41 lines
1.3 KiB
Python
Executable File
41 lines
1.3 KiB
Python
Executable File
#!/usr/bin/env python
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# Script: log2txt.py
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# Purpose: extract thermo info from LAMMPS log file
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# create a text file of numbers in columns, suitable for plotting
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# Syntax: log2txt.py log.lammps data.txt X Y ...
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# log.lammps = LAMMPS log file
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# data.txt = text file to create
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# X Y ... = columns to include (optional), X,Y are thermo keywords
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# if no columns listed, all columns are included
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# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
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from __future__ import print_function
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import sys,os,argparse
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path = os.environ["LAMMPS_PYTHON_TOOLS"]
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sys.path.append(path)
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from log import log
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# set up arg parser
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parser = argparse.ArgumentParser()
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parser.add_argument('lammpslog', help='name of the lammps log file')
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parser.add_argument('outname', help='name of the file to be written')
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parser.add_argument('cols', nargs='*', help='any number of column names, optional')
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parser.add_argument('-n', action='store_true', help='save column names as the header of the file')
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args = parser.parse_args()
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logfile = args.lammpslog
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datafile = args.outname
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columns = args.cols
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writenames = args.n
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lg = log(logfile)
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if columns == []:
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lg.write(datafile, writenames)
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else:
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str = f"lg.write(datafile, {writenames},"
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for word in columns: str += '"' + word + '",'
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str = str[:-1] + ')'
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eval(str)
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