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view test_mqparam.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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"""Tests for mqparam class. If testing a new MaxQuant version, create a new parameter file using '<MAXQUANT_CMD> -c ./mqpar.xml' """ import xml.etree.ElementTree as ET import pytest from mqparam import MQParam, ParamGroup TEMPLATE_PATH = './test-data/template.xml' def mk_pg_root(): mqpar = ET.parse(TEMPLATE_PATH).getroot() return mqpar.find('.parameterGroups/parameterGroup') class TestParamGroup: def test_list_param(self): t = ParamGroup(mk_pg_root()) t.set_list_param('enzymes', ('test 1', 'test 2')) assert len(t._root.find('enzymes')) == 2 t.set_list_param('variableModifications', ('Oxidation (M)', )) assert t._root.find('variableModifications')[0].text == 'Oxidation (M)' with pytest.raises(ValueError): t.set_list_param('foo', []) def test_simple_params(self): t = ParamGroup(mk_pg_root()) t.set_simple_param('fastLfq', False) assert t._root.find('.fastLfq').text == 'False' with pytest.raises(ValueError): t.set_simple_param('foo', 2) def test_silac(self): t = ParamGroup(mk_pg_root()) t.set_silac(None, None, ('Arg10', 'Lys4')) assert t._root.find('.maxLabeledAa').text == '2' assert t._root.find('.multiplicity').text == '2' assert t._root.find('.labelMods')[1].text == 'Arg10;Lys4' assert t._root.find('.labelMods')[0].text == '' def test_isobaric_label(self): t = ParamGroup(mk_pg_root()) t.set_isobaric_label('iTRAQ4plex-Lys114', 'iTRAQ4plex-Nter114', 0.3, 1, 1.2, 0, True) assert len(t._root.find('isobaricLabels')) == 1 assert len(t._root.find('isobaricLabels')[0]) == 7 t.set_isobaric_label('iTRAQ4plex-Lys115', 'iTRAQ4plex-Nter115', 0.3, 1.0, 1.2, 0, True) assert len(t._root.find('isobaricLabels')) == 2 tag_list = [el.tag for el in t._root.find('isobaricLabels')[1]] assert tag_list == ['internalLabel', 'terminalLabel', 'correctionFactorM2', 'correctionFactorM1', 'correctionFactorP1', 'correctionFactorP2', 'tmtLike'] text_list = [el.text for el in t._root.find('isobaricLabels')[1]] assert text_list == ['iTRAQ4plex-Lys115', 'iTRAQ4plex-Nter115', '0.3', '1', '1.2', '0', 'True'] class TestMQParam: def test_version(self): t = MQParam(TEMPLATE_PATH) assert t._root.find('maxQuantVersion').text == '1.6.10.43' def test_validity_check(self): design = {'Name': ['Test1', 'Test2'], 'Fraction': ['2', 32767], 'PTM': ['False', 'False'], 'Experiment': ['e1', 'e1'], 'paramGroup': [0, 0]} assert MQParam._check_validity(design, 2) is None design['Name'][0] = None with pytest.raises(Exception): MQParam._check_validity(design, 2) design['Name'][0] = 'Test1' design['Experiment'][0] = '' with pytest.raises(ValueError): MQParam._check_validity(design, 2) design['Experiment'][0] = 'e1' design['Fraction'][0] = 'foo' with pytest.raises(ValueError): MQParam._check_validity(design, 2) def test_exp_design(self, tmpdir): # default experimental design when None is specified t = MQParam(TEMPLATE_PATH) design = t._make_exp_design((0, 0), ('./Test1.mzXML', './Test2.mzXML')) assert design['Name'] == ('./Test1.mzXML', './Test2.mzXML') assert design['Fraction'] == ('32767', '32767') # valid experimental design e1 = tmpdir / "e1.txt" e1.write('Name\tExperiment\tFraction\tPTM\nTest1\te1\nTest2\te1\t\tfalse') t.exp_design = str(e1) design = t._make_exp_design((0, 0), ('./Test1.mzXML', './Test2.mzXML')) assert design == {'Name': ['./Test1.mzXML', './Test2.mzXML'], 'Experiment': ['e1', 'e1'], 'Fraction': ['32767', '32767'], 'PTM': ['False', 'false'], 'paramGroup': (0, 0)} # invalid header e2 = tmpdir / "e2.txt" e2.write('Name\tExperiment\tFraction\tPTM\tparamGroup\n') t.exp_design = str(e2) with pytest.raises(Exception): design = t._make_exp_design(('./Test2.mzXML',), (0,)) def test_add_infiles(self): t = MQParam(TEMPLATE_PATH) t.add_infiles([('/path/Test1.mzXML', '/path/Test2.mzXML'), ('/path/Test3.mzXML', '/path/Test4.mzXML')]) assert [e.text for e in t._root.find('filePaths')] == ['/path/Test1.mzXML', '/path/Test2.mzXML', '/path/Test3.mzXML', '/path/Test4.mzXML'] assert [e.text for e in t._root.find('paramGroupIndices')] == ['0', '0', '1', '1'] assert t[1] def test_translate(self): t = MQParam(TEMPLATE_PATH) t.add_infiles([('/posix/path/to/Test1.mzXML', '/posix/path/to/Test2.mzXML'), ('/path/dummy.mzXML',)]) # mqparam is not designed for windows t._root.find('filePaths')[2].text = r'D:\Windows\Path\Test3.mzXML' t.translate(('/galaxy/working/Test3.mzXML', '/galaxy/working/Test1.mzXML', '/galaxy/working/Test2.mzXML', '/galaxy/working/Test4.mzXML')) assert [e.text for e in t._root.find('filePaths')] == ['/galaxy/working/Test1.mzXML', '/galaxy/working/Test2.mzXML', '/galaxy/working/Test3.mzXML'] def test_fasta_files(self): t = MQParam(TEMPLATE_PATH) t.add_fasta_files(('test1', 'test2'), parse_rules={'identifierParseRule': r'>([^\s]*)'}) assert len(t._root.find('fastaFiles')) == 2 assert t._root.find('fastaFiles')[0].find("fastaFilePath").text == 'test1' assert t._root.find('fastaFiles')[0].find("identifierParseRule").text == '>([^\\s]*)' def test_simple_param(self): t = MQParam(TEMPLATE_PATH) t.set_simple_param('minUniquePeptides', 4) assert t._root.find('.minUniquePeptides').text == '4' with pytest.raises(ValueError): t.set_simple_param('foo', 3) def test_from_yaml(self, tmpdir): conf1 = tmpdir / "conf1.yml" conf1.write(r""" numThreads: 4 fastaFiles: [test1.fasta,test2.fasta] parseRules: identifierParseRule: ^>.*\|(.*)\|.*$ paramGroups: - files: [Test1.mzXML,Test2.mzXML] # paramGroup 0 fixedModifications: [mod1,mod2] lfqMode: 1 - files: [Test3.mzXML,Test4.mzXML] # paramGroup 1 labelMods: - [] - [] - [label1,label2] """) t = MQParam(TEMPLATE_PATH) t._from_yaml(str(conf1)) assert t['numThreads'] == '4' assert [child.text for child in t[1]._root.find('labelMods')] == ['', 'label1;label2'] def test_write(self, tmpdir): yaml_conf = tmpdir / "conf.yml" yaml_conf.write(r""" numThreads: 4 fastaFiles: [test1.fasta,test2.fasta] parseRules: identifierParseRule: ^>.*\|(.*)\|.*$ paramGroups: - files: [Test1.mzXML,Test2.mzXML] # paramGroup 0 fixedModifications: [mod1] variableModifications: [mod2,mod3] maxMissedCleavages: 1 """) mqpar_out = tmpdir / "mqpar.xml" t = MQParam(TEMPLATE_PATH, yaml=str(yaml_conf)) t.write(str(mqpar_out)) test = ET.parse(str(mqpar_out)).getroot() assert test.find('numThreads').text == '4' assert test.find('fastaFiles')[1].find('identifierParseRule').text == '^>.*\\|(.*)\\|.*$' assert [el.text for el in test.find('parameterGroups')[0].find('variableModifications')] == ['mod2', 'mod3']