def test_21(self):
script = Script()
script.append("test line")
content = ["what the hell"]
script.content = content
assert script == ["what the hell"]
assert script is not content
def write_jobscript(name,
keyword_file,
amoptd,
directory=None,
job_time=86400,
extra_options={}):
"""
Create the script to run MrBump for this PDB.
"""
if not directory:
directory = os.getcwd()
# Next the script to run mrbump
script = Script(directory=directory,
prefix="",
stem=name,
suffix=ample_util.SCRIPT_EXT)
if not sys.platform.startswith("win"):
script.append('[[ ! -d $CCP4_SCR ]] && mkdir $CCP4_SCR\n\n')
# Get the mrbump command-line
jobcmd = mrbump_cmd.mrbump_cmd(name, amoptd['mtz'], amoptd['mr_sequence'],
keyword_file)
script.append(jobcmd)
# Write script
script.write()
logger.debug("Wrote MRBUMP script: %s", script.path)
return script
def test_read_2(self):
fh = tempfile.NamedTemporaryFile(mode="w", delete=False, suffix=".py")
fh.write('print("PyJob is cool!")\n')
fh.close()
script = Script.read(fh.name)
assert script.shebang == ""
assert script.content == ['print("PyJob is cool!")']
pytest.helpers.unlink([fh.name])
def test_read_3(self):
fh = tempfile.NamedTemporaryFile(mode="w",
delete=False,
suffix=ScriptProperty.SHELL.suffix)
fh.close()
script = Script.read(fh.name)
assert script.shebang == ""
assert script.content == []
pytest.helpers.unlink([fh.name])
def get_py_script(i, target):
script = Script(
shebang="#!{}".format(sys.executable),
prefix="pyjob",
stem="test{}".format(i),
suffix=".py",
)
script.extend(inspect.getsource(fibonacci).splitlines())
script.pop(0) # remove decorator
script.extend([
"if __name__ == '__main__':",
"\ttarget = {}".format(target),
"\tprint('{}th fib is: {}'.format(target, fibonacci(target)))",
])
return script
def test_read_7(self):
fh = tempfile.NamedTemporaryFile(
mode="w",
dir=".",
delete=True,
prefix="pyjob",
suffix=ScriptProperty.SHELL.suffix,
)
script = Script.read(fh.name)
fh.close()
assert script.directory == os.getcwd()
assert script.prefix == ""
assert script.stem[:5] == "pyjob"
assert script.suffix == ScriptProperty.SHELL.suffix
def write_script(self, work_dir, name, args, testcase_type):
"""Write script"""
linechar = "^" if sys.platform.startswith('win') else "\\"
script = Script(directory=work_dir, stem=name)
test_exe = os.path.join(os.environ["CCP4"], "bin", "ample")
test_exe = test_exe + ample_util.SCRIPT_EXT if sys.platform.startswith(
"win") else test_exe
if testcase_type == ENSEMBLER:
test_exe = '{0} -m ample.ensembler'.format(
os.path.join(os.environ["CCP4"], "bin", "ccp4-python"))
elif testcase_type == MODELLING:
test_exe = '{0} -m ample.modelling'.format(
os.path.join(os.environ["CCP4"], "bin", "ccp4-python"))
# All arguments need to be strings
args = [map(str, a) for a in args]
script.append("{0} {1}".format(test_exe, linechar))
for argt in args:
script.append(" ".join(argt) + " " + linechar)
return script
def _create_runscript(self):
"""Utility method to create runscript"""
runscript = Script(
directory=self.directory,
prefix="lsf_",
suffix=".script",
stem=str(uuid.uuid1().int),
)
if self.dependency:
cmd = "-w {}".format(" && ".join(
[f"deps({d})" for d in self.dependency]))
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.directory:
cmd = f"-cwd {self.directory}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.priority:
cmd = f"-sp {self.priority}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.queue:
cmd = f"-q {self.queue}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.runtime:
