Recipe: nicm25.exi.SubScoring v1.00

created by Nicm25

Profile

• Name: nicm25.exi.SubScoring v1.00
• ID: 105208
• Shared with: Public
• Parent: None
• Children: None
• Created on: September 30, 2021 at 12:09 PM UTC
• Updated on: September 30, 2021 at 12:09 PM UTC
• Description:

  get sub scoring color (number mode, number passcount, nullable array data)

Code

-- created by Nicm25;
function pldc()
 local retd=dialog.CreateDialog("SubScoring ver0.00 - message")
 retd.la=dialog.AddLabel("choose one of subscores to be coloring.")
 retd.cc=dialog.AddCheckbox("clashing",false)
 retd.ci=dialog.AddCheckbox("ideality",false)
 retd.ca=dialog.AddCheckbox("backbone",false)
 retd.cs=dialog.AddCheckbox("sidechain",false)
 retd.cb=dialog.AddCheckbox("bonding",false)
 retd.ch=dialog.AddCheckbox("hiding",false)
 retd.cp=dialog.AddCheckbox("packing",false)
 retd.cw=dialog.AddCheckbox("pairwise",false)
 retd.cd=dialog.AddCheckbox("density",false)
-- retd.ce=dialog.AddCheckbox("extended",false)
 retd.si=dialog.AddSlider("pass count",3,1,10,0)
 retd.bt=dialog.AddButton("GO!",1)
 return retd
end

function plfa(avx,avd,avt)
 local lc=0
 local lfx=0
 local lfy=0
 local lfz=0
 for lc=1,avt[1] do
  lfy=lc+(avt[4]-avt[3])*3+9
  for lfx=1,7 do
   if lc+lfx>8.5 then
    avt[lfy+lfx-8]=avt[lfy+lfx-8]+avt[lc+(avt[4]-avt[3])*2+8]*avd[33-lfx]*avx
   end
  end
  for lfx=1,7 do
   if avt[1]-lc-lfx>-1.5 then
    avt[lfy+lfx-1]=avt[lfy+lfx-1]+avt[lc+(avt[4]-avt[3])*2+8]*avd[lfx+25]*avx
   end
  end
 end
 lfx=(avt[4]-avt[3])*3+9
 lfy=100.0
 lfz=100.0
 for lc=1,avt[1] do
  if (lc-0.5)%2.0<1.0 and avt[lc+lfx]<lfy then
   lfy=avt[lc+lfx]
  elseif avt[lc+lfx]<lfz then
   lfz=avt[lc+lfx]
  end
 end
 for lc=1,avt[1] do
  avt[lc+lfx]=avt[lc+lfx]-((lc-0.5)%2.0>1.0 and lfz or lfy)+avx*0.1
  if avt[lc+lfx]>1.5 then
   avt[lc+lfx]=1.5
  end
 end
 lfx=(avt[4]-avt[3])*3+9
 for lc=1,avt[1]-1 do
  avt[lc+(avt[4]-avt[3])*4+10]=math.sqrt(avt[lc+lfx])
 end
end

