def prepare_run(self, log, info):
wd = info[Keys.WORKDIR]
# get iProb corresponding FDR for IDFilter
info['IPROB'], info['FDR'] = get_iprob_for_fdr(info['FDR_CUTOFF'], info['FDR_TYPE'], mayuout=info.get('MAYUOUT'),
pepxml=info[Keys.PEPXML])
# required because openbis requires prot.xml and openms protXML
peplink = os.path.join(wd, 'iprophet.pepXML')
os.symlink(info[Keys.PEPXML], peplink)
info[Keys.PEPXML] = peplink
info['MZNAME'] = os.path.splitext(os.path.basename(info[Keys.MZXML]))[0]
tpl = os.path.join(wd, 'part1_pp_ff.toppas')
templates.read_mod_write(info, templates.get_tpl_of_class(self), tpl)
#add toppas file path, will be added in dropbox
info["TOPPASFILES"] = tpl
rawfeatxml = os.path.join(wd, 'TOPPAS_out/012-IDConflictResolver/*.featureXML')
info['FEATUREXML'] = os.path.join(wd, os.path.splitext(os.path.basename(info[Keys.MZXML]))[0] + '.featureXML')
command = 'ExecutePipeline -in %s -out_dir %s | grep -v "^WARNING" && chmod -R g+w %s && ' \
'mv -v %s %s' % (
tpl, wd, wd,
rawfeatxml, info['FEATUREXML'])
return info, command
def _writemail(self, info):
info['USERNAME'] = getpass.getuser()
if info.get('RUNTPP2VIEWER', 'no') == 'no':
info["LINKTEXT"] = "RUNTPP2VIEWER was 'no'. If you want to visualize the results"
else:
basepath = '/IMSB/ra/' + info['USERNAME'] + '/html/petunia/tpp2viewer3_' + info['EXPERIMENT_CODE']
info["LINKTEXT"] = """To visualize the results use:
https://imsb-ra-tpp.ethz.ch/tpp/cgi-bin/PepXMLViewer.cgi?xmlFileName=%s
https://imsb-ra-tpp.ethz.ch/tpp/cgi-bin/protxml2html.pl?xmlfile=%s
In case the links do not work""" % (basepath + '.pep.xml', basepath + '.prot.xml')
info['ENGINES_VERSIONS'] = ''
if 'RUNTANDEM' in info and info['RUNTANDEM'] == 'True':
info['ENGINES_VERSIONS'] += subprocess.check_output("tandem a | grep TANDEM",
shell=True)
if 'RUNOMSSA' in info and info['RUNOMSSA'] == 'True':
info['ENGINES_VERSIONS'] += subprocess.check_output("omssacl -version", shell=True).replace(
"2.1.8", "2.1.9")
if 'RUNMYRIMATCH' in info and info['RUNMYRIMATCH'] == 'True':
info['ENGINES_VERSIONS'] += subprocess.check_output("myrimatch 2>&1 | grep MyriMatch",
shell=True)
if 'RUNCOMET' in info and info['RUNCOMET'] == 'True':
info['ENGINES_VERSIONS'] += subprocess.check_output("comet 2>&1 | grep version", shell=True)
info['ENGINES_VERSIONS'] = info['ENGINES_VERSIONS'].strip()
info['TPPVERSION'] = subprocess.check_output("InteractParser 2>&1 | grep TPP", shell=True).split("(")[1]
templates.read_mod_write(info, templates.get_tpl_of_class(self), info['MAILFILE'])
def prepare_run(self, log, info):
wd = info[Keys.WORKDIR]
tandemexe = info.get('TANDEM_EXE')
tandem2xmlexe = info.get('TANDEM2XML_EXE')
# need to create a working copy to prevent replacement with app specific definitions
app_info = info.copy()
app_info = self._define_score(app_info, log)