cmd = f"-W {self.runtime}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.shell:
cmd = f"-L {self.shell}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.nprocesses:
cmd = f'-R "span[ptile={self.nprocesses}]"'
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.extra:
cmd = " ".join(map(str, self.extra))
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if len(self.script) > 1:
logf = runscript.path.replace(".script", ".log")
jobsf = runscript.path.replace(".script", ".jobs")
with open(jobsf, "w") as f_out:
f_out.write("\n".join(self.script))
cmd = f"-J {self.name}[1-{len(self.script)}]%{self.max_array_size}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
runscript.append(self.__class__.SCRIPT_DIRECTIVE + f" -o {logf}")
runscript.extend(self.get_array_bash_extension(jobsf, 1))
else:
runscript.append(self.__class__.SCRIPT_DIRECTIVE +
f" -J {self.name}")
runscript.append(self.__class__.SCRIPT_DIRECTIVE +
f" -o {self.log[0]}")
runscript.append(self.script[0])
return runscript
def create_morda_db(database,
nproc=2,
submit_qtype=None,
submit_queue=False,
chunk_size=5000):
"""Create the MoRDa search database
Parameters
----------
database : str
The path to the database folder
nproc : int, optional
The number of processors [default: 2]
submit_qtype : str
The cluster submission queue type - currently support SGE and LSF
submit_queue : str
The queue to submit to on the cluster
chunk_size : int, optional
The number of jobs to submit at the same time [default: 5000]
Raises
------
RuntimeError
Windows is currently not supported
"""
if CUSTOM_PLATFORM == "windows":
msg = "Windows is currently not supported"
raise RuntimeError(msg)
if not is_valid_db_location(database):
raise RuntimeError("Permission denied! Cannot write to {}!".format(
os.path.dirname(database)))
if "MRD_DB" in os.environ:
morda_installed_through_ccp4 = True
else:
download_morda()
morda_installed_through_ccp4 = False
morda_dat_path = os.path.join(os.environ['MRD_DB'], 'home', 'ca_DOM',
'*.dat')
simbad_dat_path = os.path.join(database, '**', '*.dat')
morda_dat_files = set(
[os.path.basename(f) for f in glob.glob(morda_dat_path)])
simbad_dat_files = set(
[os.path.basename(f) for f in glob.glob(simbad_dat_path)])
erroneous_files = {
"1bbzA_0.dat", "1gt0D_0.dat", "1h3oA_0.dat", "1kskA_1.dat",
"1l0sA_0.dat"
}
def delete_erroneous_files(erroneous_paths):
for f in erroneous_paths:
if os.path.isfile(f):
logger.warning(
"File flagged to be erroneous ... " +
"removing from database: %s", f)
os.remove(f)
erroneous_paths = [
os.path.join(database, name[1:3], name) for name in erroneous_files
]
delete_erroneous_files(erroneous_paths)
dat_files = list(morda_dat_files - simbad_dat_files - erroneous_files)
if len(dat_files) < 1:
logger.info('SIMBAD database up-to-date')
if not morda_installed_through_ccp4:
shutil.rmtree(os.environ["MRD_DB"])
leave_timestamp(os.path.join(database, 'simbad_morda.txt'))
return
else:
logger.info(
"%d new entries were found in the MoRDa database, " +
"updating SIMBAD database", len(dat_files))
exe = os.path.join(os.environ["MRD_PROG"], "get_model")
run_dir = tmp_dir(directory=os.getcwd())
# Submit in chunks, so we don't take too much disk space
# and can terminate without loosing the processed data
total_chunk_cycles = len(dat_files) // chunk_size + (len(dat_files) % 5 >
0)
for cycle, i in enumerate(range(0, len(dat_files), chunk_size)):
logger.info("Working on chunk %d out of %d", cycle + 1,
total_chunk_cycles)
chunk_dat_files = dat_files[i:i + chunk_size]
# Create the database files
files = []
collector = ScriptCollector(None)
