Code
--Acid Tweaker v2.5
--Acid Tweaker v1.78 by Steven Pletsch
--modded by rav3n_pl;]
-- modded by BitSpawn, March 2012
-- v2.00: LUAV2, thanks Timo
-- modded by B.Kestemont, March 2013
-- v2.1: bug fixed on rotamers, set default as in v1.78
-- v2.2 Bug fixed on structure.WiggleAll (replaced by structure.WiggleSelected)
-- management of slow filters and cleaned BK 8/4/2013
--adding starting score in the log BK 20 Sept 2013
--v2.2.1 adding range of seg in user inputs BK 20 Sept 2013
--v2.3.0 adding sphere_worst and automatic improvement on further loops in order to get the
--full power of original Acid Tweaker v1.78 by Steven Pletsch for long run. BK 8 Oct 2013
--adding report with zone of substantial gains.
--reducing info in log to only gaining segments
--adding successive loops management with more and more desperate options
--adapted for exploration puzzle scores 18/10/2013
--added puzzleprop for later & draft adapted for centroid 25/10/2013
--8/4/2013 loops of 2 wiggles in place of 1 end each loop (susume says to wiggle by 2, I obey)
--v2.4.0 public
--v2.4.5 debugged line 73
--v2.5 filters and some small changes for optimisation
--v2.5.1 GENERICFILTER only after dialog (test), FILTERMANAGEMENT in dialog
--v2.5.2 debugged in detectligand (secCnt2 problem)
--v2.5.3 changed default filter management (filters are not always so slow)
-- and I think it's better to keep filters for Contacts and H-Bonds
--v2.6.0 added different walkers (random, reverse etc)
--v2.6.1 fixed MixInwardTable bug on impair puzzles
--v2.6.2 fixed unideal loop GENERICFILTER bug
--v2.6.3 tried to fix GENERICFILTER bug again and added mutate option
--v2.6.4 and tried again to fix GENERICFILTER on recentbest (see feedback discussion, Foldit Bug)
-- replaced by FakeRecentBestSave() and FakeRecentBestRestore() 29/8/2017
--v2.6.5 Ligand detection in dialog
--v2.7 dialog to limit to rotamers (like in pauldun versions of AT).
--v2.7.1 fixed MixInwardTable bug again, thanks to robgee
-- filters to bonuses or objectives recognition
--v2.8 GRRR adapted filter setting to new lua commands: return2GlobalOriginalFilterSetting()
--v2.8.1 original filter setting on start
-- Remembering that before dialog, generic filter doesn't work, so filters are on or off for initial scores.
-- If still BUG, add lines 927-928 ?
--Slots---------------
--3 = best
--4 = best temp rotamer
--5 = recent best archive (for dbugging recentbest Foldit BUG on filtered puzzles)
recipename="Acid Tweaker 2.8.1"
g_segments = structure.GetCount() -- total number of segments in puzzle
g_total_score = 0 -- recent best to compare to and see if score was improved
g_score = {} -- array of segment scores for comparisons (total for segment)
normal= (current.GetExplorationMultiplier() == 0)
startRecTime=os.clock () -- New BK 23/10/13
p=print --a short
OriginalFilterSetting = filter.AreAllEnabled()
--Start MIX TABLE inits
segCnt=structure.GetCount()
flagligand=false
segCnt2=segCnt -- ligands
while structure.GetSecondaryStructure(segCnt2)=="M" do segCnt2=segCnt2-1 end
segStart=1 --start from
segEnd=segCnt2 --end seg
--WORKON={{segStart,segCnt2}}
WORKONBIS={} -- the table to use is a simple list of segments in any order
compteur=0
for i = segStart, segEnd do -- basic list of segments (init of WORKONBIS)
compteur=compteur+1
WORKONBIS[compteur]=i
end
mixtables=1
randomly=false
--End MIX TABLE inits
segCount=segCnt
--TO DO: some wiggle in order to activate the filter bug ?