app_info["STATIC_MODS"],
app_info["VARIABLE_MODS"],
app_info['TERMINAL_MODS'] = genmodstr_to_engine(info["STATIC_MODS"],info["VARIABLE_MODS"],'XTandem')
cleavage, enzyme = enzymestr_to_engine(info['ENZYME'], 'XTandem')
app_info['ENZYME'] =cleavage
app_info['XTANDEM_SEMI_CLEAVAGE'] = enzyme
#files required and written
app_info['XTANDEM_PARAMS'] = os.path.join(wd, 'xtandem.params')
templates.read_mod_write(app_info, templates.get_tpl_of_class(self), app_info['XTANDEM_PARAMS'])
app_info['XTANDEM_INPUT'] = os.path.join(wd, 'xtandem.input')
app_info['XTANDEM_TAXONOMY'] = os.path.join(wd, 'xtandem.taxonomy')
app_info['XTANDEM_RESULT'] = os.path.join(wd, 'xtandem.result')
self._write_input_files(app_info)
#integrated tandem2xml XTANDEM_RESULT conversion
info[Keys.PEPXML] = os.path.join(wd, 'xtandem.pep.xml')
command = []
tpp_dir = info['TPPDIR']
command.append("{exe} {tandeminput}".format(exe=os.path.join(tpp_dir,tandemexe),tandeminput=app_info['XTANDEM_INPUT']))
command.append('{exe} {tandemresult} {pepxml} '.format(exe = os.path.join(tpp_dir,tandem2xmlexe),
tandemresult=app_info['XTANDEM_RESULT'],pepxml=info[Keys.PEPXML]))
return info, command
def run(self, log, info):
info = create_workdir(log, info)
info['TEMPLATEFILE'] = os.path.join(info[Keys.WORKDIR], "template_out.tpl")
templates.read_mod_write(info, templates.get_tpl_of_class(self), info['TEMPLATEFILE'])
log.debug("Templatefile sucessfully written. Contents are [%s]" % open(info['TEMPLATEFILE']).read())
return info
def run(self, info):
info = create_workdir(info)
info['TEMPLATEFILE'] = os.path.join(info[Keys.WORKDIR],
"template_out.tpl")
templates.read_mod_write(info, templates.get_tpl_of_class(self),
info['TEMPLATEFILE'])
logging.debug("Templatefile sucessfully written. Contents are [%s]", \
open(info['TEMPLATEFILE']).read())
return info
def prepare_run(self, log, info):
for f in info['DSSOUT']:
if "dataset.properties" in f:
dsprop = ConfigObj(f)
info["SEQ"] = dsprop["SEQ"]
info["IN__FILE__ALIGNMENT"] = os.path.join(info["ROSETTA_EXTRACTDIR"], dsprop["ALIGNMENT_FILE"])
info["IN__FILE__FASTA"] = os.path.join(info["ROSETTA_EXTRACTDIR"], dsprop["FILE_STEM"] + ".fasta")
info["FRAG3"] = os.path.join(info["ROSETTA_EXTRACTDIR"], dsprop["3MERS"])
info["FRAG9"] = os.path.join(info["ROSETTA_EXTRACTDIR"], dsprop["9MERS"])
info["LOOPS__FRAG_SIZES"] = "9 3 1"
info["LOOPS__FRAG_FILES"] = info["FRAG9"] + " " + info["FRAG3"] + " none"
info["IN__FILE__PSIPRED_SS2"] = os.path.join(info["ROSETTA_EXTRACTDIR"], dsprop["FILE_STEM"] + ".psipred_ss2")
info['ROSETTA_OUT'] = os.path.join(info[Keys.WORKDIR], 'default.out')
#needed because of rosetta && gzip
info['ROSETTA_COMPRESSEDOUT'] = info['ROSETTA_OUT'] + '.gz'
info["IN__FILE__TEMPLATE_PDB"] = ""
for pdb in dsprop["TEMPLATES"].split():
info["IN__FILE__TEMPLATE_PDB"] += os.path.join(info["ROSETTA_EXTRACTDIR"], pdb) + " "
