Recipe: Tvdl Show worst subscoring parts 1.1.1

created by LociOiling

Profile

• Name: Tvdl Show worst subscoring parts 1.1.1
• ID: 49601
• Shared with: Public
• Parent: Tvdl Show worst subscoring parts 1.1.0
• Children:
  • Tvdl Show worst subscoring parts 1.1.2
• Created on: July 15, 2014 at 03:35 AM UTC
• Updated on: July 15, 2014 at 03:35 AM UTC
• Description:

  Displays the totals of all active subscores. Selects the worst segments based on the subscores and percentage of segments you specify. A list of the selected segments and their scores is printed. This version uses dynamic subscore detection, adapted from EDRW.

Code

--[[ 

    TvdL Show worst subscoring parts 

    version 1.1.1 - 2014/07/14 - LociOiling
        --  add FindActiveSubscores (brutally yank'd from TvdL EDRW)
        --  this version of FindActiveSubscores totals subscores for *all* segments
        --  add some score and subscore reporting to the dialog
]]--


--
--  globals section
--

segCnt = structure.GetCount()
scrPart = {} -- new dynamic score part array

--
--  old fixed list of score parts
--
--scrParts = {'density','disulfides','backbone','sidechain','clashing','hiding','bonding','reference','pairwise'}
--
pct = 15
Recipe = "TvdL Show worst subscoring parts"
Version = "1.1.1"
ReVersion = Recipe .. " v." .. Version

--
--  end of globals section
--

function round ( x )--cut all afer 3-rd place
    return x - x % 0.001
end

function FindActiveSubscores ( show )
    local result = {}
    local Subs = puzzle.GetPuzzleSubscoreNames ()
    local Showlist = "Computing Active Subscores"
    if show then print ( Showlist ) end
    for ii = 1, #Subs do
        local total = 0
        local abstotal = 0
        local part
        for jj = 1, segCnt do
            part = current.GetSegmentEnergySubscore ( jj, Subs [ ii ] ) 
            total = total + part
            abstotal = abstotal + math.abs ( part )
        end
        if abstotal > 10 then
            result [ #result + 1 ] = { Subs [ ii ], total }
            if show then print ( "Active subscore: " .. Subs [ ii ] .. ", total = " .. round ( total ) ) end
        end
    end
    return result
end


function AskSelScores ( scrParts )
    local ask = dialog.CreateDialog ( ReVersion )

    ask.tot0 = dialog.AddLabel ( "Subscore totals (all segments)" )

    local gtot = 0
    for ii = 1, #scrParts do
        ask [ scrParts [ ii ] [ 1 ] .. "tot" ] = 
            dialog.AddLabel ( scrParts [ ii ] [ 1 ] .. ":  " .. round ( scrParts [ ii ] [ 2 ] ) )
        gtot = gtot + round ( scrParts [ ii ] [ 2 ] )
    end
    ask.gtot = dialog.AddLabel ( "Total of all subscores: " .. round ( gtot ) )
    ask.energyscore = dialog.AddLabel ( "current.GetEnergyScore(): " .. round ( current.GetEnergyScore() ) ) 
    if current.GetEnergyScore() ~= current.GetScore() then
        ask.score = 
            dialog.AddLabel ( "current.GetScore(): " .. round ( current.GetScore() ) ) 
        ask.exmult = 
            dialog.AddLabel ( "current.GetExplorationMultiplier(): " .. round ( current.GetExplorationMultiplier() ) ) 
    end

    ask.l1 = dialog.AddLabel ( "Specify which worst subscore totals to count" )
    for ii = 1,#scrParts do
        ask [ scrParts [ ii ] [ 1 ] ] = dialog.AddCheckbox ( scrParts [ ii ] [ 1 ], false )
    end
    ask.perc = dialog.AddSlider ( "Percent to select:", pct, 1, 100, 0 )
    ask.OK = dialog.AddButton ( "OK", 1 )  
    ask.Cancel = dialog.AddButton ( "Cancel", 0 )
    scrPart = {}
    if dialog.Show ( ask ) > 0 then
        for ii = 1, #scrParts do
            if ask [ scrParts [ ii ] [ 1 ] ].value then scrPart [ #scrPart + 1 ] = scrParts [ ii ] [ 1 ] end
        end
        pct = ask.perc.value
        Compute ()
        Sort ()
        Showresult ()
    end
end

segscores={}

function Compute()
    for ii = 1, segCnt do
        local sub = 0
        for jj = 1, #scrPart do
            sub = sub + current.GetSegmentEnergySubscore ( ii, scrPart [ jj ] )
        end
        segscores [ ii ] = { ii, sub }
    end
end

function Sort()
    table.sort ( segscores, function ( a, b ) return a [ 2 ] < b [ 2 ] end)
end

function Showresult()
    selection.DeselectAll ()
    print ( "Selected segments" )
    for ii = 1, pct * segCnt / 100 do
        selection.Select ( segscores [ ii ] [ 1 ] )
        print ( "Segment " .. segscores [ ii ] [ 1 ] .. ", score = " .. round ( segscores [ ii ] [ 2 ] ) )
    end
end

scoreParts = FindActiveSubscores ( true )
AskSelScores ( scoreParts )     

Comments

[LociOiling]

The main goal of this version of the recipe was to allow selecting segments based on their ideality subscore.

This version of the recipe uses a modified version of the dynamic subscore detection found in recent version of EDRW. This approach avoids the fixed list of subscores found in the previous version of the recipe.

This version of the recipe displays the totals of all active subscores in the dialog. Then, as in previous versions, you can select which subscores to use and the percentage of subscores to select. The recipe then selects the specified percentage of segments with the worst total of the specified subscores.

The recipe also prints the segments selected and the total of the specified subscores for each.