Mercurial > repos > galaxyp > maxquant
view create_mqpar.py @ 21:8934bc76bb52 draft
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/maxquant commit 419e4f6608f60f0d73987b890d6b7f8854e874fb
author | galaxyp |
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date | Mon, 19 Jun 2023 17:02:17 +0000 |
parents | 37d669de2828 |
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"""Create paramter xml file for a specific MaxQuant version from yaml or command line input and a template parameter file. """ import argparse import os import yaml from mqparam import MQParam parser = argparse.ArgumentParser() parser.add_argument('--yaml', '-y', help="""Yaml config file. Only those parameters differing from the template need to be specified.""") parser.add_argument('--exp_design', '-e', help="Experimental design template as it is created by the MaxQuant GUI.") parser.add_argument('template', help="Template Parameter File.") parser.add_argument('--mqpar_out', '-o', help="Output file, will be ./mqpar.xml if omitted.") parser.add_argument('--substitution_rx', '-s', help="""Regular expression for filename substitution. Necessary for usage in the Galaxy tool. Can usually be ignored.""") parser.add_argument('--version', '-v', help="""A version number. Raises exception if it doesn't match the MaxQuant version of the template. For usage in the Galaxy tool.""") # in case numThreads is a environment variable, otherwise it can be specified in the yaml file as well parser.add_argument('--num_threads', '-t', help="Number of threads to specify in mqpar.") args = parser.parse_args() # edit file names, working dir is unknown at the time of galaxy tool configfile creation if args.yaml: with open(args.yaml) as f: conf_dict = yaml.safe_load(f.read()) for n, pg in enumerate(conf_dict['paramGroups']): for num, fl in enumerate(pg['files']): if not fl.startswith('/'): conf_dict['paramGroups'][n]['files'][num] = os.path.join(os.getcwd(), fl) with open('yaml', 'w') as f: yaml.safe_dump(conf_dict, stream=f) args.yaml = 'yaml' kwargs = dict(yaml=args.yaml) if args.substitution_rx: kwargs['substitution_rx'] = args.substitution_rx mqparam = MQParam(args.template, args.exp_design, **kwargs) if args.version and mqparam.version != args.version: raise Exception('mqpar version is ' + mqparam.version + '. Tool uses version {}.'.format(args.version)) mqparam.set_simple_param('numThreads', args.num_threads) mqparam.write(args.mqpar_out if args.mqpar_out else 'mqpar.xml')