import os,sys import common,manager,process import pkgutil,csv try: import argparse no_argparse=False except: import optparse no_argparse=True program="crank2" csv.register_dialect('crank_parse', delimiter=' ', skipinitialspace=1, doublequote=False, quotechar='"') class parse: share_with_crank = ('hklin','xyzin','seqin','hklout','xyzout','lgout','logout', 'disable_rvapi','rvapi_viewer','rvapi_uri_prefix','rvapi_no_tree','rvapi_separate_steps','rvapi_document','disable_mtz_label_prefix') def __init__(self,dummy=False): if not dummy: self.ParseCommandLine([]) def ParseAndRun(self, ccp4i2crank=None, ccp4i2defaults=None, rvapi_style=None): """Parse command line and input file (if supplied), create the input xml and run crank""" self.pars_arg.rvapi_separate_steps = False if rvapi_style and rvapi_style not in ('tree','rvapi_tree'): self.pars_arg.rvapi_no_tree = True if rvapi_style and rvapi_style=='i2_tree': self.pars_arg.rvapi_separate_steps = True # create dummy crank object and copy information from it to XML file crank_prep = self.ParseAll(dummy=True, skip_commline_parse=ccp4i2crank) if (not self.pars_arg.xmlin or self.pars_arg.gcx) and not self.pars_arg.write_defaults: common.WriteXML( crank_prep, self.pars_arg.xmlout ) if self.pars_arg.gcx: common.Info('Input XML file created.') return None # create crank run object crank_run=self.ParseAll(skip_commline_parse=ccp4i2crank) crank_prep.run=crank_run # write complete object incl. defaults to XML if asked for it if self.pars_arg.write_defaults or ccp4i2defaults: crank_prep.disable_rvapi = True crank_prep.Run(emulate=True, set_all_par=True) if self.pars_arg.write_defaults: common.WriteXML( crank_prep.run, self.pars_arg.xmlout ) common.Info('An input XML file incl. all defaults and passed objects created.') if ccp4i2defaults: return crank_run else: # connect to ccp4i2 (if asked to) and run crank (from the dummy prep object) if ccp4i2crank: crank_run.ccp4i2=ccp4i2crank # catch sys.exit(0) try: crank_prep.Run() except SystemExit as e: if e.code!=0: raise return crank_run return None def ParseAll(self, dummy=False, skip_commline_parse=False): """Parse command line and input file (if supplied) and return crank process on success""" if not skip_commline_parse: self.ParseCommandLine() if self.pars_arg.process: self.PrintParams(self.pars_arg.process) sys.exit() if self.pars_arg.list_processes: self.PrintProcesses() sys.exit() if self.pars_arg.list_data_objects: self.PrintDataObjects() sys.exit() rundir = 'crank2' if not self.pars_arg.dirout else self.pars_arg.dirout rundir = os.path.realpath(rundir) if self.pars_arg.xmlin: crank = manager.crank.from_xml(self.pars_arg.xmlin, rundir=rundir, dummy=dummy) else: crank = manager.crank(rundir=rundir) # saving the input files/params as globals for crank so that they can be easily accessed there for strng in self.share_with_crank: if getattr(self.pars_arg,strng): if len(strng)>3 and strng[-2:]=='in' or strng[-3:]=='out': setattr(crank, strng, os.path.abspath(getattr(self.pars_arg,strng))) else: setattr(crank, strng, getattr(self.pars_arg,strng)) if not self.pars_arg.xmlin: self.ParseInputFile(crank,dummy) return crank def PrintParams(self, proc): """Print all the parameters of the process and their description""" if proc=='processes': self.PrintProcesses() elif proc not in manager.crank.supported_procs: common.Warning('No such process {0}.'.format(proc)) self.PrintProcesses() common.Error('No such process {0} supported.'.format(proc), debug=False) else: from process import process process.from_name(proc,None).PrintParams() def PrintProcesses(self): from process import process common.Info('The following processes are supported:') for proc in manager.crank.supported_procs: proc_obj = process.from_name(proc,None) common.Info('\n{0:15} {1}'.format(proc, proc_obj.name)) if proc_obj.supported_procs: common.Info('{0:15} supported subprocesses: {1}'.format('', ', '.join(proc_obj.supported_procs))) if proc_obj.supported_progs: common.Info('{0:15} supported programs: {1}'.format('', ', '.join(proc_obj.supported_progs))) def PrintDataObjects(self): from data import data_container common.Info('The following data objects are supported:') for data_obj in data_container.__subclasses__(): common.Info('\n{0:10} {1}'.format(data_obj.__name__, data_obj.description)) common.Info('{0:10} supported attributes: {1}'.format( '', ', '.join(data_obj.supported_attributes) )) if len(data_obj.types)>1: common.Info('{0:10} possible types: {1} (default: {2})'.format( '', ', '.join(data_obj.types), data_obj.typ )) if data_obj.col_list: common.Info('{0:10} available MTZ columns: {1}'.format( '', ', '.join(data_obj.col_list) )) #common.Info('{0:10} supported file types: {1} (default: {2})'.format( '', # ', '.join(data_obj.supported_filetypes), data_obj.deffiletype )) @staticmethod def CheckFile(opt_str,fil): if not os.path.isfile(fil): common.Error('{0} file {1} does not exist.'