Code
--[[
Rav3n_pl Compressor v2.1
trying to compress/decompress protein accepting loss of points between pulls
]]--
----------- options below VVVVV ---------------------
cLoops=150 --<<< SET NUMBER OF LOOPS
decomp=false --true --true for DeCompression instead of compression
modualtor=false --true --changing compression/decompression each loop
useRegions={ --set regions that have to be used in all bands
--{1,20}, --there are exaples, uncomment and edit
--{25,55},
--{100,210},
}
compressFrac=5 --make bands shorter by that much points
minSkip=15 --minimum segment distance between banded segments
numBands=8 --how many bands use at once
fastQstab=true --false --true --only 1 shake and 1 wiglle when true
useFuze=true -- use Fuze after qStab
fuzeScore=-1 --how close we have to be to run Fuze
allLoop=true --false --work in all-loop mode. sometimes work better than structure mode :)
S2H=false --all bands are between sheets and helixes
struct=false --all bands have at least one end on structure (not loop)
noLoops=false --band can`t have any end on loop
lastBands=0.3 --starting band str
bandStr=1.0 -- max band strenght
minDist=7 --mimum band length
slowBands=true --bands strenght are raised few times till score drops by %
percLoss=1 --pulling stops when score drops by that percent (ie 2=200pts when 10k pts)
repeatGood=false --true --repeating good bands if true
pullingCI=1 --0.6--clash impotrance during pull
maxLoss=30 --maximum acceptable LOSS after Fuze. also lowering fuzeScore
reloadBest=5 --reload best solution after that many worst ones
normal=true --set false for exploration puzles
------------ end of options ^^^^^^
-- "lua v1 in v2" library by rav3n_pl
--just add it in front of your v1 code and use v2 and v1 code in v2 scripts :)
-- print(arg1[,...,argN]) no change :)
function are_conditions_met()
return current.AreConditionsMet()
end
function band_add_segment_segment(sgi1, sgi2)
band.AddBetweenSegments(sgi1, sgi2)
end
function band_delete(bndIdx)
if bndIdx~= nil then
band.Delete(bndIdx)
else
band.DeleteAll()
end
end
function band_disable(bndIdx)
if bndIdx~=nil then
band.Disable(bndIdx)
else
band.DisableAll()
end
end
function band_enable(bndIdx)
if bndIdx~=nil then
band.Enable(bndIdx)
else
band.EnableAll()
end
end
function band_set_length(bndIdx, len)
band.SetGoalLength(bndIdx, len)
end
function band_set_strength(bndIdx, str)
band.SetStrength(bndIdx, str)
end
function get_band_count()
return band.GetCount()
end
function deselect_all()
selection.DeselectAll()
end
function deselect_index(sgn)
selection.Deselect(sgn)
end
function select_all()
selection.SelectAll()
end
function select_index(sgn)
selection.Select(sgn)
end
function select_index_range(sg1,sg2)
selection.SelectRange(sg1,sg2)
end
function do_freeze(bbone,schain)
freeze.FreezeSelected(bbone,schain)
end
function do_unfreeze_all()
freeze.UnfreezeAll()
end
function do_global_wiggle_all(iters)
structure.WiggleAll(iters,true,true)
end
function do_global_wiggle_backbone(iters)
structure.WiggleAll(iters, true,false)
end
function do_global_wiggle_sidechains(iters)
structure.WiggleAll(iters,false,true)
end
function do_local_rebuild(iters)
structure.RebuildSelected(iters)
end
function do_local_wiggle(iters)
structure.LocalWiggleSelected(iters,true,true)
end
function do_mutate(iters)
structure.MutateSidechainsSelected(iters)
end
function do_shake(iters)
structure.ShakeSidechainsSelected(iters)
end
function do_sidechain_snap(sgn, snap)
rotamer.SetRotamer(sgn, snap)
end
function get_sidechain_snap_count(sgn)
return rotamer.GetCount(sgn)
end
function load_structure()
save.LoadSecondaryStructure()
end
function save_structure()
save.SaveSecondaryStructure()
end
function quickload(slot)
save.Quickload(slot)
end
function quicksave(slot)
save.Quicksave(slot)
end
function get_exploration_score()
return current.GetExplorationMultiplier()
end
function get_ranked_score()
return current.GetScore()
end
function get_score()
return current.GetEnergyScore()
end
function get_segment_distance(sg1,sg2)
