Mercurial > repos > guerler > springsuite
comparison spring_model_all.py @ 41:f316caf098a6 draft default tip
"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() |