From f51e3d1d98abbf2db9bb8fe6cccb30a9997c970e Mon Sep 17 00:00:00 2001 From: JohannesKarwou Date: Tue, 14 Nov 2023 14:29:17 +0100 Subject: [PATCH] adapt keyword handling in analysis file --- transformato/analysis.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/transformato/analysis.py b/transformato/analysis.py index ed2c7d53..c0953162 100644 --- a/transformato/analysis.py +++ b/transformato/analysis.py @@ -99,9 +99,11 @@ def __init__(self, configuration: dict, structure_name: str): self.thinning: int = 0 self.save_results_to_path: str = f"{self.configuration['system_dir']}/results/" self.traj_files = defaultdict(list) - self.forcefield = "charmm" - if self.configuration["simulation"]["forcefield"] == "amber": - self.forcefield = "amber" + ff = self.configuration["simulation"].get("forcefield") + if ff is None: + self.forcefield = "charmm" + else: + self.forcefield = ff def load_trajs(self, nr_of_max_snapshots: int = 300, multiple_runs: int = 0): """