""" mtzdump.scripts.py: CCP4 GUI Project Copyright (C) 2010 University of York This library is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License version 3, modified in accordance with the provisions of the license to address the requirements of UK law. You should have received a copy of the modified GNU Lesser General Public License along with this library. If not, copies may be downloaded from http://www.ccp4.ac.uk/ccp4license.php This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. etc """ from core.CCP4PluginScript import CPluginScript class mtzdump(CPluginScript): TASKMODULE = 'test' MAINTAINER = 'liz.potterton@york.ac.uk' TASKTITLE = 'MTZDump' TASKNAME = 'mtzdump' TASKCOMMAND = 'mtzdump' TASKVERSION= 0.0 COMLINETEMPLATE = '1 HKLIN $HKLIN' COMTEMPLATE = '''$HEADER HEADER 1 NREF -1 1 END ''' ERROR_CODES = { 101 : { 'description' : 'Log file results not parsable' } } def processOutputFiles(self): #print 'mtzdump.processOutputFiles' # get data fom log file and load into outputData data = self.parseMtzdumpLog() if len(data['cell'])>0: rv = 0 try: self.container.outputData.CELL.set( { 'a' : data['cell'][0], 'b' : data['cell'][1], 'c' : data['cell'][2], 'alpha' : data['cell'][3], 'beta' : data['cell'][4], 'gamma' : data['cell'][5] } ) #'spaceGroup' : data['spaceGroup'] } ) except: rv = 1 else: rv = 1 if rv>0: self.appendErrorReport(101) return CPluginScript.FAILED else: return CPluginScript.SUCCEEDED def parseMtzdumpLog(self): # Extract data from log file # Code taken from EDNA example logText = self.logFileText() pyListLogLines = logText.split("\n") cell = [] listOfColumns = [] column_name_list = [] column_type_list = [] pyStrSpaceGroupName = '' iSpaceGroupNumber = -1 lowerResolutionLimit = None upperResolutionLimit = None for j, pyStrLine in enumerate(pyListLogLines): if "* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:" in pyStrLine: try: cell = list(map(float, pyListLogLines[j + 5].split())) except: pass if " * Space group = " in pyStrLine: pyStrSpaceGroupName = pyStrLine.split("'")[1].strip() iSpaceGroupNumber = int(pyStrLine.replace("(", " ").replace(")", " ").split()[-1]) if "* Resolution Range" in pyStrLine: lowerResolutionLimit = float(((pyListLogLines[j + 2].split("(")[1]).split())[0]) upperResolutionLimit = float(((pyListLogLines[j + 2].split("(")[1]).split())[2]) if "* Column Labels" in pyStrLine: column_name_list = pyListLogLines[j + 2].split() if "* Column Types" in pyStrLine: column_type_list = pyListLogLines[j + 2].split() for j, column_name in enumerate(column_name_list): column_type = column_type_list[j] listOfColumns.append ( {'name':column_name, 'value': column_type} ) return { 'cell' : cell, 'spaceGroup' : pyStrSpaceGroupName, 'spaceGroupNumber' : iSpaceGroupNumber, 'lowerResolutionLimit' : lowerResolutionLimit, 'upperResolutionLimit' : upperResolutionLimit, 'listOfColumns' : listOfColumns } #===================================================================================================== #=================================test suite========================================================= #===================================================================================================== import unittest # unit testing asynchronous processes potential tricky but QProcess has option to wait for finished class testMtzdump(unittest.TestCase): def setUp(self): # make all background jobs wait for completion from core.CCP4Modules import QTAPPLICATION,PROCESSMANAGER self.app = QTAPPLICATION() PROCESSMANAGER().setWaitForFinished(10000) def tearDown(self): from core.CCP4Modules import PROCESSMANAGER PROCESSMANAGER().setWaitForFinished(-1) def testMtzdump(self): from core.CCP4Modules import QTAPPLICATION self.wrapper = mtzdump(parent=QTAPPLICATION(),name='test_mtzdump') self.wrapper.container.inputData.HKLIN.set({'project':'CCP4I2_TOP','baseName':'gere_nat.mtz','relPath':'test/data'}) pid = self.wrapper.process() print self.wrapper.container.outputData.CELL if len(self.wrapper.errorReport)>0: self.wrapper.errorReport.report() self.assertEqual(self.wrapper.container.outputData.CELL.a,108.742,'Mtzdump output CELL wrong') def TESTSUITE(): suite = unittest.TestLoader().loadTestsFromTestCase(testMtzdump) return suite def testModule(): suite = TESTSUITE() unittest.TextTestRunner(verbosity=2).run(suite)