6 from django.core.paginator import Paginator
7 from django.utils.formats import date_format
8 from django.utils.timezone import localtime
10 from pyqcg.utils import Credential
11 from pyqcg.description import JobDescription
13 from filex.ftp import FTPOperation
14 from qcg import constants
16 from django.utils import encoding
18 def get_attributes(obj, attrs):
19 return {name: getattr(obj, name) for name in attrs if getattr(obj, name) is not None}
22 def username_from_dn(dn):
23 _, username = dn.rsplit('=', 1)
28 def try_parse_int(s, default=None, base=10):
31 except (TypeError, ValueError):
35 def paginator_context(request, objects, per_page=constants.PER_PAGE):
36 paginator = Paginator(objects, per_page)
38 page_num = try_parse_int(request.GET.get('page'), 1)
39 if not (1 <= page_num <= paginator.num_pages):
42 pages_range = range(max(2, min(page_num - 2, paginator.num_pages - 4)),
43 min(max(page_num + 2, 5), paginator.num_pages) + 1)
45 return {'page': paginator.page(page_num), 'num_pages': paginator.num_pages, 'pages_range': pages_range}
48 def localtime_str(datetime):
49 return date_format(localtime(datetime), 'DATETIME_FORMAT')
52 def random_id(size=8, chars=string.ascii_uppercase + string.digits):
53 return ''.join(random.choice(chars) for _ in range(size))
56 def chunks(seq, size):
57 return (seq[pos:pos + size] for pos in xrange(0, len(seq), size))
59 def generate_md_inputfile(params):
61 # Opis pliku wyjsciowego
62 opis=params['note'][:80]
63 md_input.append(encoding.smart_str(opis, encoding='ascii', errors='ignore'))
64 # Dane kontrolne obliczen
65 md_input.append('SEED=-3059743 PDBREF ONE_LETTER MD EXTCONF RESCALE_MODE=2')
66 ctl_data='nstep='+str(params['nstep'])+' ntwe='+str(params['ntwe'])
67 ctl_data+=' ntwx='+str(params['ntwx'])+' dt='+str(params['dt'])+' damax='+str(params['damax'])+'lang=0 tbf'
68 md_input.append('{:<79}&'.format(ctl_data))
69 md_input.append('tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512')
70 # Paramatry pól siłowych
71 if params['force_field'] == 'GAB':
73 md_input.append('WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &')
74 md_input.append('WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &')
75 md_input.append('WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &')
76 md_input.append('WVDWPP=0.11371 WHPB=1.00000 &')
77 md_input.append('CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0')
80 md_input.append('WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &')
81 md_input.append('WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &')
82 md_input.append('WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &')
83 md_input.append('WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 &')
84 md_input.append('CUTOFF=7.00000 WCORR4=0.00000')
86 md_input.append(params['pdb_file'].split('/')[-1])
87 # Sekwencja aminokwasów
88 md_input.append(len(params['sequence']))
89 seq_str=params['sequence']
91 md_input.append(seq_str[:80])
99 def to_job_desc(params, proxy):
101 desc = JobDescription(Credential(proxy))
103 direct_map = ('env_variables', 'executable', 'arguments', 'note', 'grant', 'hosts', 'properties', 'queue', 'procs',
104 'wall_time', 'memory', 'memory_per_slot', 'modules', 'input', 'stage_in', 'native', 'notify',
105 'preprocess', 'postprocess', 'persistent')
107 for name in direct_map:
109 setattr(desc, name, params[name])
111 if params['application']:
112 desc.set_application(*params['application'])
113 desc.stage_in += [params['master_file']]
114 desc.arguments.insert(0, os.path.basename(params['master_file']))
116 ftp = FTPOperation(proxy)
118 ftp.mkdir(constants.QCG_DATA_URL, parents=True)
119 url = os.path.join(constants.QCG_DATA_URL, 'script.{}.sh'.format(random_id()))
122 for chunk in chunks(params['script'], 4096):
123 ftp.stream.put(chunk)
127 desc.executable = url
129 desc.set_nodes(*params['nodes'])
130 if params['reservation']:
131 desc.set_reservation(params['reservation'])
132 if params['watch_output']:
133 desc.set_watch_output(params['watch_output'], params['watch_output_pattern'])
140 def to_form_data(xml):
141 # prevent circular import errors
142 from forms import JobDescriptionForm
145 desc = JobDescription()
146 desc.xml_description = xml
148 direct_map = ('env_variables', 'executable', 'arguments', 'note', 'grant', 'hosts', 'properties', 'queue', 'procs',
149 'wall_time', 'memory', 'memory_per_slot', 'modules', 'input', 'stage_in', 'native', 'persistent')
152 for name in direct_map:
153 attr = getattr(desc, name)
154 if isinstance(attr, bool) or attr:
157 if desc.application is not None:
158 app_name, app_ver = desc.application
159 params['application'] = app_name if app_ver is None else app_name + '/' + app_name
160 stage_in = params['stage_in']
161 params['stage_in'], params['master_file'] = stage_in[:-1], stage_in[-1]
162 params['arguments'] = params['arguments'][1:]
163 if desc.nodes is not None:
164 params['nodes'] = ':'.join(map(str, desc.nodes))
165 if desc.reservation is not None:
166 res_id, res_type = desc.reservation
167 params['reservation'] = res_id
168 if desc.notify is not None:
169 params['notify_type'], params['notify_address'] = desc.notify.split(':')
170 if desc.watch_output is not None:
171 watch_output, params['watch_output_pattern'] = desc.watch_output
172 params['watch_output_type'], params['watch_output_address'] = watch_output.split(':')
173 if desc.preprocess is not None:
174 if desc.preprocess.startswith('gsiftp://'):
175 params['preprocess_type'] = JobDescriptionForm.Process.SCRIPT
176 params['preprocess_script'] = desc.preprocess
178 params['preprocess_type'] = JobDescriptionForm.Process.CMD
179 params['preprocess_cmd'] = desc.preprocess
180 if desc.postprocess is not None:
181 if desc.postprocess.startswith('gsiftp://'):
182 params['postprocess_type'] = JobDescriptionForm.Process.SCRIPT
183 params['postprocess_script'] = desc.postprocess
185 params['postprocess_type'] = JobDescriptionForm.Process.CMD
186 params['postprocess_cmd'] = desc.postprocess