Mercurial > repos > guerler > springsuite
diff 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 |
line wrap: on
line diff
--- a/spring_model_all.py Sat Jan 23 14:42:46 2021 +0000 +++ b/spring_model_all.py Mon Mar 01 15:02:36 2021 +0000 @@ -34,7 +34,7 @@ mkdir("temp") dbkit = DBKit(args.hhr_index, args.hhr_database) logFile = open(args.log, "w") - logFile.write("#namea\t nameb\t springscore\t tmscore\t energy\t clashes\n") + logFile.write("#namea\t nameb\t springscore\t tmscore\t energy\t clashes\t zscore\t templatea\t templateb\n") with open(args.pairs, "r") as file: for line in file: param = line.split() @@ -52,12 +52,17 @@ modelArgs.set(a_hhr=aFile, b_hhr=bFile, output=output) modelData = createModel(modelArgs) if modelData: - infoStr = "%s\t %s\t %5.2f\t %5.2f\t %5.2f\t %5.2f\n" % (aIdentifier, bIdentifier, - modelData["springscore"], - modelData["tmscore"], - modelData["energy"], - modelData["clashes"]) + infoStr = "%s\t %s\t %5.2f\t %5.2f\t %5.2f\t %5.2f\t %5.2f\t %s\t %s\n" + infoStr = infoStr % (aIdentifier, bIdentifier, + modelData["springscore"], + modelData["tmscore"], + modelData["energy"], + modelData["clashes"], + modelData["zscore"], + modelData["aTemplate"], + modelData["bTemplate"]) logFile.write(infoStr) + logFile.flush() if isfile(aFile): remove(aFile) if isfile(bFile):