info["IN__FILE__TEMPLATE_PDB"] = info["IN__FILE__TEMPLATE_PDB"].strip()
info["DATABASE"] = os.environ["ROSETTA3_DB"]
info["ROSETTA_VERSION"] = subprocess.check_output("which %s | cut -d/ -f5" % info[Keys.EXECUTABLE],
shell=True).strip()
info["INFRASTRUCTURE"] = "BRUTUS"
#change the on/off flags only in the template, not the info
app_info = info.copy()
app_info['RUN__SHUFFLE'] = "-run:shuffle" if info['RUN__SHUFFLE'] == "TRUE" else ""
app_info['IN__FILE__FULLATOM'] = "-in:file:fullatom" if info['IN__FILE__FULLATOM'] == "TRUE" else ""
app_info['IDEALIZE_AFTER_LOOP_CLOSE'] = "-idealize_after_loop_close" if info[
'IDEALIZE_AFTER_LOOP_CLOSE'] == "TRUE" else ""
app_info['LOOPS__EXTENDED'] = "-loops:extended" if info['LOOPS__EXTENDED'] == "TRUE" else ""
app_info['LOOPS__BUILD_INITIAL'] = "-loops:build_initial" if info['LOOPS__BUILD_INITIAL'] == "TRUE" else ""
app_info['RELAX__FAST'] = "-relax:fast" if info['RELAX__FAST'] == "TRUE" else ""
app_info['SILENT_DECOYTIME'] = "-silent_decoytime" if info['SILENT_DECOYTIME'] == "TRUE" else ""
app_info['BGDT'] = "-bGDT" if info['BGDT'] == "TRUE" else ""
app_info['EVALUATION__GDTMM'] = "-evaluation:gdtmm" if info['EVALUATION__GDTMM'] == "TRUE" else ""
tpl = os.path.join(info[Keys.WORKDIR], "flags")
templates.read_mod_write(app_info, templates.get_tpl_of_class(self), tpl)
command = "%s @%s && gzip %s" % (app_info[Keys.EXECUTABLE], tpl, app_info['ROSETTA_OUT'])
return info, command
def prepare_run(self, log, info):
wd = info[Keys.WORKDIR]
basename = os.path.join(wd, os.path.splitext(os.path.split(info[Keys.MZXML])[1])[0])
info[Keys.PEPXML] = basename + ".pep.xml"
# need to create a working copy to prevent replacement or generic definitions
# with app specific definitions
app_info = info.copy()
if info["PRECMASSUNIT"] == "Da":
app_info["PRECMASSUNIT"] = "0"
elif info["PRECMASSUNIT"] == "ppm":
app_info["PRECMASSUNIT"] = "2"
else:
raise RuntimeError("Precmassunit %s unknown" % info["PRECMASSUNIT"])
if info["FRAGMASSUNIT"] == "ppm":
raise RuntimeError("Comet does not support frag mass error unit PPM")
if not 0.01 < float(app_info["FRAGMASSERR"]) < 1.1:
log.warn("Very high or low fragmasserror " + app_info["FRAGMASSERR"])
app_info["STATIC_MODS"], app_info["VARIABLE_MODS"], _ = genmodstr_to_engine(
info["STATIC_MODS"], info["VARIABLE_MODS"], "Comet"
)
app_info["ENZYME"], app_info["NUM_TERM_CLEAVAGES"] = enzymestr_to_engine(info["ENZYME"], "Comet")
tplfile = os.path.join(wd, "comet.params")
template = get_tpl_of_class(self)
read_mod_write(app_info, template, tplfile)
exe_path = app_info["COMET_DIR"]
exe = app_info["COMET_EXE"]
command = "{exe} -N{basename} -P{tplfile} {mzxml}".format(
exe=os.path.join(exe_path, exe), basename=basename, tplfile=tplfile, mzxml=info[Keys.MZXML]
)
return info, command