Recipe: Beginner Rebuild SCRIPT 5.01

created by LociOiling

Profile

• Name: Beginner Rebuild SCRIPT 5.01
• ID: 102322
• Shared with: Public
• Parent: None
• Children:
  • Beginner Rebuild SCRIPT 5.01 GN Tutorial
• Created on: April 04, 2017 at 04:25 AM UTC
• Updated on: April 04, 2017 at 04:25 AM UTC
• Description:

  New recipe based on work by the marquis from October, 2009. This recipe introduces Lua tables, and includes the function current.GetSegmentEnergyScore.

Code

-- 
--  Automatic Rebuild script by your name here
--
--  step 1 - rebuild the first 10 segments
--  step 2 - add a function, use variables, use if .. then .. else,
--           restore recentbest if there's a loss
--  step 3 - rebuild the whole protein
--  step 4 - rebuild worst areas first,
--           rebuild in overlapping sections
--
 
--
--  round numbers to three decimal places
--
function round ( x )
    return x - x % 0.001
end

recentbest.Save ()                      -- save the current pose as recentbest
preScore = current.GetEnergyScore ()    

segCnt = structure.GetCount ()
print ( "The protein has " .. segCnt .. " segments" )

print ( "Score before rebuilding is " .. round ( preScore ) )   

buildLen = 3
buildWorst = 5

--
--  get the score of each segment, store it in a table
--
scoreTab = {}           -- a new, empty table
for ii = 1, segCnt do
    scoreTab [ #scoreTab + 1 ] = current.GetSegmentEnergyScore ( ii ) 
end

--
--  now get the worst sections of the specified length
--
worstTab = {}           -- another new empty table

for ii = 1, segCnt - buildLen + 1 do
    local partScore = 0
    for jj = ii, ii + buildLen - 1 do
        partScore = partScore + scoreTab [ jj ]
    end
    worstTab [ #worstTab + 1 ] = { partScore, ii, ii + buildLen - 1 }
end

--
--  the function Sort is taken from http://fold.it/portal/recipe/49233
--  "Tvdl enhanced DRW 3.0.1" by Timo van der Laan
--
function Sort ( tab, items ) --BACKWARD bubble sorting - lowest on top, only needed items
    for xx = 1, items do --items do
        for yy = xx + 1, #tab do
            if tab [ xx ] [ 1 ] > tab [ yy ] [ 1 ] then
                tab [ xx ], tab [ yy ] = tab [ yy ], tab [ xx ]
            end
        end
    end
    return tab
end

worstTab = Sort ( worstTab, buildWorst )

for ii = 1, buildWorst do
    loopScore = current.GetEnergyScore ()    
    print ( "rebuild "
                .. ii ..
            "/"
                .. buildWorst .. 
            ", segments " 
                .. worstTab [ ii ] [ 2 ] .. 
            " - "
                .. worstTab [ ii ] [ 3 ] .. 
            ", score = "
                .. round ( worstTab [ ii ] [ 1 ] )
          )
    selection.DeselectAll ()                -- deselect everything
    selection.SelectRange ( worstTab [ ii ] [ 2 ], worstTab [ ii ] [ 3 ] ) -- select segments 
     
    structure.RebuildSelected ( 1 )         -- rebuild selected segments for 1 round

    structure.ShakeSidechainsAll ( 2 )      -- shake for 2 rounds
    structure.WiggleAll ( 10 )              -- wiggle for 10 rounds

    postScore = current.GetEnergyScore ()   
    print ( "Score after rebuilding is "  .. round ( postScore ) ) 

    --
    --  use if-then-else to report gain or loss, reset recentbest
    --
    if postScore > loopScore then
        print ( "gain is " .. round ( postScore - loopScore ) ) 
        recentbest.Save ()                      -- save the current pose as recentbest
    else
        print ( "loss is " .. round ( loopScore - postScore ) .. ", resetting to recentbest pose" ) 
        recentbest.Restore ()               -- reset to previous pose
    end
end
postScore = current.GetEnergyScore ()   -- postScore is another variable
if postScore > preScore then
    print ( "after all rebuilds, gain is " .. round ( postScore - preScore ) ) 
elseif round ( postScore ) == round ( preScore ) then
    print ( "after all rebuilds, no gain, score = " .. round ( preScore ) )
else
    print ( "after all rebuilds, loss is " .. round ( preScore - postScore ) .. ", resetting to recentbest pose" ) 
    recentbest.Restore ()               -- reset to previous pose
end