Recipe: Residue

created by pmdpmd

Profile

• Name: Residue
• ID: 100355
• Shared with: Public
• Parent: MicroIdealize 1.1
• Children: None
• Created on: December 04, 2014 at 20:31 PM UTC
• Updated on: December 04, 2014 at 20:31 PM UTC
• Description:

  Locate the selected residue

Code

-- thanks to MicroIdealize

score=0
best_score = 0
min_residue = 1
n_min=1

function GetScore ()
    score = current.GetEnergyScore () 
    return score
end

function Go ()
    freeze.Freeze(min_residue, true,false)
end

function GetParameters ()
    local dlog = dialog.CreateDialog ( "Residue" )
    dlog.min_residue = dialog.AddSlider ( "Residue" , n_min , n_min , n_residues , 0 )  
    dlog.ok = dialog.AddButton ( "OK" , 1 )
    dlog.cancel = dialog.AddButton ( "Cancel" , 0 )

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


function main ()
    print (  "Residue")
    band.DisableAll ()
    best_score = GetScore ()
  -- print ( "Start score " .. r3 ( best_score ) )
    n_residues = structure.GetCount ()

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

    Go ()
end

function fin()
end

--main ()
xpcall ( main, fin )