Code
-- original -- behavior wiggle fuze v1 by Bruno Kestemont
--Bravo BWF
--v1 i did a brute force of all single variable behaivor wiggle variations that were reasonable, this script includes all gains that were >0.1
-- it's just a potential script that might see some gains. totally experimental.
-- just a small script that uses recipe scoring mods. works well on ligand / small molecule placement
--v1.1 fixed glitch on Behavior importance
--Wiggle all
Best_Score_slot_num = 3
save.Quicksave(Best_Score_slot_num) --save starting score as best score saved in quick save 3
BestScore = current.GetScore()
StartScore = BestScore
BestBonus = filter.GetBonusTotal()
StartBonus = BestBonus
Importance = 3
global_clashing_importance = 1
behavior_string = "starting"
Behavior_value = 1
print("Make sure RECIPE SCORE MODDING is checked before running")
function SaveBest()
local ss= current.GetScore()
local g = ss - BestScore
local tb = filter.GetBonusTotal()
local bg = tb - BestBonus --dont let the bonus score decrease
if g > 0 then --and bg >= 0 then -- removed bonus requirements
--if g > 0.1 then
print(behavior_string .. Importance)
print("Iteration length: " , iteration_variable , " CI: " , global_clashing_importance)
print("Gained another " .. g.. " Score: "..ss.. " Bonus: "..tb)
print("Total Gain: ".. (ss-StartScore))
--end
BestScore= ss
BestBonus = tb
save.Quicksave(Best_Score_slot_num) --best score saved in quick save 3
else
--print(":( no gain")
end
end
function SidechainsHbondFuze()
--print("SidechainHbond")
behavior_string= "SidechainHbond: "
save.Quickload(Best_Score_slot_num) --best score saved in quick save 3
recentbest.Save()
behavior.SetClashImportance(global_clashing_importance)
behavior.SetSidechainHBondImportance(Importance)
structure.WiggleAll(iteration_variable,true,true) -- wa
Behavior_reset()
structure.WiggleAll(25,true,true)
is_recent_best_better()
SaveBest()
--behavior.SetSidechainHBondImportance(1)
end
function BackboneHbondFuze()
--print("BackboneHbond")
behavior_string= "BackboneHbond: "
save.Quickload(Best_Score_slot_num) --best score saved in quick save 3
recentbest.Save()
behavior.SetClashImportance(global_clashing_importance)
behavior.SetBackboneHBondImportance(Importance)
structure.WiggleAll(iteration_variable,true,true) -- wa
Behavior_reset()
structure.WiggleAll(25,true,true)
is_recent_best_better()
SaveBest()
--behavior.SetBackboneHBondImportance(1)
end
function PairWiseFuze()
--print("PairWise")
behavior_string= "PairWise: "
save.Quickload(Best_Score_slot_num) --best score saved in quick save 3
recentbest.Save()
behavior.SetClashImportance(global_clashing_importance)
behavior.SetPairwiseImportance(Importance)
structure.WiggleAll(iteration_variable,true,true) -- wa
Behavior_reset()
structure.WiggleAll(25,true,true)
is_recent_best_better()
SaveBest()
--behavior.SetPairwiseImportance(1)
end
function PackingFuze()
--print("Packing")
behavior_string= "Packing: "
save.Quickload(Best_Score_slot_num) --best score saved in quick save 3
recentbest.Save()
behavior.SetClashImportance(global_clashing_importance)
behavior.SetPackingImportance(Importance)
structure.WiggleAll(iteration_variable,true,true) -- wa
Behavior_reset()
structure.WiggleAll(25,true,true)
is_recent_best_better()
SaveBest()
--behavior.SetPackingImportance(1)
end
function HidingFuze()
--print("Hiding")
behavior_string= "Hiding: "
save.Quickload(Best_Score_slot_num) --best score saved in quick save 3
recentbest.Save()
behavior.SetClashImportance(global_clashing_importance)
behavior.SetHidingImportance(Importance)
structure.WiggleAll(iteration_variable,true,true) -- wa
Behavior_reset()
structure.WiggleAll(25,true,true)
is_recent_best_better()
SaveBest()
--behavior.SetHidingImportance(1)
end
function ClashingFuze()
--print("Clashing importance 0.9")
behavior_string= "Clash: "
save.Quickload(Best_Score_slot_num) --best score saved in quick save 3
recentbest.Save()
--behavior.SetClashImportance(0.9)
behavior.SetClashImportance(global_clashing_importance)
structure.WiggleAll(iteration_variable,true,true) -- wa
Behavior_reset()
structure.WiggleAll(25,true,true)
is_recent_best_better()
SaveBest()
--behavior.SetClashImportance(1)
end
function DensityFuze()
--print("Density")
behavior_string = "Density: "
save.Quickload(Best_Score_slot_num) --best score saved in quick save 3
recentbest.Save()
behavior.SetClashImportance(global_clashing_importance)
behavior.SetDensityImportance(Importance)
structure.WiggleAll(iteration_variable,true,true) -- wa