for f in chunk_dat_files:
code = os.path.basename(f).rsplit('.', 1)[0]
final_file = os.path.join(database, code[1:3], code + ".dat")
# We need a temporary directory within because "get_model" uses non-unique file names
tmp_d = tmp_dir(directory=run_dir)
get_model_output = os.path.join(tmp_d, code + ".pdb")
cmd = [["export CCP4_SCR=" + tmp_d],
["export MRD_DB=" + os.environ['MRD_DB']], ["cd", tmp_d],
[exe, "-c", code, "-m", "d"]]
script = Script(directory=tmp_d)
for c in cmd:
script.append(' '.join(map(str, c)))
collector.add(script)
log = script.path.rsplit('.', 1)[0] + '.log'
files += [(script.path, log, tmp_d, (get_model_output, final_file))
]
scripts, _, tmps, files = zip(*files)
submit_chunk(collector=collector,
run_dir=os.getcwd(),
nproc=nproc,
job_name='morda_db',
submit_qtype=submit_qtype,
submit_queue=submit_queue,
permit_nonzero=True,
monitor=None,
success_func=None)
sub_dir_names = set([
os.path.basename(f).rsplit('.', 1)[0][1:3] for f in chunk_dat_files
])
for sub_dir_name in sub_dir_names:
sub_dir = os.path.join(database, sub_dir_name)
if os.path.isdir(sub_dir):
continue
os.makedirs(sub_dir)
for output, final in files:
if os.path.isfile(output):
simbad.db.convert_pdb_to_dat(output, final)
else:
logger.critical("File missing: {}".format(output))
for d in tmps:
shutil.rmtree(d)
shutil.rmtree(run_dir)
if not morda_installed_through_ccp4:
shutil.rmtree(os.environ["MRD_DB"])
validate_compressed_database(database)
leave_timestamp(os.path.join(database, 'simbad_morda.txt'))
def create_ensemble_db(database,
pdb_db,
nproc=2,
submit_qtype=None,
submit_queue=False,
chunk_size=5000):
"""Create the MoRDa search database
Parameters
----------
database : str
The path to the database folder
pdb_db : str
The path to a local copy of the Protein Data Bank
nproc : int, optional
The number of processors [default: 2]
submit_qtype : str
The cluster submission queue type - currently support SGE and LSF
submit_queue : str
The queue to submit to on the cluster
chunk_size : int, optional
The number of jobs to submit at the same time [default: 5000]
Raises
------
RuntimeError
Windows is currently not supported
"""
if CUSTOM_PLATFORM == "windows":
msg = "Windows is currently not supported"
raise RuntimeError(msg)
if not is_valid_db_location(database):
raise RuntimeError("Permission denied! Cannot write to {}!".format(
os.path.dirname(database)))
if "MRD_DB" in os.environ:
morda_installed_through_ccp4 = True
else:
download_morda()
morda_installed_through_ccp4 = False
morda_dat_path = os.path.join(os.environ['MRD_DB'], 'home', 'ca_DOM',
'*.dat')
simbad_dat_path = os.path.join(database, '**', '*.dat')
morda_dat_files = set(
[os.path.basename(f) for f in glob.glob(morda_dat_path)])
simbad_dat_files = set(
[os.path.basename(f) for f in glob.glob(simbad_dat_path)])
erroneous_files = {
"1bbzA_0.dat", "1gt0D_0.dat", "1h3oA_0.dat", "1kskA_1.dat",
"1l0sA_0.dat"
}
def delete_erroneous_files(erroneous_paths):
for f in erroneous_paths:
if os.path.isfile(f):
logger.warning(
"File flagged to be erroneous ... " +
"removing from database: %s", f)
os.remove(f)
erroneous_paths = [
os.path.join(database, name[1:3], name) for name in erroneous_files
]
delete_erroneous_files(erroneous_paths)
dat_files = list(morda_dat_files - simbad_dat_files - erroneous_files)
if len(dat_files) < 1:
logger.info('SIMBAD ensemble database up-to-date')
if not morda_installed_through_ccp4:
shutil.rmtree(os.environ["MRD_DB"])
leave_timestamp(os.path.join(database, 'simbad_morda.txt'))
return
else:
logger.info(