return structure.GetDistance(sg1,sg2)
end
function get_aa(sn)
return structure.GetAminoAcid(sn)
end
function get_segment_count()
return structure.GetCount()
end
function get_ss(sn)
return structure.GetSecondaryStructure(sn)
end
function is_hydrophobic(sn)
return structure.IsHydrophobic(sn)
end
function replace_aa(aa)
for i=1,structure.GetCount() do
if selection.IsSelected(i) then
structure.SetAminoAcid(i, aa)
end
end
end
function replace_ss(ss)
for i=1,structure.GetCount() do
if selection.IsSelected(i) then
structure.SetSecondaryStructure(i,ss)
end
end
end
function get_segment_score(sg)
return current.GetSegmentEnergyScore(sg)
end
function get_segment_score_part(score_part,sg)
return current.GetSegmentEnergySubscore(sg,score_part)
end
function reset_puzzle()
puzzle.StartOver()
end
function restore_abs_best()
absolutebest.Restore()
end
function restore_credit_best()
creditbest.Restore()
end
function reset_recent_best()
recentbest.Save()
end
function restore_recent_best()
recentbest.Restore()
end
function set_behavior_clash_importance(ci)
behavior.SetClashImportance(ci)
end
-- end of library
p=print
CI=set_behavior_clash_importance
segCnt=get_segment_count()
while get_ss(segCnt)=="M" do segCnt=segCnt-1 end
function Score()
local s=0
if normal==true then
s=get_score(true)
else
s=get_ranked_score(true)
end
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 round(x)--cut all afer 3-rd place
return x-x%0.001
end
function down(x)
return x-x%1
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 do_shake(1)
elseif how == "wb" then do_global_wiggle_backbone(2)
elseif how == "ws" then do_global_wiggle_sidechains(2)
elseif how == "wa" then do_global_wiggle_all(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=get_ss(i)
if s~="L" then
save_structure()
ok=true
break
end
end
if ok then
select_all()
replace_ss("L")
end
end
function qStab()
CI(0.1)
Wiggle("s",1)
select_all()
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
quickload(slot)
else
scr=s
quicksave(slot)
end
return scr
end
function Fuze(slot)
local scr=Score()
quicksave(slot)
select_all()
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)
end
--[[
Tlaloc`s math library
------------------------------------------------------------------------
The original random script this was ported from has the following notices:
Copyright (c) 2007 Richard L. Mueller
Hilltop Lab web site - http://www.rlmueller.net
Version 1.0 - January 2, 2007
You have a royalty-free right to use, modify, reproduce, and
distribute this script file in any way you find useful, provided that
you agree that the copyright owner above has no warranty, obligations,
or liability for such use.
------------------------------------------------------------------------
]]--
local lngX = 1000
local lngC = 48313
local function _random(m,n)
local A_Hi = 63551
local A_Lo = 25354
local M = 4294967296
local H = 65536
function _MWC()
local S_Hi = math.floor(lngX / H)
local S_Lo = lngX - (S_Hi * H)
local C_Hi = math.floor(lngC / H)
local F1 = A_Hi * S_Hi
local F2 = (A_Hi * S_Lo) + (A_Lo * S_Hi) + C_Hi
lngX = ((F2 - (math.floor(F2 / H) * H)) * H) + (A_Lo * S_Lo) + lngC - (C_Hi * H)
lngX = lngX - (math.floor(lngX / M) * M)
lngC = math.floor((F2 / H) + F1)
return lngX
end
if n == nil and m ~= nil then
n = m
m = 1
end
if (m == nil) and (n == nil) then
return _MWC() / M
else
if n < m then
return nil
end
return math.floor((_MWC() / M) * (n - m + 1)) + m
end
end
local function _abs(value)
if value < 0 then
return -value
else
return value
end
end
local function _floor(value)
return value - (value % 1)
end
local function _randomseed(s)
if s==nil then
s=math.abs(Score())
s=s%0.001
s=1/s
while s<10000000 do s=s*10 end
s=s-s%1
end
lngX = s
end
math=
{
abs = _abs,
floor = _floor,
random = _random,
randomseed = _randomseed,
}
math.randomseed()
--[[ End math library ]]--
bestScore=Score()
function SaveBest()
if not current.AreConditionsMet() then return end
local g=Score()-bestScore
if g>0 then
p("Gained another ",round(g)," pts.")
