Mercurial > repos > guerler > springsuite

comparison spring_model_all.py @ 41:f316caf098a6 draft default tip

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"planemo upload commit 685e1236afde7cf6bb0c9236de06998d2c211dd3"
author guerler
date Mon, 01 Mar 2021 15:02:36 +0000
parents 172398348efd
children
comparison
equal deleted inserted replaced
40:06337927c198 41:f316caf098a6
32 mkdir(outPath) 32 mkdir(outPath)
33 if not isdir("temp"): 33 if not isdir("temp"):
34 mkdir("temp") 34 mkdir("temp")
35 dbkit = DBKit(args.hhr_index, args.hhr_database) 35 dbkit = DBKit(args.hhr_index, args.hhr_database)
36 logFile = open(args.log, "w") 36 logFile = open(args.log, "w")
37 logFile.write("#namea\t nameb\t springscore\t tmscore\t energy\t clashes\n") 37 logFile.write("#namea\t nameb\t springscore\t tmscore\t energy\t clashes\t zscore\t templatea\t templateb\n")
38 with open(args.pairs, "r") as file: 38 with open(args.pairs, "r") as file:
39 for line in file: 39 for line in file:
40 param = line.split() 40 param = line.split()
41 aIdentifier = param[0] 41 aIdentifier = param[0]
42 bIdentifier = param[1] 42 bIdentifier = param[1]
50 continue 50 continue
51 output = "%s/%s.%s.pdb" % (outPath, aIdentifier, bIdentifier) 51 output = "%s/%s.%s.pdb" % (outPath, aIdentifier, bIdentifier)
52 modelArgs.set(a_hhr=aFile, b_hhr=bFile, output=output) 52 modelArgs.set(a_hhr=aFile, b_hhr=bFile, output=output)
53 modelData = createModel(modelArgs) 53 modelData = createModel(modelArgs)
54 if modelData: 54 if modelData:
55 infoStr = "%s\t %s\t %5.2f\t %5.2f\t %5.2f\t %5.2f\n" % (aIdentifier, bIdentifier, 55 infoStr = "%s\t %s\t %5.2f\t %5.2f\t %5.2f\t %5.2f\t %5.2f\t %s\t %s\n"
56 modelData["springscore"], 56 infoStr = infoStr % (aIdentifier, bIdentifier,
57 modelData["tmscore"], 57 modelData["springscore"],
58 modelData["energy"], 58 modelData["tmscore"],
59 modelData["clashes"]) 59 modelData["energy"],
60 modelData["clashes"],
61 modelData["zscore"],
62 modelData["aTemplate"],
63 modelData["bTemplate"])
60 logFile.write(infoStr) 64 logFile.write(infoStr)
65 logFile.flush()
61 if isfile(aFile): 66 if isfile(aFile):
62 remove(aFile) 67 remove(aFile)
63 if isfile(bFile): 68 if isfile(bFile):
64 remove(bFile) 69 remove(bFile)
65 logFile.close() 70 logFile.close()