--check for filter bug 24/8/2018
if not OriginalFilterSetting then
print("Filter disabled on start, is that intended ?")
local function CheckUserFilterPrefDIALOG()
local dlg = dialog.CreateDialog("Are you sure ?")
dlg.L1=dialog.AddLabel("Filter disabled on start, is that intended ?!?")
dlg.ok = dialog.AddButton("YES", 0)
dlg.cancel = dialog.AddButton("NO !", 1)
if dialog.Show(dlg) > 0 then
print("Enabling filter by default")
filter.EnableAll()
end
end
CheckUserFilterPrefDIALOG()
end
FILTERMANAGEMENT=false
CENTROID=false -- new BK 20/10/2013
CONTACTS = false
HBONDS= false
badpuzzle={'999'} -- list of not implemented puzzles - to be edited on each bug with puzzle nb
function return2GlobalOriginalFilterSetting()
if OriginalFilterSetting then -- if true, all filters are default enabled
filter.EnableAll() --Enables all filters
else
filter.DisableAll() --Disables all filters
end
end
--START Generic Filter Management by BitSpawn 21/12/2014
--Source: http://fold.it/portal/node/1998917
PROBABLEFILTER=false
GENERICFILTER=false
--identifying filtered puzzles
function detectfilter()
local descrTxt=puzzle.GetDescription()
if #descrTxt>0 and (descrTxt:find("filter") or descrTxt:find("filters") or descrTxt:find("Bonus") or descrTxt:find("bonuses")
or descrTxt:find("bonus") or descrTxt:find("Objectives") or descrTxt:find("Filters")) then
PROBABLEFILTER=true
print("Bonus active")
end
return
end
detectfilter()
-- function to copy class/table
function CopyTable(orig)
local copy = {}
for orig_key, orig_value in pairs(orig) do
copy[orig_key] = orig_value
end
return copy
end
-- functions for filters
function FiltersOn()
if filter.AreAllEnabled() then
filter.EnableAll()
end
end
function FiltersOff()
if not filter.AreAllEnabled() then
filter.DisableAll()
end
end
-- function to overload a funtion
function mutFunction(func)
local currentfunc = func
local function mutateFunc(func, newfunc)
local lastfunc = currentfunc
currentfunc = function(...) return newfunc(lastfunc, ...) end
end
local wrapper = function(...) return currentfunc(...) end
return wrapper, mutateFunc
end
-- function to overload a class
-- to do: set the name of function
classes_copied = 0
myclcp = {}
function MutClass(cl, filters)
classes_copied = classes_copied+1
myclcp[classes_copied] = CopyTable(cl)
local mycl =myclcp[classes_copied]
for orig_key, orig_value in pairs(cl) do
myfunc, mutateFunc = mutFunction(mycl[orig_key])
if filters==true then
mutateFunc(myfunc, function(...)
FiltersOn()
if table.getn(arg)>1 then
-- first arg is self (function pointer), we pack from second argument
local arguments = {}
for i=2,table.getn(arg) do
arguments[i-1]=arg[i]
end
return mycl[orig_key](unpack(arguments))
else
--print("No arguments")
return mycl[orig_key]()
end
end)
cl[orig_key] = myfunc
else
mutateFunc(myfunc, function(...)
FiltersOff()
if table.getn(arg)>1 then
local arguments = {}
for i=2, table.getn(arg) do
arguments[i-1]=arg[i]
end
return mycl[orig_key](unpack(arguments))
else
return mycl[orig_key]()
end
end)
cl[orig_key] = myfunc
end
end
end
-- how to use:
--setting default options if filters BK 4/2/2015
--MutClass(structure, false)
--MutClass(band, false)
--MutClass(current, true)
--[[ it does not work good here, testing it in dialog
if GENERICFILTER then
MutClass(structure, false)
MutClass(band, true)
MutClass(current, true)
MutClass(recentbest, true)
MutClass(save, true)
print("Disabling filters always but for scoring")
end
]]--
--STOP Generic Filter Management
indexligand={} -- not used here yet
--Detect ligands (from Jean-Bob)
function DetectLigand()
local lastSeg1=structure.GetCount()
local lastSeg2=lastSeg1
while structure.GetSecondaryStructure(lastSeg1)=="M" do
flagligand=true
lastSeg1=lastSeg1-1
end
if lastSeg1+1==lastSeg2 then indexligand={lastSeg2}
else indexligand={lastSeg1, lastSeg2} end
segCnt2=lastSeg1
end
DetectLigand()
