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fix error

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arcan1s
2014-06-12 16:59:42 +04:00
parent 3081f79a32
commit f27efd5325
1 changed files with 16 additions and 2 deletions
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18
xvg2csv/xvg2csv.py
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@ -144,11 +144,11 @@ def getData(fileList):
if (first): if (first):
type = defineType(file) type = defineType(file)
if (type == "rmsd"): if (type == "rmsd"):
rawData[system].append(getRmsdOutput(file, first)) rawData[system] = rawData[system] + getRmsdOutput(file, first)
elif (type == "dist"): elif (type == "dist"):
rawData[system] = rawData[system] + getDistanceOutput(file, first) rawData[system] = rawData[system] + getDistanceOutput(file, first)
elif (type == "angl"): elif (type == "angl"):
rawData[system].append(getAngleOutput(file, first)) rawData[system] = rawData[system] + getAngleOutput(file, first)
if (first): if (first):
first = False first = False
return rawData return rawData
@ -157,6 +157,13 @@ def getData(fileList):
def createCsv(directory, label, data, timeStep): def createCsv(directory, label, data, timeStep):
"""function to create *.csv file""" """function to create *.csv file"""
file = os.path.join(directory, label + ".csv") file = os.path.join(directory, label + ".csv")
iter = 0
suffix = ""
while (os.path.exists(file + suffix)):
suffix = ".%i" % (iter)
iter = iter + 1
if (suffix != ""):
os.rename(file, file + suffix)
with open(file, "w") as output: with open(file, "w") as output:
output.write("t\t%s\n" % ('\t'.join(data.keys()))) output.write("t\t%s\n" % ('\t'.join(data.keys())))
count = max([len(data[system]) for system in data.keys()]) count = max([len(data[system]) for system in data.keys()])
@ -173,6 +180,13 @@ def createCsv(directory, label, data, timeStep):
def createQti(directory, label, data, timeStep): def createQti(directory, label, data, timeStep):
"""function to create *.qti file""" """function to create *.qti file"""
file = os.path.join(directory, label + ".qti") file = os.path.join(directory, label + ".qti")
iter = 0
suffix = ""
while (os.path.exists(file + suffix)):
suffix = ".%i" % (iter)
iter = iter + 1
if (suffix != ""):
os.rename(file, file + suffix)
with open(file, "w") as output: with open(file, "w") as output:
count = max([len(data[system]) for system in data.keys()]) count = max([len(data[system]) for system in data.keys()])
timestamp = datetime.datetime.now().strftime("%d.%m.%y %H:%M") timestamp = datetime.datetime.now().strftime("%d.%m.%y %H:%M")