function run(avx,avy,avt)
local lc=0
local lfx=0
local stcn=""
local stcd={}
local stcs={}
stcs[1]=structure.GetCount()
stcs[2]=band.GetCount(false)
stcd[1]=5
stcd[2]=0
stcd[3]=6
stcd[4]=8
stcd[5]=9
stcd[6]=11
stcd[7]=4
stcd[8]=10
stcd[9]=8
stcd[10]=0
stcd[11]=9
stcd[12]=8
stcd[13]=8
stcd[14]=8
stcd[15]=0
stcd[16]=8
stcd[17]=9
stcd[18]=11
stcd[19]=6
stcd[20]=7
stcd[21]=0
stcd[22]=7
stcd[23]=14
stcd[24]=0
stcd[25]=12
stcd[26]=1.0
stcd[27]=-0.778
stcd[28]=0.589
stcd[29]=-0.429
stcd[30]=0.293
stcd[31]=-0.177
stcd[32]=0.079
stcs[3]=1
stcs[4]=stcs[1]
stcs[5]=0
stcs[6]=0
if avx<-0.5 or avx>9.5 or avy<0.5 or avy>100.5 then
 return 1
end
if stcs[1]<2.5 then
 print("sorry not support too few residues.")
 return 1
end
stcn=avx>0.5 and avx<1.5 and"clashing"or stcn
stcn=avx>1.5 and avx<2.5 and"ideality"or stcn
stcn=avx>2.5 and avx<3.5 and"backbone"or stcn
stcn=avx>3.5 and avx<4.5 and"sidechain"or stcn
stcn=avx>4.5 and avx<5.5 and"bonding"or stcn
stcn=avx>5.5 and avx<6.5 and"hiding"or stcn
stcn=avx>6.5 and avx<7.5 and"packing"or stcn
stcn=avx>7.5 and avx<8.5 and"pairwise"or stcn
stcn=avx>8.5 and avx<9.5 and"density"or stcn
undo.SetUndo(false)
behavior.SetWigglePower("m")
stcs[5]=-2000
stcs[6]=200
for lc=1,stcs[1] do
 stcs[lc+6]=current.GetSegmentEnergyScore(lc)
 if stcs[lc+6]>stcs[5] then
  stcs[5]=stcs[lc+6]
 end
 if stcs[lc+6]<stcs[6] then
  stcs[6]=stcs[lc+6]
 end
end
if stcs[6]<-300 or stcs[5]-stcs[6]>150 then
 return 1
end
stcs[5]=-500
for lc=1,stcs[1] do
 if avx<0.5 then
  lfx=avt[lc]+stcs[6]
 else
  lfx=current.GetSegmentEnergySubscore(lc,stcn)
 end
 stcs[lc+(stcs[4]-stcs[3])+7]=lfx
 if lfx-stcs[lc+6]>stcs[5] then
  stcs[5]=lfx-stcs[lc+6]
 end
end
stcs[5]=stcs[5]+30.0
lfx=(stcs[4]-stcs[3])+7
for lc=1,stcs[1] do
 stcs[lc+lfx]=stcs[lc+lfx]-stcs[5]
 stcs[lc+(stcs[4]-stcs[3])*2+8]=stcs[lc+6]-stcs[lc+lfx]
end
lfx=(stcs[4]-stcs[3])*3+9
for lc=1,stcs[1] do
 stcs[lc+lfx]=0.0
end
plfa(0.0025,stcd,stcs)
stcs[(stcs[4]-stcs[3])*5+11]=1.0
for lc=1,stcs[1]-1 do
 lfx=band.AddBetweenSegments(lc,lc+1,3,
  stcd[string.byte(structure.GetAminoAcid(lc+1),1)-96]+(stcs[1]-lc<1.5 and 2 or 1),0)
 stcs[lc+(stcs[4]-stcs[3])*5+11]=band.GetLength(lfx)
 band.SetStrength(lfx,9.99)
 band.SetGoalLength(lfx,stcs[lc+(stcs[4]-stcs[3])*5+11]-stcs[lc+(stcs[4]-stcs[3])*4+10])
end
structure.WiggleAll(10)
stcs[5]=1
while stcs[5]<avy-0.5 do
 lfx=(stcs[4]-stcs[3])+7
 for lc=1,stcs[1] do
  stcs[lc+(stcs[4]-stcs[3])*2+8]=current.GetSegmentEnergyScore(lc)-stcs[lc+lfx]
 end
 plfa(0.0025,stcd,stcs)
 lfx=stcs[4]-stcs[3]
 for lc=1,stcs[1]-1 do
  band.SetGoalLength(stcs[2]+lc,stcs[lc+lfx*5+11]-stcs[lc+lfx*4+10])
 end
 structure.WiggleAll(10)
 stcs[5]=stcs[5]+1
end
undo.SetUndo(true)
band.DeleteAll()
return 0
end

local lc=0
local lfi=0
local slen=0
local tdr=pldc()
local demod={}
lfi=dialog.Show(tdr)
if lfi>0.5 then
 lfi=(tdr.cc.value and 11 or 0)+(tdr.ci.value and 12 or 0)+(tdr.ca.value and 13 or 0)+
  (tdr.cs.value and 14 or 0)+(tdr.cb.value and 15 or 0)+(tdr.ch.value and 16 or 0)+
  (tdr.cp.value and 17 or 0)+(tdr.cw.value and 18 or 0)+(tdr.cd.value and 19 or 0)
--  (tdr.ce.value and 10 or 0)
 if lfi<9.5 or lfi>20.5 then
  print("choose error")
 else
  if lfi<10.5 then
-- demodata, can be exchange freely.
   slen=structure.GetCount()
   for lc=1,slen do
--  rainbow score
    demod[lc]=math.abs(0.5-lc/slen)*100.0
--  reverse score
--  demod[lc]=current.GetSegmentEnergyScore(lc)*-1.0
   end
  end
  lfi=run(lfi-10,tdr.si.value,demod)
 end
 if lfi>0.5 then
  print("terminated by exception error")
 end
end

Comments

[Nicm25]

thank you for your interest.
this is by product of bootstrap, where i prepare tools myself from beginning
and my personal 'Executable Information such package'(exi).

In this little script, get coloring by sub score each segment.
this script will try to change the ideality to change scores, and you will set result using relative score coloring.

3 arguments
mode: select that subscores to evaluate and switch modes. check and select them in the dialog window.
range: 0-9, function:
0:"extended"(deactivated)
1:"clashing", 2:"ideality", 3:"backbone"
4:"sidechain", 5:"bonding", 6:"hiding"
7:"packing", 8:"pairwise", 9:"density"
passcount: compare residuals to cancel out errors, more passes, more accurate coloring will be.
range: 1-10 (ext1-100), default: 3, function: 1 is one passing, 10 is ten passing
data: you can extend this source code and color it into any pattern you like. and rainbow and reverse score are attached as demo codes.
default: nil, function: try color according to number array
int return: whether it was successfully. function: 0 is okay, else is problem