function puzzleprop() -- by Bruno Kestemont 20/10/2013, Simplified for AT
local descrTxt=puzzle.GetDescription()
--p(true,descrTxt)
local puzzletitle=puzzle.GetName()
--p(true,puzzletitle)
if #puzzletitle>0 then
for i=1,#badpuzzle do
if puzzletitle:find(i) then -- check if not bizarre puzzle
NOTIMPLEMENTED=true
end
end
if (puzzletitle:find("Sym") or puzzletitle:find("Symmetry") or puzzletitle:find("Symmetric")
or puzzletitle:find("Dimer") or puzzletitle:find("Trimer") or puzzletitle:find("Tetramer")
or puzzletitle:find("Pentamer")) then
PROBABLESYM=true
if puzzletitle:find("Dimer") and not puzzletitle:find("Dimer of Dimers") then sym=2
elseif puzzletitle:find("Trimer") or puzzletitle:find("Tetramer") then sym=3
elseif puzzletitle:find("Dimer of Dimers") or puzzletitle:find("Tetramer") then sym=4
elseif puzzletitle:find("Pentamer") then sym=5
else --SymetryFinder() debugged 03/06/2014
end
end
end
if #descrTxt>0 and (descrTxt:find("Sym") or descrTxt:find("Symmetry") or descrTxt:find("Symmetric")
or descrTxt:find("sym") or descrTxt:find("symmetry") or descrTxt:find("symmetric")) then
PROBABLESYM=true
if (descrTxt:find("Dimer") or descrTxt:find("dimer"))
and not (descrTxt:find("Dimer of Dimers") or descrTxt:find("dimer of dimers")) then sym=2
elseif descrTxt:find("Trimer") or descrTxt:find("trimer") then sym=3
elseif (descrTxt:find("Dimer of Dimers") or descrTxt:find("Tetramer"))
and not (descrTxt:find("dimer of dimers") or descrTxt:find("tetramer"))then sym=4
elseif descrTxt:find("Pentamer") or descrTxt:find("pentamer") then sym=5
end
end
if #descrTxt>0 and (descrTxt:find("filter") or descrTxt:find("filters") or descrTxt:find("Bonus") or descrTxt:find("bonuses")
or descrTxt:find("bonus") or descrTxt:find("Objectives") or descrTxt:find("Filters")) then
PROBABLEFILTER=true
print("Bonus active")
end
if #puzzletitle>0 and puzzletitle:find("Sepsis") then -- new BK 17/6/2013
SEPSIS=true
end
if #puzzletitle>0 and puzzletitle:find("Electron Density") then -- for Electron Density
ELECTRON=true
end
if #puzzletitle>0 and puzzletitle:find("Centroid") then -- New BK 20/10/2013
--p(true,"-Centroid")
CENTROID=true
end
if #puzzletitle>0 and puzzletitle:find("Contacts") then -- New BK 20/10/2013
CONTACTS=true
end
if #puzzletitle>0 and puzzletitle:find("H-Bonds") then -- New BK 20/10/2013
HBONDS=true
end
return
end
-- Score functions -- NEW from tvd for exploration puzzles
function Score(pose)
if pose==nil then pose=current end
local total= pose.GetEnergyScore()
-- FIX for big negatives
if total < -999999 and total > -1000001 then total=SegScore(pose) end
if normal then
return total
else
return total*pose.GetExplorationMultiplier()
end
end
function SegScore(pose) -- only used for big negatives and at init (for maximo setting)
if pose==nil then pose=current end
local total=8000
for i=segStart, segEnd do -- all segments (only used at start recipe)
total=total+pose.GetSegmentEnergyScore(i)
end
return total
end
function RBScore() -- not used yet
return Score(recentbest)
end
--[[function Score()
return current.GetEnergyScore()
end]]--
-- END score functions
--START Debugging Recentbest Foldit Bug Temporary solution of Foldit bug (BK 29/8/2017)
function FakeRecentBestSave()
if PROBABLEFILTER then -- trying to solve the Foldit bug
save.Quicksave(5)
else
recentbest.Save()
end
end
function FakeRecentBestRestore()
if PROBABLEFILTER then -- trying to solve the Foldit bug
local ss=Score()
recentbest.Restore() -- filter disabled (bug)
local se=Score() -- now with the filter
if se > ss then
save.Quicksave(5)
end
save.Quickload(5)
else
recentbest.Restore()
end
end
--END Debugging Recentbest Foldit Bug
function ds(val)
if MUTATE==true then
if FILTERMANAGEMENT then filter.EnableAll() end-- 24/8/2017, always enable filter for mutate
structure.MutateSidechainsSelected(val+1) -- Note: on GENERICFILTER, it will always be without filters !!