"%d new entries were found in the MoRDa database, " +
"updating SIMBAD ensemble database", len(dat_files))
exe = os.path.join(os.environ["MRD_PROG"], "get_model")
mrbump_stdin = """
MDLS True
MDLC False
MDLD False
MDLP False
MDLM False
MDLU False
CHECK False
UPDATE False
PICKLE False
MRNUM 5
SCOP False
DEBUG False
RLEVEL 100
GESAMT_MERGE False
USEE True
GESE True
GEST True
AMPT False
DOPHMMER True
DOHHPRED False
PDBLOCAL {}
END
""".format(pdb_db)
run_dir = tmp_dir(directory=os.getcwd())
# Generate the sub directories in advance
sub_dir_names = set(
[os.path.basename(f).rsplit('.', 1)[0][1:3] for f in dat_files])
for sub_dir_name in sub_dir_names:
sub_dir = os.path.join(database, sub_dir_name)
if os.path.isdir(sub_dir):
continue
os.makedirs(sub_dir)
# Submit in chunks, so we don't take too much disk space
# and can terminate without loosing the processed data
total_chunk_cycles = len(dat_files) // chunk_size + (len(dat_files) % 5 >
0)
for cycle, i in enumerate(range(0, len(dat_files), chunk_size)):
logger.info("Working on chunk %d out of %d", cycle + 1,
total_chunk_cycles)
chunk_dat_files = dat_files[i:i + chunk_size]
# Create the database files
files = []
collector = ScriptCollector(None)
for f in chunk_dat_files:
code = os.path.basename(f).rsplit('.', 1)[0]
final_file = os.path.join(database, code[1:3], code + ".dat")
# We need a temporary directory within because "get_model" uses non-unique file names
tmp_d = tmp_dir(directory=run_dir)
get_model_output = os.path.join(tmp_d, code + ".pdb")
get_seq_output = os.path.join(tmp_d, code + ".seq")
mrbump_directory = os.path.join(tmp_d, 'search_mrbump_1')
cmd = [["export CCP4_SCR=".format(tmp_d)],
["export MRD_DB=".format(os.environ['MRD_DB'])],
["cd", tmp_d], [exe, "-c", code, "-m", "d"],
[
'ccp4-python', '-c', "'import simbad.util; "
"simbad.util.get_sequence(\"{0}\", \"{1}\")'".format(
get_model_output, get_seq_output)
], ['mrbump', 'seqin', get_seq_output, '<< eof'],
[mrbump_stdin], ['eof'],
[
'ccp4-python', '-c', "'import simbad.util; "
"simbad.util.get_mrbump_ensemble(\"{0}\", \"{1}\")'".
format(mrbump_directory, final_file)
]]
script = Script(directory=tmp_d)
for c in cmd:
script.append(' '.join(map(str, c)))
collector.add(script)
log = script.path.rsplit('.', 1)[0] + '.log'
files += [(script.path, log, tmp_d)]
scripts, _, tmps = zip(*files)
submit_chunk(collector=collector,
run_dir=os.getcwd(),
nproc=nproc,
job_name='ensemble_db',
submit_qtype=submit_qtype,
submit_queue=submit_queue,
permit_nonzero=True,
monitor=None,
success_func=None)
for d in tmps:
shutil.rmtree(d)
shutil.rmtree(run_dir)
if not morda_installed_through_ccp4:
shutil.rmtree(os.environ["MRD_DB"])
validate_compressed_database(database)
leave_timestamp(os.path.join(database, 'simbad_ensemble.txt'))
def comparison(self, models, structures):
"""
Compare a list of model structures to a second list of reference structures
Parameters
----------
models : list
List containing the paths to the model structure files
structures : list
List containing the paths to the reference structure files
Returns
-------
entries : list
List of TMscore data entries on a per-model basis
"""
if len(models) < 1 or len(structures) < 1:
msg = 'No model structures provided' if len(models) < 1 else 'No reference structures provided'
logger.critical(msg)
raise RuntimeError(msg)
elif len(structures) == 1:
logger.info('Using single structure provided for all model comparisons')
structures = [structures[0] for _ in xrange(len(models))]
elif len(models) != len(structures):
msg = "Unequal number of models and structures!"
