Recipe: iwdn hxb 1.0

created by ichwilldiesennamen

Profile

• Name: iwdn hxb 1.0
• ID: 104254
• Shared with: Public
• Parent: iwdn_hxb_1.0
• Children: None
• Created on: December 29, 2020 at 19:53 PM UTC
• Updated on: December 29, 2020 at 19:53 PM UTC
• Description:

  Helix bander

Code

--iwdn hxb
--Version: 1.0 201226
--Adds bands in helix to segment n+3 and n+4. This can be used to safely clean up a helix or to close a cut in a helix.

function wait(seconds)
  local start = os.time()
  repeat until os.time() > start + seconds
end

function round(inNum)
  return inNum-inNum%0.001
end

--Determine which sidechains shall be processed. The user needs to select them before running this recipe!
toWorkOn = {}
toWorkOnIdx = 1
function findToWorkOn()
  residues = structure.GetCount()
  for m=1,residues do
    if (selection.IsSelected(m) == true) then
      toWorkOn[toWorkOnIdx] = m
      toWorkOnIdx = toWorkOnIdx+1 
    end
  end
  
  --If user has not selected anything beforehand then choose all non-locked residues.
  if (toWorkOnIdx == 1) then
    for m=1,residues do
      if (structure.IsLocked(m) == false) then
	    toWorkOn[toWorkOnIdx] = m
        toWorkOnIdx = toWorkOnIdx+1 
	  end
    end
  end
  
  --If still toWorkOn is empty then this is an error.
  if (toWorkOnIdx == 1) then
    print("Error. No residues to work on could be found!")
	return
  end
end

function getScore()
  if (metrics_enable == 1) then
    tmpVal = metric.GetBonusTotal()+current.GetScore()
    return tmpVal
  else
    return current.GetScore()
  end
end

function process()
  endSegment = toWorkOn[#toWorkOn]
  for m=1, #toWorkOn do
    currSegment = toWorkOn[m]
    if (currSegment+4 <= endSegment) then
      band.AddBetweenSegments(currSegment, currSegment+3)
      band.AddBetweenSegments(currSegment, currSegment+4)
    end
  end
  band.AddBetweenSegments(currSegment, endSegment-3)
end

function main()
  print("Running iwdn hxb...")
  findToWorkOn()
  process()
  print("iwdn_hxb has finished!")
end --main

--xpcall(main, cleanup)
main()

Comments

[ichwilldiesennamen]

This recipe is part of my typical design-toolbox.
hxb stands for "helix bander". There are already some recipes out there that do this but I wanted to keep it as simple as possible.
This recipe should be used on helix only. It will add bands to n+3 and n+4 segment.
To use this, select the consecutive segment-range of the helix that you want to add these bands on. Then run this recipe and the bands will be created over all the selected helix-range. Attention: If you have not selected anything before running this recipe then bands will be applied to all non-locked segements which could be a mess :).
That's it. This has been quite helpful for me especially with linker-puzzles and when a helix has deformed.

Happy folding to all!