Recipe: iwdn ufreeze SS 1.0

created by ichwilldiesennamen

Profile

• Name: iwdn ufreeze SS 1.0
• ID: 104255
• Shared with: Public
• Parent: sel_freeze_SS
• Children:
  • Unfreeze backbones
  • iwdn ufreeze All 1.0
• Created on: December 29, 2020 at 20:16 PM UTC
• Updated on: December 29, 2020 at 20:16 PM UTC
• Description:

  Freeze/unfreeze selected secondary structure

Code

--iwdn ufreeze SS
--Version 1.0 201229
--Recipe to freeze/unfreeze selected segments. The selection is freeze-inverted afterwards.

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

--freeze/unfreeze all selected residues
function process()
  for m=1,#toWorkOn do
    local frzback, frzside = freeze.IsFrozen(toWorkOn[m])
    if (frzback == true) then
      freeze.Unfreeze(toWorkOn[m], true, false) --backbone, sidechain
    else
      freeze.Freeze(toWorkOn[m], true, false) --backbone, sidechain
    end
  end
end

function main()
  findToWorkOn()
  process()
end

--xpcall(main, cleanup)
main()

Comments

[ichwilldiesennamen]

This recipe is part of my typical design-toolbox.
Equivalent to ufreeze SC but freezing only the backbone instead of the sidechain.
This tool freezes selected backbones (Secondary Structure: SS) or all backbones. If there are selected segments before this recipe is run then only these will be frozen/unfrozen. If there is no selection before it is run then all freezable backbone-segemets are frozen. This recipe is invertive so that already frozen segments in the selection become unfrozen after running this recipe.
I hope this is helpful. It sure was for me.

Happy folding to all!