38 lines
897 B
Python
38 lines
897 B
Python
import argparse
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from . import logging
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from . import open as md_open
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def run(*args, **kwargs):
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parser = argparse.ArgumentParser()
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parser.add_argument(
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"xtcfile",
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help="The xtc file to index.",
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)
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parser.add_argument(
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"--tpr", help="The tprfile of the trajectory.", dest="tpr", default=None
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)
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parser.add_argument(
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"--nojump",
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help="Generate Nojump Matrices, requires a tpr file.",
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dest="nojump",
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action="store_true",
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default=False,
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)
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parser.add_argument(
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"--debug",
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help="Set logging level to debug.",
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dest="debug",
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action="store_true",
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default=False,
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)
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args = parser.parse_args()
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if args.debug:
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logging.setlevel("DEBUG")
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md_open("", trajectory=args.xtcfile, topology=args.tpr, nojump=args.nojump)
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if __name__ == "__main__":
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run()
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