From 768be41c41695100cd342ec3294ed7fdce857afe Mon Sep 17 00:00:00 2001 From: Valerij Talagayev <82884038+talagayev@users.noreply.github.com> Date: Tue, 6 Aug 2024 21:50:56 +0200 Subject: [PATCH] Update base.py added parmed --- package/MDAnalysis/coordinates/base.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/package/MDAnalysis/coordinates/base.py b/package/MDAnalysis/coordinates/base.py index e368cef10d..df9fa26f8a 100644 --- a/package/MDAnalysis/coordinates/base.py +++ b/package/MDAnalysis/coordinates/base.py @@ -127,6 +127,7 @@ import numpy as np import numbers import warnings +import parmed from typing import Any, Union, Optional, List, Dict from .timestep import Timestep @@ -1665,6 +1666,8 @@ def __init__(self, filename, convert_units=True, n_atoms=None, **kwargs): if isinstance(filename, NamedStream): self.filename = filename + elif isinstance(filename, parmed.structure.Structure): + self.filename = filename else: self.filename = str(filename) if any(substring in self.filename for substring in ["MMTF", "Parmed", "OpenMM"]):