Behavior_reset()
structure.WiggleAll(25,true,true)
is_recent_best_better()
SaveBest()
--behavior.SetDensityImportance(1)
end
recent_best_count=0
function is_recent_best_better() --sometime recent best is better than settled score
local score = current.GetScore()
recentbest.Restore()
recent_best_score = current.GetScore()
if (recent_best_score>score and recent_best_score > BestScore) then
print("Recent best restored")
structure.WiggleAll(10,true,true)
if (recent_best_count<4) then --infinite recursion != infinite gain. breaks on 4 failed attemps. might get triggered many times
recent_best_count = recent_best_count + 1
print ("recent_best_count: " .. recent_best_count .. " of 5")
is_recent_best_better() --fixes a bug where the score goes down with these settings
end
score = current.GetScore()
if (score < recent_best_score ) then
recentbest.Restore()
end
end
recent_best_count=0
end
function Behavior_reset()
behavior.SetClashImportance(1)
behavior.SetHidingImportance(1)
behavior.SetPackingImportance(1)
behavior.SetPairwiseImportance(1)
behavior.SetBackboneHBondImportance(1)
behavior.SetSidechainHBondImportance(1)
behavior.SetDensityImportance(1)
end
function brute_force()
while (global_clashing_importance > 0)do
print("global CI: " .. global_clashing_importance)
iteration_variable= 25
while (iteration_variable > 0) do
for importance = 3, 0, -0.5 do
print("Testing Importance: "..importance.. " iteration: ".. iteration_variable .. " CI: " ..global_clashing_importance)
Importance = importance
SidechainsHbondFuze()
BackboneHbondFuze()
PairWiseFuze()
PackingFuze()
HidingFuze()
DensityFuze()
ClashingFuze()
save.Quickload(Best_Score_slot_num) --best score saved in quick save 3
end
for importance = 1.1, .9, -0.01 do
print("Testing Importance: "..importance.. " iteration: ".. iteration_variable .. " CI: " ..global_clashing_importance)
Importance = importance
SidechainsHbondFuze()
BackboneHbondFuze()
PairWiseFuze()
PackingFuze()
HidingFuze()
DensityFuze()
ClashingFuze()
save.Quickload(Best_Score_slot_num) --best score saved in quick save 3
end
if (iteration_variable > 5) then
iteration_variable = iteration_variable-5
else
iteration_variable = iteration_variable-1
end
if (global_clashing_importance > .16) then
global_clashing_importance = global_clashing_importance-.15
else
global_clashing_importance = global_clashing_importance-.01
end
end
end
print("Best Score: ".. BestScore)
print("Total Gain: ".. (BestScore-StartScore))
end
function Bravo_BWF(BWF_string,Behavior_value,Iterationlength,CI)
Importance = Behavior_value
iteration_variable = Iterationlength
global_clashing_importance = CI
if (BWF_string== "SidechainHbond:") then
SidechainsHbondFuze()
elseif (BWF_string== "BackboneHbond:") then
BackboneHbondFuze()
elseif (BWF_string== "PairWise:") then
PairWiseFuze()
elseif (BWF_string== "Packing:") then
PackingFuze()
elseif (BWF_string== "Hiding:") then
HidingFuze()
elseif (BWF_string== "Density:") then
DensityFuze()
elseif (BWF_string== "Clash:") then
ClashingFuze()
else
print("error Bravo_BWF: BWF_string: ".. BWF_string)
end
end
loop_starting_score = current.GetScore()
loop_gain = 1.1
loop_count = 0
function main()
print("Starting Score: ".. StartScore)
while (loop_gain>0.1) do -- recent best tends to make .01 gains forever. want to avoid that slowness.
loop_starting_score = current.GetScore()
loop_count = loop_count+1
-- these were experimentally determined to make gains. doesn't always work but it's better then brute force.
-- Bravo_BWF(Behavior type,B_v , Iteration length , Clashing Importance)
Bravo_BWF("BackboneHbond:",3,25,1)
Bravo_BWF("PairWise:",3,25,1)
Bravo_BWF("Hiding:",3,25,1)
Bravo_BWF("BackboneHbond:",2.5,25,1)
Bravo_BWF("PairWise:",2,25,1)
Bravo_BWF("Hiding:",0.5,25,1)
Bravo_BWF("Packing:",3,3,0.1)
Bravo_BWF("Packing:",2,3,0.1)
Bravo_BWF("Packing:",1.5,3,0.1)
Bravo_BWF("Hiding:",3,25,0.07)
Bravo_BWF("Density:",3,25,0.07)
Bravo_BWF("Hiding:",0.5,25,0.07)
Bravo_BWF("Density:",0.5,25,0.07)
Bravo_BWF("Hiding:",1.1,15,0.05)
Bravo_BWF("Hiding:",3,15,0.05)
loop_gain = current.GetScore() - loop_starting_score
print("Loop " .. loop_count .. " Gain: " .. loop_gain)
end
cleanup()
end
function cleanup(error_string)
print( "" )
if error_string ~= nil then
if string.find( error_string, "Cancelled" ) then
print( "User cancel" )
else
print( error_string )
end
end
Behavior_reset()
save.Quickload(Best_Score_slot_num)
print("Best Score: ".. BestScore)
print("Total Gain: ".. (BestScore-StartScore))
return
end
xpcall(main,cleanup)
