Changed open_energy to use MDAnalysis instead of Gromacs energy tool.
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@ -94,11 +94,9 @@ def open(
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return coords
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return coords
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def open_energy(file, energies=None):
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def open_energy(file):
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"""Reads an gromacs energy file and output the data in a pandas DataFrame.
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"""Reads an gromacs energy file and output the data in a pandas DataFrame.
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Args:
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Args:
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file: Filename of the energy file
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file: Filename of the energy file
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energies (opt.): Specify energies to extract from the energy file
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"""
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"""
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df = reader.energy_reader(file, energies=energies)
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return reader.energy_reader(file)
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return df
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