else
structure.ShakeSidechainsSelected(val)
end
end
global_ci=1
function CI(val)
global_ci=val
behavior.SetClashImportance(global_ci)
end
function WiggleSimple(val,how)
if FILTERMANAGEMENT then filter.DisableAll() end-- new BK 8/4/2013, always disable filter here
if CENTROID then -- new BK 20/10/2013
if how=="s" or how=="ws" then
how="wa"
end
end
if how == "s" then ds(1) -- NB: filter always will be on for mutate, see ds()
elseif how == "wb" then structure.WiggleSelected(val, true, false) -- backbones
elseif how == "ws" then structure.WiggleSelected(val, false, true) -- sidechains
elseif how == "wa" then structure.WiggleSelected(val, true, true) -- all
elseif how== "lw" then structure.LocalWiggleSelected(val) -- new
elseif how=="rb" then structure.RebuildSelected(1) -- don't use, it's chaotic
end
if FILTERMANAGEMENT then return2GlobalOriginalFilterSetting() end -- new BK 10/10/2013, always back to user settings
end
function WiggleAT(ss, how, iters, minppi)
local valiter=2
local val=1
if fast==true then valiter=1 end
if how==nil then how="wa" end
if CENTROID then -- new BK 20/10/2013
if how=="s" or how=="ws" then
how="wa"
end
end
if iters==nil then iters=6 end
minppi=(g_total_score-Score())/100
if ((minppi==nil) or (minppi<0.001)) then
minppi=0.001
end
if global_ci==1.00 then val=valiter end
if iters>0 then
iters=iters-1
local sp=Score()
WiggleSimple(val,how)-- new function BK 8/4/2013
local ep = Score()
local ig=ep-sp
if how~="s" then
if ig > minppi then WiggleAT(ss, how, iters, minppi) end
end
end
end
function SelectSphere(sg,radius,nodeselect)
if nodeselect~=true then selection.DeselectAll() end
for i=1, segCount do
if structure.GetDistance(sg,i)<radius then selection.Select(i) end
if sphere_worst==true then
if current.GetSegmentEnergyScore(i)<sphere_worst_value then selection.Select(i) end
end
end
end
function Fix(sg)
if fix_band==false then
return
end
-- selection.DeselectAll()
local nb=1
for i=1, segCount do
dist=structure.GetDistance(sg,i)
if (dist<12 and dist>6) then
local cband=band.GetCount()
band.AddBetweenSegments(sg, i)
if cband<band.GetCount() then
band.SetGoalLength(nb,dist)
nb=nb+1
end
-- else if dist>12 then
-- selection.Select(i)
-- end
end
end
-- freeze.FreezeSelected(true,true)
-- selection.DeselectAll()
-- SelectSphere(sg,esfera)
--structure.WiggleSelected(1,true,true)
WiggleSimple(1,"wa") -- new function BK 8/4/2013
band.DeleteAll()
-- freeze.UnfreezeAll()
end
function round(x)--cut all afer 3-rd place
return x-x%0.001
end
--calculate REALLY good seed for the pseudorandom in random (avoids to always have the same sequence)
return2GlobalOriginalFilterSetting() -- 24/8/2017 any time score is calcultated on first read, this is verified (for filter bug)
seed=os.time()/math.abs(Score())
seed=seed%0.001
seed=1/seed
while seed<10000000 do seed=seed*1000 end
seed=seed-seed%1
p("Seed is: "..seed)
math.randomseed(seed)
--REALLY good seed made by rav3n_pl :P
--START MIX TABLE subroutine by Bruno Kestemont 16/11/2015, idea by Puxatudo & Jeff101 from Go Science
function down(x)
return x-x%1
end
function ShuffleTable(tab) --randomize order of elements
local cnt=#tab
for i=1,cnt do
local r=math.random(cnt) -- not very convincing ! it gives always the same number on same puzzle
tab[i],tab[r]=tab[r],tab[i]
end
return tab
end
function MixInwardTable(tab) -- 1234567 = 7254361 WARNING: if done twice, it returns to the original table
local cnt=#tab -- 1234567 = 7254361; 123456 = 624351
local mid=down(cnt/2)
--local adjust=1 -- case of pair number of segments
--local result={}
local result=tab -- in order to avoid any nil seg numbers (fixing a bug)
local pair=true
--if mid<cnt/2 or mid==1 then adjust=0 end -- case of impair number of segments
--for i=1,mid-adjust do -- mid remains untouched if impair cnt
for i=1,mid do
pair = not pair
if pair then
result[i],result[cnt+1-i]=tab[i],tab[cnt+1-i] -- pair segs are kept untouched
else
result[i],result[cnt+1-i]=tab[cnt+1-i],tab[i] -- impairs segs are shifted (loop starts with last seg)
end
end
return result
end
function InwardTable(tab) -- 1234567 = 7162534 WARNING: if done twice, it mixes everything like a feuillete bakery
local cnt=#tab -- 1234567 = 7162534