logger.critical(msg)
raise RuntimeError(msg)
if self.method == "tmalign":
pt = tm_parser.TMalignLogParser()
elif self.method == "tmscore":
pt = tm_parser.TMscoreLogParser()
else:
msg = "Invalid method selected: %s", self.method
logger.critical(msg)
raise RuntimeError(msg)
logger.info('Using algorithm: {0}'.format(self.method))
logger.info('------- Evaluating decoys -------')
data_entries, log_files = [], []
collector = ScriptCollector(None)
for model_pdb, structure_pdb in zip(models, structures):
model_name = os.path.splitext(os.path.basename(model_pdb))[0]
structure_name = os.path.splitext(os.path.basename(structure_pdb))[0]
stem = "_".join([model_name, structure_name, self.method])
if os.path.isfile(model_pdb) and os.path.isfile(structure_pdb):
data_entries.append([model_name, structure_name, model_pdb, structure_pdb])
script = Script(directory=self.tmp_dir, prefic="tmscore_", stem=stem)
script.append(" ".join([self.executable, model_pdb, structure_pdb]))
collector.add(script)
log_files.append(os.path.splitext(script)[0] + ".log")
else:
if not os.path.isfile(model_pdb):
logger.warning("Cannot find: %s", model_pdb)
if not os.path.isfile(structure_pdb):
logger.warning("Cannot find: %s", structure_pdb)
continue
logger.info('Executing TManalysis scripts')
j = Job(self._qtype)
j.submit(job_scripts, nproc=self._nproc, max_array_jobs=self._max_array_jobs, queue=self._queue, name="tmscore")
j.wait(interval=1)
with TaskFactory(
self._qtype,
collector,
name="tmscore",
nprocesses=self._nproc,
max_array_size=self._max_array_jobs,
queue=self._queue,
shell="/bin/bash",
) as task:
task.run()
task.wait(interval=1)
self.entries = []
for entry, log, script in zip(data_entries, log_files, job_scripts):
try:
pt.reset()
pt.parse(log)
except Exception:
logger.critical("Error processing the %s log file: %s", self.method, log)
log = "None"
model_name, structure_name, model_pdb, structure_pdb = entry
_entry = self._store(model_name, structure_name, model_pdb, structure_pdb, log, pt)
self.entries.append(_entry)
os.unlink(script)
return self.entries
def test_20(self):
script = Script()
script.append("test line")
script.content = ["what the hell"]
assert script == ["what the hell"]
def test_19(self):
with pytest.raises(ValueError):
Script(suffix=",x")
def test_16(self):
with pytest.raises(ValueError):
Script(suffix=None)
def create_contaminant_db(database,
add_morda_domains,
nproc=2,
submit_qtype=None,
submit_queue=False):
"""Create a contaminant database
Parameters
----------
database : str
The path to the database folder
add_morda_domains : bool
Retrospectively add morda domains to a contaminant database updated when morda was not installed
nproc : int, optional
The number of processors [default: 2]
submit_qtype : str
The cluster submission queue type - currently support SGE and LSF
submit_queue : str
The queue to submit to on the cluster
Raises
------
RuntimeError
dimple.contaminants.prepare module not available
RuntimeError
Windows is currently not supported
"""
if not is_valid_db_location(database):
raise RuntimeError("Permission denied! Cannot write to {}!".format(
os.path.dirname(database)))
import dimple.main
logger.info('DIMPLE version: %s', dimple.main.__version__)
if StrictVersion(dimple.main.__version__) < StrictVersion('2.5.7'):
msg = "This feature will be available with dimple version 2.5.7"
raise RuntimeError(msg)
if CUSTOM_PLATFORM == "windows":
msg = "Windows is currently not supported"
raise RuntimeError(msg)
import dimple.contaminants.prepare
dimple.contaminants.prepare.main(verbose=False)
