs)
    end
    band.AddBetweenSegments(seg1,seg2)
    end
    bandage()
        pci=(math.random(cival*100)/100)
        setCI(pci)
    p(" Wiggle CI:", pci)
        bandpull(0.2,2)
    Delbands()
    if not KBE then band.DisableAll() end
        Test()
    end --quake
    end --combo
end

function GetParameters ()

    if band.GetCount()~=0 then Bands=true end

    local dlog = dialog.CreateDialog ( "QuakeR & BWF v2.5.7" )
    dlog.iterations = dialog.AddSlider ( "normal iter: " , qLoops , 0 , 1000 , 0 )
    dlog.iterationsr = dialog.AddSlider ( "reverse iter:  " , qLoops2 , 0 , 1000 , 0 )
    dlog.iterationsBF = dialog.AddSlider ( "BandFuze. iter: " , qLoops3 , 0 , 250 , 0 )

    dlog.maxci=dialog.AddSlider("MaxCI:",cival,0.1,1,2)
    dlog.Qq=dialog.AddCheckbox(" Quake.",true)
    dlog.Bs=dialog.AddCheckbox(" BiS.",true)
    dlog.Cmb=dialog.AddCheckbox(" Combine Quake and BiS.",false)
    dlog.Sk=dialog.AddCheckbox(" Shock.",true)
    dlog.Tg=dialog.AddCheckbox(" Tailgrab.",true)
    dlog.fuztf=dialog.AddCheckbox("do Fuzing.",false)
    dlog.fu = dialog.AddLabel("Fuzing threshold (negative value is gain)")
    dlog.fuz = dialog.AddSlider("", -50, -100, 100, 1)

    if Bands then
    dlog.KB=dialog.AddCheckbox("Keep original bands", true)
    dlog.KBE=dialog.AddCheckbox("Keep enabled always",false)
    dlog.KBSTR=dialog.AddCheckbox("Keep original strength and goal length", true)
    end

    dlog.local_shake = dialog.AddButton ( "Shake!" , 1)
    dlog.local_no_shake = dialog.AddButton ( "No Shake!" , 2 )
    dlog.cancel = dialog.AddButton ( "Cancel" , 0 )

    local choice = dialog.Show ( dlog )

    if (choice > 1) then
        qLoops = dlog.iterations.value
        qLoops2 = dlog.iterationsr.value
        qLoops3 = dlog.iterationsBF.value
        QQ=dlog.Qq.value
        BiS=dlog.Bs.value
        Shock=dlog.Sk.value
        TG=dlog.Tg.value
        Combo=dlog.Cmb.value
        fuzing=dlog.fuztf.value
        fuzt=dlog.fuz.value
        cival=dlog.maxci.value
        if Bands then
        KB=dlog.KB.value
        KBE=dlog.KBE.value
        KBSTR=dlog.KBSTR.value
        end
        if fuzt<=0 then
        FF = (-1*fuzt) 
        end
        local_shake = false
      elseif (choice > 0) then
        qLoops = dlog.iterations.value
        qLoops2 = dlog.iterationsr.value
        qLoops3 = dlog.iterationsBF.value
        QQ=dlog.Qq.value
        BiS=dlog.Bs.value
        Shock=dlog.Sk.value
        TG=dlog.Tg.value
        Combo=dlog.Cmb.value
        fuzing=dlog.fuztf.value
        fuzt=dlog.fuz.value
        cival=dlog.maxci.value
        if Bands then
        KB=dlog.KB.value
        KBE=dlog.KBE.value
        KBSTR=dlog.KBSTR.value
        end
        if fuzt<=0 then
        FF = (-1*fuzt) 
        end
      else
        print("Dialog cancelled")
        return false
    end
        return choice, qLoops, qLoops2, qLoops3, QQ, BiS, Shock, TG, Combo, fuzing, fuzt, FF, cival, local_shake, KB, KBE, KBSTR 
end

function main ()
    if ( GetParameters () == false ) then
      return 1          -- graceful exit
    end
    undo.SetUndo(false)
    if not KB then band.DeleteAll() 
    oldbands=0
    end
    n_residues = structure.GetCount ()
    behavior.SetClashImportance ( 1 )
    InitializePuzzleState( )
    print("wait! initializing...")
    residues_range ()
    GetLoops ()    
    n_loops = #loop_starts    
    print ( n_loops .. " loops" )      
    n_loops = #loop_starts
    for i = 1 , n_loops  do
    print ( "Loop " .. i .. " : (" .. loop_starts [ i ] .. "-" .. loop_ends [ i ] .. ")" )
    end
    local idx_starts = loop_starts[ 1 ]
    local idx_ends = loop_ends[ 1 ]
    
    for x=1, qLoops3 do
    save.Quicksave(1)
    save.Quicksave(2)
    startscore = score()
    bestscore = startscore
    p("BandFuze. starts: " ..qLoops3.." iterations")
    p(" Startscore: "..cut(score()))
    p(" Best score in quicksave slot 1, starting pose in slot 2 ")
    p(" maxCI = "..cival)
    if QQ or Combo then Quake() end
    ZLb()
    if TG then BandAcross() end 
    save.Quickload(1)
    end
    if qLoops3==0 then p("skipped BandFuze.")
    else
    Result() -- final result after BandFuze iterations
    end

    QuakeR(idx_starts, idx_ends, qLoops,false)
    print("reverse QuakeR & BWF starts:")
    QuakeR(idx_ends, idx_starts, qLoops2,true)

    CleanUp()

end

function CleanUp(err) -- called on error or normal exit
  if err == nil then err = "Normal exit" end
  undo.SetUndo(true)
    if EndCalled then return end    -- no infinite recursion please
    EndCalled = true

    if err:find("Cancelled") ~= nil then
        print ("QuakeR & BWF Cancelled")
        Delbands()
        behavior.SetClashImportance(1)
        Behavior_reset()
        if not KBE then band.DisableAll() end
        if SaveBest2() or SaveBest() <= 0 then
        save.Quickload(2) --load initial state
        recentbest.Restore()
        else
        save.Quickload(1)
        recentbest.Restore()
        end
        save.LoadSecondaryStructure()
        -- Re-enable filters
        behavior.SetFiltersDisabled(false)
    else
        print(err)
    end
        behavior.SetClashImportance(1)
        Behavior_reset()
        Delbands()
        if not KBE then band.DisableAll() end
        if SaveBest2() or SaveBest() <= 0 then
        save.Quickload(2) --load initial state
        recentbest.Restore()
        else
        save.Quickload(1)
        recentbest.Restore()
        end
  -- Re-enable filters
    behavior.SetFiltersDisabled(false)
    save.LoadSecondaryStructure()
    print("Total QuakeR & BWF gain: "..floor3(SaveBest()))
end
  
segCnt=structure.GetCount()
while structure.GetSecondaryStructure(segCnt)=="M" do segCnt=segCnt-1 end

--- VVVVVVVVVV OPTIONS

normal=(current.GetExplorationMultiplier()==0)
qLoops=5 --number of passes
qLoops2=5  -- <<<OVER THERE! do more! much more!
qLoops3=5 -- BandFuze iterations value
minBS=0.3 --starting minimum bands strength
maxBS=1.0 --maximum band strength
 --minimum percentage loss when pulling.
pullingCI=1.0 --clash importance while pulling
fastQstab=false --false for stabilize (faster)
local_shake=true --true for local shake

xpcall(main,CleanUp)

Comments

[ZeroLeak7]

[ZeroLeak7]