From 34c117e8af0a837d44dec097a31979403ab9863c Mon Sep 17 00:00:00 2001 From: Jorge Date: Mon, 11 Mar 2024 11:48:44 -0400 Subject: [PATCH] changing attributes to keys for dictionary --- .../base_tools/simulation_tools/setup_and_run.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/mdagent/tools/base_tools/simulation_tools/setup_and_run.py b/mdagent/tools/base_tools/simulation_tools/setup_and_run.py index dcbd6873..0201bb34 100644 --- a/mdagent/tools/base_tools/simulation_tools/setup_and_run.py +++ b/mdagent/tools/base_tools/simulation_tools/setup_and_run.py @@ -636,8 +636,8 @@ def __init__( self.sim_id = sim_id self.pdb_id = pdb_id self.int_params = ( - self.params.integrator_params - if self.params.integrator_params + self.params["ntegrator_params"] + if self.params["integrator_params"] else { "integrator_type": "LangevinMiddle", "Temperature": 300 * kelvin, @@ -648,8 +648,8 @@ def __init__( ) self.sys_params = ( - self.params.system_params - if self.params.system_params is not None + self.params["system_params"] + if self.params["system_params"] is not None else { "nonbondedMethod": NoCutoff, "nonbondedCutoff": 1 * nanometers, @@ -662,8 +662,8 @@ def __init__( ) self.sim_params = ( - self.params.simulation_params - if self.params.simulation_params is not None + self.params["simulation_params"] + if self.params["simulation_params"] is not None else { "Ensemble": "NVT", "Number of Steps": 5000,