| 1 | #Ref test for DOS |
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| 2 | import os |
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| 3 | import numpy as np |
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| 4 | |
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| 5 | #location of perl script on disk |
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| 6 | dos_file_path = '/home/chs18285/Documents/dos/dos.pl' |
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| 7 | #location of input file on disk |
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| 8 | input_file_path = '/home/chs18285/Documents/dos/squaricn.phonon' |
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| 9 | |
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| 10 | def readLogFile(wsName): |
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| 11 | fname = "log.txt" |
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| 12 | dataX, dataY = np.loadtxt(fname, unpack=True) |
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| 13 | return CreateWorkspace(DataX=dataX, DataY=dataY, OutputWorkspace=wsName + "_refdata") |
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| 14 | |
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| 15 | os.system("perl %s %s > log.txt" % (dos_file_path, input_file_path)) |
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| 16 | ws = readLogFile("DOS") |
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| 17 | |
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| 18 | os.system("perl %s -ir %s > log.txt" % (dos_file_path, input_file_path)) |
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| 19 | ws = readLogFile("IR") |
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| 20 | |
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| 21 | os.system("perl %s -raman %s > log.txt" % (dos_file_path, input_file_path)) |
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| 22 | ws = readLogFile("Raman") |
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