#!/usr/bin/env python3
# -*- coding: utf-8 -*-
from PANDORA.Pandora import Pandora
[docs]def run_model(args):
"""Runs one modelling job. Meant to be runned from Pandora.Wrapper
Args:
args (list): List of arguments. Should be containing the following, in
order.
target (Pandora.PMHC.PMHC.Target): Target object.
template (Pandora.PMHC.PMHC.Template): Template object.
n_loop_models (int, optional): Number of loop models. Defaults to 20.
benchmark (bool, optional): Set True if running a benchmark to retrieve
models RMSD with reference structures. Defaults to False.
Returns:
None.
"""
target = args[0]
template = args[1]
n_loop_models = args[2]
n_jobs=args[3]
benchmark = args[4]
pickle_out = args[5]
# Check if the output directory is provided
if len(args) == 6:
output_dir = False
elif len(args) == 7:
output_dir = args[6]
# Create Pandora Object
if output_dir:
mod = Pandora.Pandora(target, template=template,
output_dir=output_dir)
else:
mod = Pandora.Pandora(target, template = template)
# Run the modelling
mod.model(n_loop_models=n_loop_models, n_jobs=n_jobs,
stdev=0.1, benchmark=benchmark, pickle_out=pickle_out)