Recipe: extract_scores

created by jtwolff

Profile

• Name: extract_scores
• ID: 108530
• Shared with: Public
• Parent: None
• Children:
  • extract_scores (COPY)
• Created on: December 24, 2023 at 01:25 AM UTC
• Updated on: December 24, 2023 at 01:25 AM UTC
• Description:

  Get scores, including subscores, for each residue in the model in csv format if you want to perform further analysis. You can find the output in scriptlog.default.xml in your Foldit directory

Code

-- Get data about scoring per residue in csv format
-- author: jtwolff
-- Likely not very good lua, but probably is serviceable
-- Open the scriptlog.default.log file in your Foldit directory
-- after running to gain access to the output. 
-- Io is disabled in Foldit which is why I resorted to this

function round ( x )
    return x - x % 0.01
end

-- Create array with location, overall score, and subscores
subscore_names = puzzle.GetPuzzleSubscoreNames()
columns = {"location", "score"}
for i = 1, #subscore_names do
    columns[#columns +1] = subscore_names[i]
end

headerline = ""
for i = 1, #columns do
    if headerline == "" then
        headerline = headerline .. columns[i]
    else
        headerline = headerline .. "," .. columns[i]
    end
end
print(headerline)

-- write values

numres = structure.GetCount()
for i = 1, numres do 
    currline = "" .. tostring(i)
    local score = current.GetSegmentEnergyScore(i)
    currline = currline .. "," .. tostring(round(score))
    for j = 1, #subscore_names do
        local subscore = current.GetSegmentEnergySubscore(i, subscore_names[j])
        currline = currline .. "," .. tostring(round(subscore))
    end
    print(currline)
end