local cntup=1
local result={}
local pair=true
for i=1,#tab do
pair = not pair
if pair then
result[i]=tab[cntup] -- pairs segments are taken from bottom
cntup=cntup+1
else
result[i]=tab[cnt] -- impairs segs are taken from end (loop starts with last seg)
cnt=cnt-1
end
end
return result
end
function Reverselist(tab) -- 1234567=7654321
local cnt=#tab
local result={}
for i=1,#tab do -- simply inverts the table 7162534=4536271
result[i]=tab[cnt+1-i]
end
return result
end
function OutwardTable(tab) --1234567=4352617
local result={}
result=Reverselist(InwardTable(tab))
return result
end
--END MIX TABLE
--Start score management and report
--better to enable filter during setup => these scores will be reset after dialog
return2GlobalOriginalFilterSetting() -- 24/8/2017 any time score is calcultated on first read, this is verified (for filter bug)
bestScore=Score() -- for savebest, I'll reset it after knowing the parameters
startenergypersegment=(SegScore()-8000)/segEnd-- NEW BK 18/10/2013 for maximo settings
winnerseg=2 -- arbitrary
function SaveBest(seg)
local s=Score()
local g=s-bestScore
local WaitingTime=os.clock ()--StartChrono
if g>0 then
--local sscore=current.GetSegmentEnergyScore(seg) -- it's global now
if g>=0.001 then
p("Gained another ",round(g)," pts on seg ",seg, " scoring: ", round(sscore), ". Total score:",s)
elseif WaitingTime > 300 then-- in sec, every 5 minutes, show something to make patience
StartChrono=os.clock ()
p("No gain up to seg",seg,"/",segEnd,". Score:", s)
end
bestScore=s
save.Quicksave(3)
if g>bestg then -- NEW BK 9/10/2013
bestg=g
winnerseg=seg
end
end
end
--End score management and report
function usableAA(sn)
local usable=false -- a priori, aucun segment n'est utilisable sauf s'il rpond une des conditions ci-dessous
sscore=current.GetSegmentEnergyScore(sn)-- NEW BK 9/10/2013 global to print in savebest
---------------------------------------------
if sscore>minimo then
return usable -- donc false ici (true si score > minimo = 600)
end
if sscore<maximo then -- NEW BK 8/10/2013
return usable -- donc false ici (true si score < maximo)
end
if rebuild==true then -- tous ceux qui restent si rebuild incl. ligands
selection.DeselectAll()
selection.Select(sn)
structure.RebuildSelected(2)
usable=true
return usable
end
--if one of the above condition is met, we verify not further
---------------------------------------------
if #useThat>0 then
for i=1,#useThat do
if sn==useThat[i] then
usable=true
break
end
end
else
if #useOnly > 0 then
for i=1,#useOnly do
local ss=useOnly[i][1]
local se=useOnly[i][2]
for s=ss,se do
if s==sn then
usable=true
break
end
end
end
else
usable=true -- each segment usable by default
if #doNotUse>0 then
for i=1,#doNotUse do
local ss=doNotUse[i][1]
local se=doNotUse[i][2]
for s=ss,se do
if s==sn then
usable=false
break
end
end
if usable==false then break end
end
end
if #skipAA>0 then
local aa=structure.GetAminoAcid(sn)
for i=1,#skipAA do
if aa==skipAA[i] then
usable=false
break
end
end
end
end
end
local se=segCount
if ATend~=nil then se=ATend end
if sn<ATstart or sn>se then usable=false end
return usable
end
function wiggle_out(seg)
CI(.6)
--structure.WiggleSelected(1,true,true)
WiggleSimple(2,"wa") -- new function BK 8/4/2013
CI(1.)
WiggleAT(seg)
WiggleAT(seg,"s",1)
--selection.SelectAll()
CI(.6)
WiggleAT(seg)
CI(1.)
WiggleAT(seg)
--recentbest.Restore()
FakeRecentBestRestore()
SaveBest(seg)
end
function getNear(seg)
if(Score() < g_total_score-1000) then
selection.Deselect(seg)
CI(.75)
--ds(1)
WiggleSimple(1,"s") -- new function BK 8/4/2013
--structure.WiggleSelected(1,false,true)
WiggleSimple(1,"ws") -- new function BK 8/4/2013
selection.Select(seg)
CI(1)
end
if(Score() < g_total_score-1000) then
if fix_band==true then
Fix(seg)
else
--recentbest.Restore()
FakeRecentBestRestore()
SaveBest(seg)
return false
end
end
return true
end
function sidechain_tweak(worklist)
p("Pass 1 of 3: Sidechain tweak")
worklist=worklist or WORKONBIS
--for i=segStart, segEnd do
for j=1,#worklist do
local i=worklist[j]
if usableAA(i) then
selection.DeselectAll()
selection.Select(i)
local ss=Score()
g_total_score = Score()
CI(0)
--ds(2)
WiggleSimple(2,"s") -- changed to original 2 24/8/2017
CI(1.)
