QCG.start()
desc = JobDescription()
+
direct_map = ('env_variables', 'executable', 'arguments', 'note', 'grant', 'hosts', 'properties', 'queue', 'procs',
'wall_time', 'memory', 'memory_per_slot', 'modules', 'input', 'stage_in', 'native', 'notify',
'preprocess', 'postprocess', 'persistent')
if params[name]:
setattr(desc, name, params[name])
+
if params['application']:
desc.set_application(*params['application'])
desc.stage_in += [params['master_file']]
if params['watch_output']:
desc.set_watch_output(params['watch_output'], params['watch_output_pattern'])
+ przemytnik = []
+ kontrabanda =( (u'UNRESPORTAL_FORCEFIELD', 'force_field'), (u'UNRESPORTAL_SEQUENCE', 'sequence'),
+ (u'UNRESPORTAL_PDBFILE','pdb_file'), (u'UNRESPORTAL_NSTEP','nstep'),
+ (u'UNRESPORTAL_NTWE', 'ntwe'), (u'UNRESPORTAL_NTWX','ntwx'),
+ (u'UNRESPORTAL_DT', 'dt'), (u'UNRESPORTAL_DAMAX', 'damax'))
+
+ upvar=False
+ for p in params['env_variables']:
+ for k in kontrabanda:
+ if p[0]==k[0]:
+ upvar=True
+ break
+ if not upvar:
+ przemytnik.append(p)
+ else:
+ upvar=False
+
+ for k in kontrabanda:
+ if params[k[1]]:
+ przemytnik.append( [ k[0], params[k[1]] ] )
+
+ setattr(desc, 'env_variables', przemytnik)
+
# TODO monitoring
return desc
if desc.memory_per_slot:
params['memory_per_slot'] = int(desc.memory_per_slot)
+ kontrabanda =( (u'UNRESPORTAL_FORCEFIELD', 'force_field'), (u'UNRESPORTAL_SEQUENCE', 'sequence'),
+ (u'UNRESPORTAL_PDBFILE','pdb_file'), (u'UNRESPORTAL_NSTEP','nstep'),
+ (u'UNRESPORTAL_NTWE', 'ntwe'), (u'UNRESPORTAL_NTWX','ntwx'),
+ (u'UNRESPORTAL_DT', 'dt'), (u'UNRESPORTAL_DAMAX', 'damax'))
+
+ for item in desc.env_variables:
+ for k in kontrabanda:
+ if item[0] == k[0]:
+ params[k[1]] = item[1]
+ break
+ '''
+ if item[0] == u'UNRESPORTAL_FORCEFIELD':
+ params['force_field'] = item[1]
+ if item[0] == u'UNRESPORTAL_SEQUENCE':
+ params['sequence'] = item[1]
+ if item[0] == u'UNRESPORTAL_PDBFILE':
+ params['pdb_file'] = item[1]
+ if item[0] == u'UNRESPORTAL_NSTEP':
+ params['nstep'] = item[1]
+ if item[0] == u'UNRESPORTAL_NTWE':
+ params['ntwe'] = item[1]
+ if item[0] == u'UNRESPORTAL_NTWX':
+ params['ntwx'] = item[1]
+ if item[0] == u'UNRESPORTAL_DT':
+ params['dt'] = item[1]
+ if item[0] == u'UNRESPORTAL_DAMAX':
+ params['damax'] = item[1]
+ '''
return params