simbad_dat_path = os.path.join(database, '*', '*', '*', '*.dat')
existing_dat_files = [
os.path.basename(f).split('.')[0].lower()
for f in glob.iglob(simbad_dat_path)
]
erroneous_files = ['4v43']
dimple_files = ['cached', 'data.json', 'data.py']
with open("data.json") as data_file:
data = json.load(data_file)
results = []
for child in data["children"]:
try:
for child_2 in child["children"]:
space_group = child_2["name"].replace(" ", "")
for child_3 in child_2["children"]:
pdb_code = child_3["name"].split()[0].lower()
if (pdb_code in existing_dat_files or pdb_code
in erroneous_files) and not add_morda_domains:
continue
uniprot_name = child["name"]
uniprot_mnemonic = uniprot_name.split('_')[1]
score = ContaminantSearchResult(pdb_code, space_group,
uniprot_name,
uniprot_mnemonic)
results.append(score)
except KeyError:
pass
if len(results) == 0:
logger.info("Contaminant database up to date")
else:
if add_morda_domains:
logger.info("Adding morda domains to contaminant database")
else:
logger.info(
"%d new entries were found in the contaminant database, " +
"updating SIMBAD database", len(results))
if "MRD_DB" in os.environ:
morda_installed_through_ccp4 = True
else:
morda_installed_through_ccp4 = False
if add_morda_domains and not morda_installed_through_ccp4:
logger.critical(
"Morda not installed locally, unable to add morda domains to contaminant database"
)
if morda_installed_through_ccp4:
morda_dat_path = os.path.join(os.environ['MRD_DB'], 'home',
'ca_DOM', '*.dat')
morda_dat_files = set(
[os.path.basename(f) for f in glob.iglob(morda_dat_path)])
exe = os.path.join(os.environ['MRD_PROG'], "get_model")
else:
logger.info(
"Morda not installed locally, therefore morda domains will not be added to contaminant database"
)
files = []
collector = ScriptCollector(None)
for result in results:
stem = os.path.join(os.getcwd(), database, result.uniprot_mnemonic,
result.uniprot_name, result.space_group)
if not os.path.exists(stem):
os.makedirs(stem)
content = PdbStructure.get_pdb_content(result.pdb_code)
if content is None:
logger.debug(
"Encountered a problem downloading PDB %s - skipping entry",
result.pdb_code)
else:
dat_content = simbad.db._str_to_dat(content)
with open(os.path.join(stem, result.pdb_code + ".dat"),
"w") as f_out:
f_out.write(dat_content)
if simbad.db.is_valid_dat(
os.path.join(stem, result.pdb_code + ".dat")):
pass
else:
logger.debug("Unable to convert %s to dat file",
result.pdb_code)
if morda_installed_through_ccp4:
for dat_file in morda_dat_files:
if result.pdb_code.lower() == dat_file[0:4]:
stem = os.path.join(database, result.uniprot_mnemonic,
result.uniprot_name,
result.space_group, "morda")
if not os.path.exists(stem):
os.makedirs(stem)
code = dat_file.rsplit('.', 1)[0]
final_file = os.path.join(stem, dat_file)
tmp_d = tmp_dir(directory=os.getcwd())
get_model_output = os.path.join(tmp_d, code + ".pdb")
cmd = [["export CCP4_SCR=", tmp_d], ["cd", tmp_d],
[exe, "-c", code, "-m", "d"]]
script = Script(directory=tmp_d)
for c in cmd:
script.append(' '.join(map(str, c)))
collector.add(script)
log = script.path.rsplit('.', 1)[0] + '.log'
files += [(script.path, log, tmp_d, (get_model_output,
final_file))]
if len(files) > 0:
scripts, _, tmps, files = zip(*files)
submit_chunk(collector=collector,
run_dir=os.getcwd(),
nproc=nproc,
job_name='cont_db',
submit_qtype=submit_qtype,
submit_queue=submit_queue,
permit_nonzero=True,
monitor=None,
success_func=None)
for output, final in files:
if os.path.isfile(output):
simbad.db.convert_pdb_to_dat(output, final)
else:
print "File missing: {}".format(output)
