Recipe: iwdn ufreeze SC 1.0

created by ichwilldiesennamen

Profile

• Name: iwdn ufreeze SC 1.0
• ID: 104256
• Shared with: Public
• Parent: sel_freeze_SC
• Children: None
• Created on: December 29, 2020 at 20:16 PM UTC
• Updated on: December 29, 2020 at 20:16 PM UTC
• Description:

  Freeze/unfreeze selected sidechains

Code

--iwdn ufreeze SC
--Version 1.0 201229
--Recipe to freeze/unfreeze selected sidechains. 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 all selected residues
function process()  
  for m=1,#toWorkOn do
    local frzback, frzside = freeze.IsFrozen(toWorkOn[m])
    if (frzside == true) then
      freeze.Unfreeze(toWorkOn[m], false, true) --backbone, sidechain
    else
      freeze.Freeze(toWorkOn[m], false, true) --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.
This tool freezes selected or all sidechains. 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 sidechains 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!