--p("Try sgmnt ", i)
SelectSphere(i, esfera)
if (getNear(i)==true) then
wiggle_out(i)
end
end
end
end
function sidechain_tweak_around(worklist)
p("Pass 2 of 3: Sidechain tweak around")
--for i=segStart, segEnd do
worklist=worklist or WORKONBIS
--for i=segStart, segEnd do
for j=1,#worklist do
local i=worklist[j]
if usableAA(i) then
selection.DeselectAll()
for n=1, g_segments do
g_score[n] = current.GetSegmentEnergyScore(n)
end
selection.Select(i)
local ss=Score()
g_total_score = Score()
CI(0)
--ds(2)
WiggleSimple(2,"s") -- changed to original 2 24/8/2017
CI(1. )
--p("Try sgmnt ", i)
SelectSphere(i,esfera)
if(Score() > g_total_score - 30) then
wiggle_out(i)
else
selection.DeselectAll()
for n=1, g_segments do
if(current.GetSegmentEnergyScore(n) < g_score[n] - 1) then
selection.Select(n)
end
end
selection.Deselect(i)
CI(0.1)
--ds(1)
WiggleSimple(1,"s") -- new function BK 8/4/2013
SelectSphere(i,esfera,true)
CI(1.0)
if (getNear(i)==true) then
wiggle_out(i)
end
end
end
end
end
-- debugged:
function sidechain_manipulate(worklist) -- negative scores avoided
--p("Dernire chance: manipulateur brutal des chaines latrales")
p("Last chance: bruteforce sidechain manipulate on best segments")
maximo=maximo+10 -- new BK 14/12/13 because rotamers need best segments
--for i=segStart, segEnd do
worklist=worklist or WORKONBIS
--for i=segStart, segEnd do
for j=1,#worklist do
local i=worklist[j]
if usableAA(i) then
selection.DeselectAll()
rotamers = rotamer.GetCount(i)
save.Quicksave(4)
if(rotamers > 1) then
local ss=Score()
--p("Sgmnt: ", i," rotamers: ",rotamers, " Score= ", ss)
for r=1, rotamers do
--p("Sgmnt: ", i," position: ",r, " Score= ", ss)
save.Quickload(4)
g_total_score = Score()
rotamer.SetRotamer(i,r)
CI(1.)
if(Score() > g_total_score - 30) then
SelectSphere(i,esfera)
wiggle_out(i) -- this can change the number of rotamers
end
if rotamers > rotamer.GetCount(i) then break end --if nb of rotamers changed
end
end
end
recentbest.Restore()-- because rotamers can puzzle everything
end
maximo=maximo-10 -- new BK 14/12/13 einitiaization of current maximo
end
-- end debugged
--To BE IMPLEMENTED VIA DIALOG BOX
useThat={ --only segments what have to be used OVERRIDES all below
--18,150,151,205,320,322,359,361,425,432,433 --382
}
useOnly={ --ranges what have to be used OVERRIDES BOTH LOWER OPTIONS
--{12,24},
--{66,66},
}
doNotUse={ --ranges that should be skipped
--{55,58},
--{12,33},
}
skipAA={ --aa codes to skip
'a',
'g',
} -- default skiping these 2 AAs that have no rotamer
--option to easy set start and end of AT work to-- to be implemented in dialog
ATstart=1 --1st segment
ATend=nil --end of protein if nil
--END TO BE IMPLEMENTED VIA DIALOG BOX
sphere_worst=false -- include worst segments in sphere
sphere_worst_value=0
function Run() -- this is the MAIN
puzzleprop()-- new BK 21/10/2013
CI(1.00)
--recentbest.Restore()
FakeRecentBestRestore()
save.Quicksave(3)--in save 3 always best solution. Load in case of crash.
s1=Score()
if tweek == true then
StartChrono=os.clock ()
sidechain_tweak()
s2=Score()
p("Tweak gain: ",round(s2-s1))
end
if tweekaround == true then
s2=Score()
StartChrono=os.clock ()
sidechain_tweak_around()
s3=Score()
p("Around gain: ",round(s3-s2))
end
if manipulate==true then
StartChrono=os.clock ()
s3=Score()
sidechain_manipulate()
s4=Score()
if s4-s3 <0 then FakeRecentBestRestore() end --against the bug !!!
