Recipe: Sheet Polar Bonding Bander v1

created by phallicies

Profile

• Name: Sheet Polar Bonding Bander v1
• ID: 45198
• Shared with: Public
• Parent: None
• Children:
  • Sheet Polar Bonding Bander v1.1
• Created on: January 16, 2013 at 18:16 PM UTC
• Updated on: January 16, 2013 at 18:16 PM UTC
• Description:

  Bonds the polar Atoms of sheets together to form a better connection as well as find sheets that can be bonded and tries to band them.

Code

rtob = {}
btor = {}
bonds = {}
sheets = {}
count=1
count2=1
count3=1
cbonds=0

options = dialog.CreateDialog("Options")
options.ci = dialog.AddSlider("CI:",1,.01,1,1)
options.distance = dialog.AddSlider("Search Distance",5.5,4,7,1)
options.nosearch = dialog.AddCheckbox("No Searching Enabled",true)
options.bndstr = dialog.AddSlider("Band Strength",1.5,.1,10,1)
options.okay = dialog.AddButton("Okay",1)
dialog.Show(options)

ci=options.ci.value
distance=options.distance.value
nosearch=options.nosearch.value
bndstr=options.bndstr.value

behavior.SetClashImportance(ci)

band.DeleteAll()

segs=structure.GetCount()

print("Enumerating Array with Sheet Segments.")

for i=1,segs do                                                                                --12
    if structure.GetSecondaryStructure(i)=="E" then
    sheets[count] = {i}
    count=count+1
end
    btor[i]={0,0,0}
    rtob[i]={0,0,0}
end

print("")
print("Finding Bondable Polar Atoms...")

for i=1, count do
    for j=i+1,count-1 do                                                                       --23
        if sheets[j][1]-sheets[i][1]>2 then

            band.AddBetweenSegments(sheets[i][1],sheets[j][1],1,4)
            bandlen = band.GetLength(1)

            if bandlen>2.5 and bandlen<4 then
                cbonds=cbonds+1
                bonds[cbonds]={sheets[i][1],sheets[j][1],1,4}
            end
        if nosearch==false then
            if bandlen>2.5 and bandlen<distance then
                if rtob[i][1] == 0 then
                    rtob[i] = {bandlen,sheets[i][1],sheets[j][1]}
                    count2=count2+1
                else
                    if rtob[i][1] > bandlen then
                        rtob[i] = {bandlen,sheets[i][1],sheets[j][1]}
                    end
                end
            end            
        end                                                                  --33
            band.Delete(1)
        end
    end
    for k=i+1,count-1 do
        if sheets[k][1]-sheets[i][1]>2 then

            band.AddBetweenSegments(sheets[i][1],sheets[k][1],4,1)
            bandlen = band.GetLength(1)

            if bandlen>2.5 and bandlen<4 then
                cbonds=cbonds+1
                bonds[cbonds]={sheets[i][1],sheets[k][1],4,1}
            end
        if nosearch==false then
            if bandlen>2.5 and bandlen<distance then
                if btor[i][1] == 0 then
                    btor[i] = {bandlen,sheets[i][1],sheets[k][1]}
                    count3=count3+1
                else
                    if btor[i][1] > bandlen then
                        btor[i] = {bandlen,sheets[i][1],sheets[k][1]}
                    end
                end
            end
        end
            band.Delete(1)
        end
    end
end

--del1=0
--for i=1,count2-1 do
--    print(rtob[i][1],rtob[i][2],rtob[i][3],rtob[i][4])                   --53
--end
--del2=0
--for i=1,count3-1 do
--    print(btor[i][1],btor[i][2],btor[i][3],btor[i][4])
--end

print("Banding Currently Bonded Atoms.")

for i=1,cbonds do
    band.AddBetweenSegments(bonds[i][1],bonds[i][2],bonds[i][3],bonds[i][4])
    band.SetStrength(i,bndstr)
    band.SetGoalLength(i,3)
end

print("Banding Polar Atoms Close to Bonding")


if nosearch==false then
for i=1,structure.GetCount() do
    if rtob[i][1]==0 then
    else
        band.AddBetweenSegments(rtob[i][2],rtob[i][3],1,4)
        band.SetGoalLength(band.GetCount(),3)
    end
    if btor[i][1]==0 then
    else
        band.AddBetweenSegments(btor[i][2],btor[i][3],4,1)
        band.SetGoalLength(band.GetCount(),3)
    end
end
end
print("")
print("All banding done. Take time to eliminate all excess bands")
print("or the ones you dont want. Hit okay when done.")

pause=dialog.CreateDialog("Hit Okay when Ready")
pause.okay=dialog.AddButton("Okay",1)
dialog.Show(pause)

structure.WiggleAll(5)
behavior.SetClashImportance(.5*ci)
structure.ShakeSidechainsAll(2)
behavior.SetClashImportance(ci)
structure.WiggleAll(10)