Recipe: Beginner Rebuild SCRIPT 4.01

created by LociOiling

Profile

• Name: Beginner Rebuild SCRIPT 4.01
• ID: 102319
• Shared with: Public
• Parent: None
• Children: None
• Created on: March 29, 2017 at 23:51 PM UTC
• Updated on: March 29, 2017 at 23:51 PM UTC
• Description:

  New recipe based on work by the marquis from October, 2009. This recipe includes a for loop, and the structure.GetCount() function.

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
--
 
--
--  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

for ii = 1, segCnt - buildLen + 1, buildLen do
    loopScore = current.GetEnergyScore ()    
    print ( "rebuilding segments " .. ii .. " - " .. ii + buildLen - 1 )
    selection.DeselectAll ()                -- deselect everything
    selection.SelectRange ( ii, ii + buildLen - 1 ) -- 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