p("Manipulate gain: ",round(s4-s3))
end
selection.SelectAll() -- or 2 lines in one structure.WiggleAll(4,true,true)
WiggleSimple(2,"wa") -- new function BK 8/4/2013 BK 15/01/2013 changed 1 to 2
WiggleSimple(2,"ws") -- new function BK 8/4/2013 BK 15/01/2013 changed 1 to 2
selection.SelectAll()
WiggleSimple(2,"wa") -- new function BK 8/4/2013 BK 15/01/2013 changed 1 to 2
--recentbest.Restore()
FakeRecentBestRestore()
s5=Score()
--p("Start score Loop ",loop,": ",round(s1))
--p("Tweak gain: ",round(s2-s1))
--p("Around gain: ",round(s3-s2))
--p("Manipulate gain: ",round(s4-s3))
p("Total Acid gain Loop ",loop,": ",round(s5-s1))
--p("End score: ",round(s5))
end
esfera=8
minimo=600 -- score for working with worst segments. Don't use, usually worst segs have no rotts
if startenergypersegment<-100 then maximo=-100 -- NEW BK 8/10/2013 (filters not considered here before dialog)
elseif startenergypersegment<-5 then maximo=-50
elseif startenergypersegment<10 then maximo=-10
else maximo=10
end
MUTATE=false -- Don't use, very bad results yet (TODO)
rebuild=true -- for very end in a puzzle, rebuild segment before tweak
fix_band=false -- if you want to try with the worst segments
fast=false
phases= 7 --Mode: (1)Tweek (2)Tweek around (3)Rotamers (4)1&2 (5)2&3 (6)1&3 (7)All
tweek=false
tweekaround=false
manipulate=false -- test rottamers
if PROBABLEFILTER and not CONTACTS and not HBONDS then
FILTERMANAGEMENT=true
end
function GetParam()
local dlg = dialog.CreateDialog(recipename)
dlg.fast = dialog.AddCheckbox("Fast mode (gain 25% less)", false)
dlg.fix_band = dialog.AddCheckbox("Fix geometry with bands when score breaks down", false)
--dlg.manipulate = dialog.AddCheckbox("Brute force in phase 3", true)
dlg.label0=dialog.AddLabel("Mode: (1) Tweek (2) Tweek around (3) Rotamers")
dlg.label01=dialog.AddLabel(" (4) 1&2 (5) 2&3 (6) 1&3 (7) All")
dlg.phases = dialog.AddSlider("Mode: ", phases, 0, 7, 0)
dlg.sphere_worst = dialog.AddCheckbox("Include worst segments in sphere", false)
dlg.rebuild = dialog.AddCheckbox("Rebuild before search rotts, for very end only", true)
dlg.segStart=dialog.AddTextbox("From seg ", segStart)
dlg.segEnd=dialog.AddTextbox("To seg ", segEnd)
if flagligand then
textligand= ("Ligand is seg nb. " .. segEnd+1)
dlg.l1aaaa=dialog.AddLabel(textligand)
end
dlg.l1aaa=dialog.AddLabel("1=up; 2=back; 3=random; 4=out; 5=in; 6=slice")
dlg.mixtables = dialog.AddSlider("Order: ", mixtables, 1, 6, 0)
dlg.label1=dialog.AddLabel("Skip segments scoring less than: ")
dlg.maximo = dialog.AddSlider("min pts/seg: ",maximo,-100,30,0)
--dlg.minimo = dialog.AddSlider("more than",minimo,30,600,0)
if PROBABLEFILTER then
dlg.FILTERMANAGEMENT=dialog.AddCheckbox("Disable filter during wiggle", FILTERMANAGEMENT) -- default true
dlg.GENERICFILTER=dialog.AddCheckbox("Always disable filter, unless for scoring", GENERICFILTER) -- default false
dlg.MUTATE= dialog.AddCheckbox("Mutate, no shake", MUTATE) -- default false (it's not recommended)
end
dlg.ok = dialog.AddButton("OK", 1)
dlg.cancel = dialog.AddButton("Cancel", 0)
if dialog.Show(dlg) > 0 then
fast = dlg.fast.value
fix_band = dlg.fix_band.value
--manipulate = dlg.manipulate.value
phases=dlg.phases.value
print("Mode ="..phases)
sphere_worst=dlg.sphere_worst.value
rebuild = dlg.rebuild.value
segStart= dlg.segStart.value
segEnd= dlg.segEnd.value
--minimo=dlg.minimo.value
maximo=dlg.maximo.value
if PROBABLEFILTER then
GENERICFILTER=dlg.GENERICFILTER.value
FILTERMANAGEMENT=dlg.FILTERMANAGEMENT.value
MUTATE=dlg.MUTATE.value
end
if GENERICFILTER then
FILTERMANAGEMENT=false --(because reduntant and to avoid enabling filters after wiggles)
MutClass(structure, false) -- GENERICFILTER bug: should be turned true again asap !!
