From a1d0cee5106eb34da19a501ed243b74e2792f0a6 Mon Sep 17 00:00:00 2001 From: sebastiankloth Date: Tue, 27 Jun 2023 11:25:29 +0200 Subject: [PATCH] Changed open_energy to use MDAnalysis instead of Gromacs energy tool. --- mdevaluate/__init__.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/mdevaluate/__init__.py b/mdevaluate/__init__.py index c904540..238fa2f 100644 --- a/mdevaluate/__init__.py +++ b/mdevaluate/__init__.py @@ -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)