bestScore=Score()
quicksave(3)
end
end
function MakeBands(num)
local done=false
local s1=math.random(segCnt)
local s2=math.random(segCnt)
if s1>s2 then s1,s2=s2,s1 end
local d=get_segment_distance(s1,s2)
if s2-s1>=minSkip and d>=minDist then done=true end
if (done and #useRegions>0) then
done=false
for a=1,#useRegions do
local ss=useRegions[a][1]
local se=useRegions[a][2]
if (s1>=ss and s1<=se) or (s2>=ss and s2<=se) then
done=true
break
end
end
end
local ss1=get_ss(s1)
local ss2=get_ss(s2)
if (done and noLoops) then
if ss1=="L" or ss2=="L" then done=false end
end
if (done and struct) then
if ss1=="L" and ss2=="L" then done=false end
end
if (done and S2H) then
if (ss1=="E" or ss2=="E") and (ss1=="H" or ss2=="H") and (ss1~=ss2) then
done=true
else
done=false
end
end
if done then
num=num-1
mkBand(s1,s2)
bands[#bands+1]={s1,s2}
end
if num>0 then return MakeBands(num) end --tail call
end
function mkBand(s1,s2)
band_add_segment_segment(s1,s2)
local len=get_segment_distance(s1,s2)
if decomp==true then
len=len+compressFrac
else
len=len-compressFrac
end
if len<3 then len=3 end --not make shorter band, useless
band_set_length(get_band_count(),len)
end
bands={}
function Repeat_bands(bands)
band_delete()
for i=1,#bands do
local s1=bands[i][1]
local s2=bands[i][2]
mkBand(s1,s2)
end
end
function Bandstr(str) --set all band strengt
if str<0.1 then str=0.1 end
if str>10 then str=10 end
for i=1, get_band_count() do
band_set_strength(i, str)
end
end
function SaveRB(slot)
quicksave(slot)
restore_recent_best()
SaveBest()
quickload(slot)
end
sscore=Score() --starting score
function Compressor(numTries)
p("Starting Compressor v2, ",numTries," loops.")
if normal==false then p("Using exploration options.") end
if allLoop then AllLoop() end
quicksave(3)
quicksave(7) --save state for losing
badOnes=0
reset_recent_best()
local best=false
for i=1,numTries do
loss=Score()*percLoss/100 --pulling till we lost some points
band_delete()
if best==true and repeatGood==true then
p("Repeating last bands.")
if modualtor==true then --switch
decomp= not decomp
end
Repeat_bands(bands)
else
bands={}
MakeBands(numBands)
end
local ls=Score()
local tx="ompressing."
if decomp==true then tx="Dec"..tx else tx="C"..tx end
p("Loop ",i," of ",numTries," started. ",tx," Current score: ",round(ls))
CI(pullingCI)
select_all()
reset_recent_best()
if slowBands then
for str=lastBands,bandStr,0.07 do--search enough band strenght to move
restore_recent_best() --because sometimes it makes points during pull :D
local ss=Score()
Bandstr(str)
Wiggle("wb",1)
if ss-Score()>loss then
lastBands=str-0.1
break
end
end
else
Bandstr(bandStr)
Wiggle("wb",1)
end
SaveRB(4) --because sometimes it missing fractions
band_delete()
qStab()
if useFuze and Score()> (bestScore-fuzeScore) then
SaveBest()
Fuze(4)
else
SaveBest()
end
if maxLoss>0 then
if Score()>bestScore-maxLoss then
quicksave(7) --save actual "best" solution
else
badOnes=badOnes+1
if badOnes >=reloadBest then
badOnes=0
quickload(3)
else
quickload(7) --load "second best"
end
end
else
quickload(3)
end
local es=Score()
if es>ls then best=true else best=false end --repeating all bands making points
p("Loop ",i," gain ",round(es-ls)," ;total gain ",round(bestScore-sscore))
if modualtor==true then --switch
decomp= not decomp
end
end
quickload(3)
if allLoop then load_structure() end
p("Total gain: ",round(Score()-sscore))
end
--main call
Compressor(cLoops)
--end of scipt
