Recipe: nspc - Mutate Interface

created by nspc

Profile

• Name: nspc - Mutate Interface
• ID: 105281
• Shared with: Public
• Parent: None
• Children:
  • Mutate Interface by nspc
  • Mutate Interface nspc
  • nspc - Mutate Interface_
• Created on: October 16, 2021 at 13:04 PM UTC
• Updated on: October 16, 2021 at 13:04 PM UTC
• Description:

  for binder puzzles, detect interface (Binder segments near target) and apply mutate.

Code

-- Functions Utils --

function GetUnlockedAndLockedSegments()

    local count = structure.GetCount()
    local lockeds = {}
    local unlockeds = {}
    
    for i = 1, count do
        if structure.IsLocked(i) then
            lockeds[#lockeds+1] = i
        else
            unlockeds[#unlockeds+1] = i
        end
    end
    
    return lockeds, unlockeds
end


function IsNearLocked(index, lockeds, lockedsCount)

    minDistance = 10000 -- like a max value

    for i = 1, lockedsCount do
        local distance = structure.GetDistance(index, lockeds[i])
        
        if (distance < minDistance) then
            minDistance = distance;
        end
    end
    
    return minDistance <= parameters.minDistance
end

function DetectInterface()

    selection.DeselectAll()

    local lockeds, unlockeds = GetUnlockedAndLockedSegments()
    local lockedCount = #lockeds
    local unlockedsCount = #unlockeds
    
    local selectedCount = 0
    
    for i = 1, unlockedsCount do
        local segmentIndex = unlockeds[i]

        if IsNearLocked(segmentIndex, lockeds, lockedCount) then
            selection.Select(segmentIndex)
            selectedCount = selectedCount + 1
        end
    end
    
    print ("Selected segments count " .. selectedCount)
end


-- Parameters --

parameters = {}
function GetParameters()
    local dialogBox = dialog.CreateDialog("nspc - Mutate Interface")
    
    dialogBox.ok = dialog.AddButton("OK" , 1)
    dialogBox.cancel = dialog.AddButton("Cancel" , 0)
    
    dialogBox.margin1 = dialog.AddLabel("  ")
    
    dialogBox.description = dialog.AddLabel("Detect and select binder segments near target\nand apply a mutate on it")
    
    dialogBox.margin2 = dialog.AddLabel("  ")
    
    dialogBox.minDistance = dialog.AddSlider("Min dist with target", 9, 5, 15, 1)
    
    dialogBox.mutateIterations = dialog.AddSlider("Mutate iterations", 3, 1, 10, 0)
    
    dialogBox.disableFilters = dialog.AddCheckbox("Force Disable Filters", false)
    
    if (dialog.Show(dialogBox ) == 1) then
        parameters.minDistance = dialogBox.minDistance.value;
        parameters.disableFilters = dialogBox.disableFilters.value;
        parameters.mutateIterations = dialogBox.mutateIterations.value;
        return true
    end
    
    return false
end


-- Main Functions --

function Cleanup()
    print ("Cleanup")
    
    if (parameters.disableFilters == true) then
        behavior.SetFiltersDisabled(false)
    end
end

function ErrorHandler(errorMessage)
    if errorMessage ~= nil then
        if string.find(errorMessage, "Cancelled") then
            print( "User cancel" )
            Cleanup();
        else
            print(errorMessage)
        end
    end
end

function Main()

    if (GetParameters () == false) then
        return 
    end
    
    if (parameters.disableFilters == true) then
        behavior.SetFiltersDisabled(true)
    end

    print ("Start recipe")
    
    DetectInterface()
    structure.MutateSidechainsSelected(parameters.mutateIterations);
    
    Cleanup();
end

xpcall(Main, ErrorHandler)

Comments

[nspc]

An example vidéo that show the use.
It is useful when you want to quickly work on interface near target, without mutate the whole protein.