IPKM/mdevaluate
6
1
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Changed open_energy to use MDAnalysis instead of Gromacs energy tool.

Browse Source
This commit is contained in:
sebastiankloth 2023-06-27 11:25:29 +02:00
parent f6416756a3
commit a1d0cee510
1 changed files with 2 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
mdevaluate/__init__.py
View File

@ -94,11 +94,9 @@ def open(
return coords 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. """Reads an gromacs energy file and output the data in a pandas DataFrame.
Args: Args:
file: Filename of the energy file file: Filename of the energy file
energies (opt.): Specify energies to extract from the energy file
""" """
df = reader.energy_reader(file, energies=energies) return reader.energy_reader(file)
return df