37 lines
1.1 KiB
Python
37 lines
1.1 KiB
Python
"""
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Python wrapper for the gromacs library for their file formats.
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Currently this supports xtc and tpr files within the `open` function.
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Trajectories in trr format may be read with `.gromacs.reader.TRRReader`, which is experimental.
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"""
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import os
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from .tpxio import TPXReader
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from .xtcio import XTCReader
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# from .enxio import EDRFile
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from .errors import FileTypeError
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from .gromacs.reader import index_filename_for_xtc
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from .gromacs.xtcindex import index_xtcfile
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FILE_EXTENSIONS = {
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'xtc': XTCReader,
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'tpr': TPXReader
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}
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def open(filename):
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"""Open a supported gromacs file. Currently supported file formats: tpr, xtc."""
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ext = filename.split('.')[-1]
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if ext in FILE_EXTENSIONS:
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if ext in ['xtc']:
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indexfile = index_filename_for_xtc(filename)
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if not os.path.exists(indexfile):
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print('Generating Index for xtc file. This may take a while...')
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index_xtcfile(filename)
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return FILE_EXTENSIONS[ext](filename, indexfile)
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else:
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return FILE_EXTENSIONS[ext](filename)
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else:
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raise FileTypeError('Filetype {} not supported by pygmx.'.format(ext))
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