Recipe: MicroIdealize 1.1

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• Name: MicroIdealize 1.1
• ID: 49016
• Shared with: Public
• Parent: MicroIdealize 1.0
• Children:
  • MicroIdealize 1.1.R
  • Residue
• Created on: May 02, 2014 at 12:36 PM UTC
• Updated on: May 02, 2014 at 12:36 PM UTC
• Description:

  See MicroIdealize 1.0

Code

kOriginalStructureOrNewBest = 1   -- the starting structure, or any subsequent improvement, will be stored in this quicksave slot

best_score = 0

idealize_length = 3
min_residue = 1
max_residue = 999

sphere = {}
kSphereRadius = 10

function r3 ( i )

    -- printing convenience

    return i - i % 0.001

end

function GetScore ()

    score = current.GetEnergyScore () 

    return score

end

function SphereSelect ( start_idx , end_idx )

    for i = 1 , n_residues do
        sphere [ i ] = false
    end

     for  i = 1 , n_residues do
         for j = start_idx , end_idx do
             if ( structure.GetDistance ( i , j ) < kSphereRadius ) then
                sphere [ i ] = true
             end
        end
    end

    selection.DeselectAll ()
 
    for i = 1 , n_residues do
        if ( sphere [ i ] == true ) then
            selection.Select ( i )
        end
    end

end


function Go ( sz )

    for i = min_residue - 1 , max_residue - sz do
       
        print ( i + 1 .. "-" .. i + sz )

        save.Quickload ( kOriginalStructureOrNewBest )

        if ( i > 0 ) then
             structure.InsertCut ( i )
        end

        if ( i < n_residues ) then
            structure.InsertCut ( i + sz )
        end

        selection.DeselectAll ()
        selection.SelectRange ( i + 1 , i + sz )
        
        structure.IdealizeSelected ()

        if ( i > 0 ) then
             structure.DeleteCut ( i )
        end

        if ( i < n_residues ) then
            structure.DeleteCut ( i + sz )
        end

        SphereSelect ( i + 1 , i + sz )

        structure.WiggleSelected ( 12 )     

        score  = GetScore ()

        if ( score > best_score  ) then

            best_score =  score
            print ( "Improvement to "..  r3 ( best_score )  )
 
            save.Quicksave ( kOriginalStructureOrNewBest )

        end
 
     end


end

-- in puzzles where segments are locked, do not allow user to start there, find the first unlocked segment
function GetPuzzleStart () --StackOverflow
    if ( structure.IsLocked ( 1 ) ) then
        for s = 2 , structure.GetCount () do
            if ( structure.IsLocked ( s ) == false ) then
                return s -- this is the first unlocked segment, this is where the user puzzle truly begins
            end
        end
        return 1 -- ummm, whole puzzle is locked?
    else
        return 1
    end
end

function GetParameters ()

    local dlog = dialog.CreateDialog ( "MicroIdealize" )
    local n_min = GetPuzzleStart ()
    
    dlog.idealize_length = dialog.AddSlider ( "Idealize length" , idealize_length , 1 , 20 , 0 )  
    dlog.min_residue = dialog.AddSlider ( "Min residue" , n_min , n_min , n_residues , 0 )  
    dlog.max_residue = dialog.AddSlider ( "Max residue" , n_residues , n_min , n_residues , 0 )  

    dlog.ok = dialog.AddButton ( "OK" , 1 )
    dlog.cancel = dialog.AddButton ( "Cancel" , 0 )

    if ( dialog.Show ( dlog ) > 0 ) then
    
        idealize_length = dlog.idealize_length.value
        min_residue = dlog.min_residue.value
        max_residue = dlog.max_residue.value
  
        return true
      else
        return false
    end

end


function main ()

    print (  "MicroIdealize" )

    band.DisableAll ()

    save.Quicksave ( kOriginalStructureOrNewBest )
    best_score = GetScore ()
    print ( "Start score " .. r3 ( best_score ) )

    n_residues = structure.GetCount ()

    if ( GetParameters () == false ) then
      return                -- graceful exit
    end

    Go ( idealize_length )

    save.Quickload ( kOriginalStructureOrNewBest )

end

function cleanup ()
   
    print ( "Cleaning up" )
    behavior.SetClashImportance ( 1.0 )
    save.Quickload ( kOriginalStructureOrNewBest )

    band.EnableAll ()

end

--main ()
xpcall ( main , cleanup )

Comments

[StackOverflow]

I've added a check for docking puzzles, where most of the puzzle is locked (greyed out).

In those cases, the slidebars do not start at segment 1, but at whatever segment is the start of the user part of the puzzle (unlocked).

Just a convenience thing.

Full credit to spvincent for the original script.