.format(opt_str.strip('-').upper(),fil)) if not os.path.isabs(fil): fil = os.path.join(os.getcwd(), fil) if no_argparse: class CheckFileAction(): pass class OptionParserMod(optparse.OptionParser): def CheckFileAction(self,opt,fil): parse.CheckFile(opt,fil) def OpenFileAction(self, option, opt_str, value, parser): parse.CheckFile(opt_str,value) setattr(parser.values, option.dest, open(value)) def add_argument(self,*args,**kwargs): if 'action' in kwargs and kwargs['action'] is parse.CheckFileAction: kwargs['action']="callback" kwargs['callback']=self.CheckFileAction kwargs['type']="str" if 'type' in kwargs and kwargs['type'] is file: kwargs['action']="callback" kwargs['callback']=self.OpenFileAction kwargs['type']="str" self.add_option(*args,**kwargs) else: class CheckFileAction(argparse.Action): def __call__(self, parser, namespace, values, option_string=None): parse.CheckFile(option_string,values) setattr(namespace, self.dest, values) def ParseCommandLine(self,argv=None): descr='CRANK2 software for automatic protein structure solution from experimental phases' epilog='All the *in and *out options are case insensitive and can be used without the initial dashes. '+\ 'If XMLIN or KEYIN is specified, it is used as input; otherwise standard input of keywords is assumed.' if no_argparse: parser = parse.OptionParserMod(description=descr, version=" ") else: parser = argparse.ArgumentParser(prog=program,description=descr,epilog=epilog) parser.add_argument('-v','-i','--version', action='version', version='') parser.add_argument('--xmlin', type=file, help='specify input XML file to be executed') parser.add_argument('--keyin', type=file, help='read keyword input from this file') parser.add_argument('--hklin', action=parse.CheckFileAction, help='specify input data file in MTZ format') parser.add_argument('--xyzin', action=parse.CheckFileAction, help='specify input coordinates file in PDB format') parser.add_argument('--seqin', action=parse.CheckFileAction, help='specify input sequence file') parser.add_argument('--xmlout', help='specify XML file name to which input will be written') parser.add_argument('--hklout', help='specify output MTZ file name') parser.add_argument('--xyzout', help='specify output PDB file name') parser.add_argument('--dirout', help='specify output directory for the CRANK job') parser.add_argument('--lgout', help='specify output loggraph file name') parser.add_argument('--logout', help='specify output log file name') parser.add_argument('-x','--gcx','--write-xml-only', action='store_true', help='write the crank2 XML file and exit') parser.add_argument('-d','--write-defaults', action='store_true', help='write presumable defaults in crank2 XML file and exit') parser.add_argument('-l','--list-params', dest='process', help='list parameters of the specified crank2 process and exit') parser.add_argument('-p','--list-processes', action='store_true', help='list all crank2 processes and exit') parser.add_argument('-o','--list-data-objects', action='store_true', help='list all crank2 data objects and exit') parser.add_argument('--disable-rvapi', action='store_true', help='disables the rvapi output') parser.add_argument('--rvapi-viewer', help='specify browser binary displaying rvapi output (0 to disable)') parser.add_argument('--rvapi-uri-prefix', help='specify rvapi uri prefix replacing dirout in filepaths') parser.add_argument('--rvapi-no-tree', action='store_true', help='do not use tree widget for rvapi presentation') parser.add_argument('--rvapi-document', help='rvapi document for jsCoFE') parser.add_argument('--disable-mtz-label-prefix', action='store_true', help='disable program prefixes in output mtz labels') # preprocessing of the passed arguments to make them case insensitive and the form without -- accepted if not no_argparse: inouts = parser.parse_args('').__dict__ else: inouts, trash = parser.parse_args() inouts=inouts.__dict__ if argv is None: argv=sys.argv[1:] argv2 = ['--'+a.strip('-').lower() if a.strip('-').lower() in inouts else a for a in argv] if not no_argparse: self.pars_arg = parser.parse_args(argv2) else: self.pars_arg, trash = parser.parse_args(argv2) # postprocessing if self.pars_arg.gcx or self.pars_arg.write_defaults: self.pars_arg.disable_rvapi = True self.pars_arg.rvapi_separate_steps = False class ReadlineIterator: """A file handle iterator that calls readline() to get its next value.""" def __init__(self, f): self.f = f def __iter__(self): return self def next(self): line = self.f.readline() if line: return line.strip() else: self.f.seek(0) raise StopIteration def ParseInputFile(self,crank,dummy=False): # we can read from stdin or file if self.pars_arg.keyin: f_in=self.pars_arg.keyin else: f_in=sys.stdin if dummy: # a CCP4 CRANK header may come here print 'CRANK2. Waiting for keyword input.' # process the input row_prev=[] for row in csv.reader(parse.ReadlineIterator(f_in), dialect='crank_parse'): row=row_prev+row if row and row[-1]=='-': row_prev=row[:-1] continue else: row_prev=[] if row and not row[0].startswith('#'): if row[0].lower()=='end': break row_orig=row[:] crank.InputElemInit(row,dummy) if row: common.Error('Wrong syntax or semantics: could not process keyword "{0}" in line "{1}"'.format( row[0], ' '.join(row_orig)))