Recipe: Fuze-Relax 1.2

created by Serca

Profile

• Name: Fuze-Relax 1.2
• ID: 103408
• Shared with: Public
• Parent: None
• Children: None
• Created on: April 15, 2020 at 19:42 PM UTC
• Updated on: April 15, 2020 at 19:42 PM UTC
• Description:

  Fuzes protein from low clashing importance to high, using backbone-only wiggle and sidechain-only wiggle toghether with shake to find best solution

Code

function ScoreReturn()
	x = current.GetEnergyScore()
	return x-x%0.1
end 

function ScoreBBReturn()
	x = 0
	for i=1, proteinLength do
		x = x + current.GetSegmentEnergySubscore(i, "Backbone") + current.GetSegmentEnergySubscore(i, "Bonding") + current.GetSegmentEnergySubscore(i, "Ideality")/3 + current.GetSegmentEnergySubscore(i, "Pairwise") + current.GetSegmentEnergySubscore(i, "Packing") + current.GetSegmentEnergySubscore(i, "Hiding")
		-- no: + current.GetSegmentEnergySubscore(i, "Packing")
		-- print (i, "subscore:",x)
	end

	return x-x%0.001
end 

proteinLength=structure.GetCount ()

print ("Fuze started at "..ScoreReturn(), "Backbone score "..ScoreBBReturn())

  undo.SetUndo(false) 
  
  CI=0.05
  behavior.SetClashImportance(0.05)
  structure.ShakeSidechainsAll (1)
    --disable undo for everything except fuze
  structure.WiggleAll (2)
  print ("CI = "..CI..". Score is "..ScoreReturn(), "Backbone score "..ScoreBBReturn())
  
  CI=0.25
  behavior.SetClashImportance(0.25)
  structure.WiggleAll (2, 0, 1)
  structure.WiggleAll (2)
  print ("CI = "..CI..". Score is "..ScoreReturn(), "Backbone score "..ScoreBBReturn())
  
  
  CI=1
  behavior.SetClashImportance(1)
  structure.ShakeSidechainsAll (1)
  undo.SetUndo(true) 
  structure.WiggleAll (5, 1, 0)
  print ("CI = "..CI..". Score is "..ScoreReturn(), "Backbone score "..ScoreBBReturn())
  undo.SetUndo(false) 
  
  ci1Score = ScoreReturn()
  save.Quicksave(100)
  
  CI=0.07
  print ("...last shake")
  behavior.SetClashImportance(0.07)
  structure.WiggleAll (2, 0, 1)

  CI=1
  behavior.SetClashImportance(1)
  undo.SetUndo(true)
  structure.WiggleAll (20)
  print ("Finished at "..ScoreReturn(), "Backbone score "..ScoreBBReturn())

  if ScoreReturn() < ci1Score then save.Quickload(100) end