MutClass(band, false)
MutClass(current, true)
MutClass(recentbest, true)
MutClass(save, true)
print("Always disable filter, unless for scoring")
end
if FILTERMANAGEMENT then
print("Disable filter during wiggle")
end
--actions
if phases== 1 or phases== 4 or phases>5 then tweek=true end
if phases== 2 or phases== 4 or phases==5 or phase==7 then tweekaround=true end
if phases== 3 or phases>4 then manipulate=true end
--For MIXTABLES
mixtables=dlg.mixtables.value
WORKONBIS={} -- reset / the table to use is a simple list of segments in any order
local compteur=0
for i = segStart, segEnd do -- basic list of segments (reset of WORKONBIS)
compteur=compteur+1
WORKONBIS[compteur]=i
end
if mixtables==2 then WORKONBIS=Reverselist(WORKONBIS) print("Backward walk")
elseif mixtables==3 then randomly=true WORKONBIS=ShuffleTable(WORKONBIS) print("Random walk")
elseif mixtables==4 then WORKONBIS=OutwardTable(WORKONBIS) print("Outward walk")
elseif mixtables==5 then WORKONBIS=InwardTable(WORKONBIS) print("Inward walk")
elseif mixtables==6 then WORKONBIS=MixInwardTable(WORKONBIS) print("Slice walk")
end -- else normal from first to last in the list
return true
end
return false
end
--It's only here that GENERICFILTER starts to make effect !!
if GetParam()==false then
return
end
--recentbest.Save() -- filter enabled ? NO because of Foldit BUG.
FakeRecentBestSave() -- should work properly on all situations
ini_score=Score() -- ok filter enabled here
print("Acid Tweeker starting at score: "..ini_score) -- note: if GENERICFILTER, always on !!
if filter.AreAllEnabled() then print("... without the filters !") end
bestScore=Score() -- for savebest, reset with default GENERICFILTER parameters (filter enabled or not)
loop=0
hop=0
function MAINAT()
while(true) do
print("################################")
local startlooptime=os.clock ()
local startloopscore=Score()
loop=loop+1
if loop ==2 then if not manipulate then manipulate = true print("Upgrading options: Adding manipulate-----") end end
if loop ==3 then if not fix_band then fix_band = true print("Upgrading options: Adding Fixing bands----------") end end
if loop ==4 then
if fast then fast = false print("Upgrading options: Disabling fast----------") end
if PROBABLEFILTER and MUTATE then MUTATE = false print("Upgrading options: Disabling mutate----------") end
end
if loop ==5 then if not rebuild then rebuild = true print("Upgrading options: Adding Rebuild before manipulate---------") end end
if loop ==6 then if not sphere_worst then sphere_worst=true print("Upgrading options: Adding sphere-----------") end end
if loop ==7 then if fix_band then fix_band = false print("Upgrading options: No Fixing bands----------") end end
--hop=hop+1
print("Loop ",loop, "Options:")
print("fast=",fast,", fix_band=",fix_band,", manipulate=",manipulate)
print(", rebuild=",rebuild, ", sphere=", sphere_worst, ", segs =",segStart,"-",segEnd)
print("Use only segments scoring at least",maximo,"pts")
if PROBABLEFILTER then
print("MUTATE=",MUTATE,"GENERICFILTER=",GENERICFILTER)
print("FILTERMANAGEMENT=",FILTERMANAGEMENT)
end
print("-------------------------------")
bestg=0
Run()
print("Best gain this loop: ",bestg," pts on seg ",winnerseg)
local stoplooptime=os.clock ()
local stoploopscore=Score()
print("This loop gained",round(stoploopscore-startloopscore),"in",round(stoplooptime-startlooptime)/60,"minutes")
--if minimo<600 then minimo=minimo+10 end -- good scoring segs will gain much with at
maximo=maximo-10 -- worst scoring segs will not gain with at, but if you've so much time, ok we try
print(">>>Total Gain: ", round(Score()-ini_score), "Score:", round(Score()),"Start score: ", round(ini_score))
print("CPU time =",round((stoplooptime-startRecTime)/60),"minutes")
end
end
function DumpErr(err)
start,stop,line,msg=err:find(":(%d+):%s()")
err=err:sub(msg,#err)
p('---')
if err:find('Cancelled')~=nil then
p("User stop.")
else
p("unexpected error detected.")
p("Error line:", line)
p("Error:", err)
end
LastWish()
end
function LastWish()
--recentbest.Restore()
FakeRecentBestRestore()
CI(1)
return2GlobalOriginalFilterSetting()
end
--MAINAT()
xpcall(MAINAT, DumpErr)
--end