for d in tmps:
shutil.rmtree(d)
for f in dimple_files:
if os.path.isdir(f):
shutil.rmtree(f)
elif os.path.isfile(f):
os.remove(f)
validate_compressed_database(database)
def example_function(option):
cmd = ["echo {}".format(option)]
script = Script(directory=os.getcwd())
for c in cmd:
script.append(c)
return script
def _create_runscript(self):
"""Utility method to create runscript"""
runscript = Script(
directory=self.directory,
prefix="sge_",
suffix=".script",
stem=str(uuid.uuid1().int),
)
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " -V")
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " -w e")
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " -j yes")
runscript.append(self.__class__.SCRIPT_DIRECTIVE + f" -N {self.name}")
if self.dependency:
cmd = f'-hold_jid {",".join(map(str, self.dependency))}'
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.priority:
cmd = f"-p {self.priority}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.queue:
cmd = f"-q {self.queue}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.runtime:
cmd = f"-l h_rt={self.get_time(self.runtime)}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.shell:
cmd = f"-S {self.shell}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.nprocesses and self.environment:
cmd = f"-pe {self.environment} {self.nprocesses}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.directory:
cmd = f"-wd {self.directory}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.extra:
cmd = " ".join(map(str, self.extra))
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if len(self.script) > 1:
logf = runscript.path.replace(".script", ".log")
jobsf = runscript.path.replace(".script", ".jobs")
with open(jobsf, "w") as f_out:
f_out.write("\n".join(self.script))
cmd = f"-t 1-{len(self.script)} -tc {self.max_array_size}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
runscript.append(self.__class__.SCRIPT_DIRECTIVE + f" -o {logf}")
runscript.extend(self.get_array_bash_extension(jobsf, 0))
else:
runscript.append(self.__class__.SCRIPT_DIRECTIVE +
f" -o {self.log[0]}")
runscript.append(self.script[0])
return runscript
def generate_script(self, dat_model):
logger.debug(
"Generating script to perform PHASER rotation " + "function on %s",
dat_model.pdb_code)
pdb_model = self.template_model.format(dat_model.pdb_code)
template_rot_log = os.path.join("$CCP4_SCR", "{0}_rot.log")
conv_py = "\"from simbad.db import convert_dat_to_pdb; convert_dat_to_pdb('{}', '{}')\""
conv_py = conv_py.format(dat_model.dat_path, pdb_model)
rot_log = template_rot_log.format(dat_model.pdb_code)
tmp_dir = self.template_tmp_dir.format(dat_model.pdb_code)
phaser_cmd = [
"simbad.rotsearch.phaser_rotation_search",
"-eid",
self.eid,
"-hklin",
self.mtz,
"-f",
self.mtz_labels.f,
"-sigf",
self.mtz_labels.sigf,
"-i",
self.mtz_labels.i,
"-sigi",
self.mtz_labels.sigi,
"-pdbin",
pdb_model,
"-logfile",
rot_log,
"-solvent",
dat_model.solvent,
"-nmol",
dat_model.nmol,
"-work_dir",
tmp_dir,
]
phaser_cmd = " ".join(str(e) for e in phaser_cmd)
cmd = [
[EXPORT, "CCP4_SCR=" + tmp_dir],
["mkdir", "-p", "$CCP4_SCR\n"],
[CMD_PREFIX, "$CCP4/bin/ccp4-python", "-c", conv_py, os.linesep],
[
CMD_PREFIX, "$CCP4/bin/ccp4-python", "-m", phaser_cmd,
os.linesep
],
["rm", "-rf", "$CCP4_SCR\n"],
[EXPORT, "CCP4_SCR=" + self.ccp4_scr],
]
phaser_script = Script(directory=self.script_log_dir,
prefix="phaser_",
stem=dat_model.pdb_code)
for c in cmd:
phaser_script.append(' '.join(map(str, c)))
phaser_log = phaser_script.path.rsplit(".", 1)[0] + '.log'
