Recipe: Print Scores V2

created by spvincent

Profile

• Name: Print Scores V2
• ID: 37869
• Shared with: Public
• Parent: None
• Children: None
• Created on: January 24, 2012 at 22:59 PM UTC
• Updated on: January 24, 2012 at 22:59 PM UTC
• Description:

  V2 version of utility script to print out score components. See top of script for intended use.

Code

--    Intended use.
--
--    1) Run
--    2) Open the script log (scriptlog.default.xml) in a text editor
--    3) Strip off the start and end lines and save it as a text file with another name.
--    4) Import that into Excel as a comma-delimited text file.
--    5) Peruse, sort, compare against other solutions imported into a different sheet etc.

single_letter_codes = { "g","a","v","l","i","m","f","w","p","s","t","c","y","n","q","d","e","k","r","h"}
three_letter_codes  = { "Gly","Ala","Val","Leu","Ile","Met","Phe","Trp","Pro","Ser","Thr","Cys","Tyr","Asn","Gln","Asp","Glu","Lys","Arg","His"}

function r3 ( x )

-- Round to 3 decimal places

  t  = 10 ^ 3

  return math.floor ( x * t + 0.5 ) /  t 

end

function get_aa3 ( i )

    k = structure.GetAminoAcid ( i )

    for  j = 1, 20 do
        if ( k == single_letter_codes [  j ] ) then
            return three_letter_codes [  j  ]
        end
    end

    return "Unk"

end

function get_backbone_angle ( i )

    if ( i == 1 or i == n_residues ) then
      return 180
     else
      
       -- Cosine rule

       a = structure.GetDistance ( i  - 1 , i )
       b = structure.GetDistance ( i , i + 1 )
       c = structure.GetDistance ( i - 1 , i + 1 )

       cos_angle = ( a*a + b*b - c*c ) /  ( 2*a*b )

       return  math.deg ( math.acos ( cos_angle ) )

    end

end

n_residues  = structure.GetCount ()

print ( "n"  .. " , " ..
            "ID" .. " , " ..
            "SS" .. " , " ..
            "score"  .. " , " ..
            "backbone" .. " , " ..
            "hiding"  .. " , " ..
            "packing" .. " , " ..
            "bonding" .. " , " ..
            "clashing"  .. " , " .. 
            "sidechain"  .. " , " .. 
            "reference"  .. " , " .. 
            "backbone angle"  )

for i = 1 , n_residues do

   print ( i .. " , " ..
            get_aa3 ( i ) .. " , " ..
            structure.GetSecondaryStructure ( i ) .. " , " ..
            r3 ( current.GetSegmentEnergyScore (  i  ) ) .. " , " ..
            r3 ( current.GetSegmentEnergySubscore ( i , "backbone"  ) ) .. " , " ..            
            r3 ( current.GetSegmentEnergySubscore ( i , "hiding" ) ) .. " , " ..
            r3 ( current.GetSegmentEnergySubscore ( i, "packing"  ) ) .. " , " ..
            r3 ( current.GetSegmentEnergySubscore ( i , "bonding" ) ) .. " , " ..
            r3 ( current.GetSegmentEnergySubscore ( i , "clashing" ) ) .. " , " ..
            r3 ( current.GetSegmentEnergySubscore ( i , "sidechain" ) ) .. " , " ..
            r3 ( current.GetSegmentEnergySubscore (  i , "reference" ) ) .. " , " ..
            r3 ( get_backbone_angle ( i ) ) )
 
end

Comments

[dnevill]

Does exactly what it says, although its a bit bothersome we can't copy text from the recipe output window directly. Is there something in the "os" library you could use to put the output in the clipboard?

One note, if you have multiple threads for your puzzle, the output isn't in Foldit/scriptlog.default.xml, it's in Foldit/scriptlog..xml