Changed open_energy to use MDAnalysis instead of Gromacs energy tool.

This commit is contained in:
sebastiankloth 2023-06-27 11:25:29 +02:00
parent f6416756a3
commit a1d0cee510

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