phaser_files = (phaser_log, dat_model.dat_path)
phaser_script.write()
return phaser_script, phaser_files
def generate_script(self, dat_model):
logger.debug(
"Generating script to perform AMORE rotation " + "function on %s",
dat_model.pdb_code)
pdb_model = self.template_model.format(dat_model.pdb_code)
table1 = self.template_table1.format(dat_model.pdb_code)
hklpck1 = self.template_hklpck1.format(dat_model.pdb_code)
clmn0 = self.template_clmn0.format(dat_model.pdb_code)
clmn1 = self.template_clmn1.format(dat_model.pdb_code)
mapout = self.template_mapout.format(dat_model.pdb_code)
conv_py = "\"from simbad.db import convert_dat_to_pdb; convert_dat_to_pdb('{}', '{}')\""
conv_py = conv_py.format(dat_model.dat_path, pdb_model)
tab_cmd = [
self.amore_exe, "xyzin1", pdb_model, "xyzout1", pdb_model,
"table1", table1
]
tab_stdin = self.tabfun_stdin_template.format(x=dat_model.x,
y=dat_model.y,
z=dat_model.z,
a=90,
b=90,
c=120)
rot_cmd = [
self.amore_exe, 'table1', table1, 'HKLPCK1', hklpck1, 'hklpck0',
self.hklpck0, 'clmn1', clmn1, 'clmn0', clmn0, 'MAPOUT', mapout
]
rot_stdin = self.rotfun_stdin_template.format(shres=self.shres,
intrad=dat_model.intrad,
pklim=self.pklim,
npic=self.npic,
step=self.rotastep)
rot_log = self.template_rot_log.format(dat_model.pdb_code)
tmp_dir = self.template_tmp_dir.format(dat_model.pdb_code)
cmd = [
[EXPORT, "CCP4_SCR=" + tmp_dir],
["mkdir", "-p", "$CCP4_SCR\n"],
[CMD_PREFIX, "$CCP4/bin/ccp4-python", "-c", conv_py, os.linesep],
tab_cmd + ["<< eof >", os.devnull],
[tab_stdin],
["eof"],
[os.linesep],
rot_cmd + ["<< eof >", rot_log],
[rot_stdin],
["eof"],
[os.linesep],
["grep", "-m 1", "SOLUTIONRCD", rot_log, os.linesep],
["rm", "-rf", "$CCP4_SCR\n"],
[EXPORT, "CCP4_SCR=" + self.ccp4_scr],
]
amore_script = Script(directory=self.script_log_dir,
prefix="amore_",
stem=dat_model.pdb_code)
for c in cmd:
amore_script.append(' '.join(map(str, c)))
amore_log = amore_script.path.rsplit(".", 1)[0] + '.log'
amore_files = (amore_log, dat_model.dat_path)
amore_script.write()
return amore_script, amore_files
def _create_runscript(self):
"""Utility method to create runscript"""
runscript = Script(
directory=self.directory,
prefix="slurm_",
suffix=".script",
stem=str(uuid.uuid1().int),
)
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " --export=ALL")
runscript.append(self.__class__.SCRIPT_DIRECTIVE +
f" --job-name={self.name}")
if self.dependency:
cmd = f'--depend=afterok:{":".join(map(str, self.dependency))}'
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.queue:
cmd = f"-p {self.queue}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.nprocesses:
cmd = f"-n {self.nprocesses}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.directory:
cmd = f"--workdir={self.directory}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.runtime:
cmd = f"-t {self.runtime}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if self.extra:
cmd = " ".join(map(str, self.extra))
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
if len(self.script) > 1:
logf = runscript.path.replace(".script", ".log")
jobsf = runscript.path.replace(".script", ".jobs")
with open(jobsf, "w") as f_out:
f_out.write("\n".join(self.script))
cmd = f"--array=1-{len(self.script)}%{self.max_array_size}"
runscript.append(self.__class__.SCRIPT_DIRECTIVE + " " + cmd)
runscript.append(self.__class__.SCRIPT_DIRECTIVE + f" -o {logf}")
runscript.extend(self.get_array_bash_extension(jobsf, 0))
else:
runscript.append(self.__class__.SCRIPT_DIRECTIVE +
f" -o {self.log[0]}")
runscript.append(self.script[0])
return runscript