Recipe: Rotamate

created by lupussapien

Profile

• Name: Rotamate
• ID: 102298
• Shared with: Public
• Parent: None
• Children:
  • Rotamate (all positions)
• Created on: May 25, 2017 at 22:15 PM UTC
• Updated on: May 25, 2017 at 22:15 PM UTC
• Description:

  Test all positions of side chains and wiggle

Code

wait=6
for the_band = 1,band.GetCount() do
    print(the_band);
    band.SetStrength(the_band,0.5)
    band.SetGoalLength(the_band,band.GetLength(the_band))
end
while true do
    for s=1,structure.GetCount() do
        score=recentbest.GetScore()
        i=1
        while i<=rotamer.GetCount(s) do
            print("seg",s,"rot",i)
            recentbest.Save()
            pcall(rotamer.SetRotamer,s,i)
            structure.WiggleAll(wait,true,true)
            recentbest.Restore()
            new_score=recentbest.GetScore()
            if new_score>(score+0.1) then
                score=new_score
                i=0
            end
            i=i+1
        end
        if new_score>score then
            print("segment",s," ",new_score)
        end
    end
end