Recipe: Install Compound library item 0.1

created by AlkiP0Ps

Profile

• Name: Install Compound library item 0.1
• ID: 108837
• Shared with: Public
• Parent: Compound Library item check (kludge)
• Children:
  • Install Compound library item 0.1 (COPY)
  • Ligand refiner
• Created on: September 09, 2024 at 11:11 AM UTC
• Updated on: September 09, 2024 at 11:41 AM UTC
• Description:

  Trying to mimic natural reaction behaviour by doing shake and wiggle as much at the same time as possible. At least I'm pretty sure that's what nature does :-)

  Seems to be very gentle on torsion quality, so that's a bonus.

  Use your usual docking tricks after, if it looks good.

  2nd attempt at a script.

Code

-- 2nd attempt at a script, trying to mimic nature's everything at once approach


recipename= "Install Compound library item *gently*"


local shakesNum = { 1, 1, 2, 2, 3, 5, 1, }
local wigglesNum = { 1, 2, 3, 5, 7, 9, 12, }


local cycleImprovement = 1

print ("Start score  "..current.GetEnergyScore())
print ("Working through "..#shakesNum.." settings")
print ("Minimum improvement per setting = "..cycleImprovement)

for outside=1, #shakesNum do
print ("Start setting # "..outside.." : shake "..(shakesNum [ outside ])..", wiggle "..(wigglesNum [outside]))
    for inside=1, 25 do -- 25 to prevent endless asymtote
    	local loopStartScore = current.GetEnergyScore()
    	structure.ShakeSidechainsAll((shakesNum [ outside ]))
       	structure.WiggleAll((wigglesNum [outside]))
    	local loopEndScore = current.GetEnergyScore()
        print ("Cycle "..inside.." = "..loopEndScore)
      	-- Break if progress less than requested
    	if (loopEndScore - loopStartScore < cycleImprovement) then
    	    print ("End setting # "..outside.. ": shake "..(shakesNum [ outside ])..", wiggle "..(wigglesNum [outside]).." = "..loopEndScore)
    	    print ("Insufficent improvement, moving to next setting")
    		break
    	end
    end
end

print (". . . No more settings, that's all folks.")

Comments

[AlkiP0Ps]

This will have to do until there's a 'shwiggle' function.

[AlkiP0Ps]

There's not much advantage here if there's no shake-able element in the puzzle.

[JuliaBCollet]

Thank you for sharing, it is very useful. I am still trying to learn LUA through these little scripts :-)

[AlkiP0Ps]

You're most welcome.
I like to think this one should be fairly easy to adapt to your prefered settings. Future version will have a menu.