if params['watch_output']:
desc.set_watch_output(params['watch_output'], params['watch_output_pattern'])
+ przemytnik = params['env_variables']
+ if params['force_field']:
+ przemytnik.append([u'UNRESPORTAL_FORCEFIELD',params['force_field']])
+ if params['sequence']:
+ przemytnik.append([u'UNRESPORTAL_SEQUENCE',params['sequence']])
+ if params['pdb_file']:
+ przemytnik.append([u'UNRESPORTAL_PDBFILE',params['pdb_file']])
+ if params['nstep']:
+ przemytnik.append([u'UNRESPORTAL_NSTEP',params['nstep']])
+ if params['ntwe']:
+ przemytnik.append([u'UNRESPORTAL_NTWE',params['ntwe']])
+ if params['ntwx']:
+ przemytnik.append([u'UNRESPORTAL_NTWX',params['ntwx']])
+ if params['dt']:
+ przemytnik.append([u'UNRESPORTAL_DT',params['dt']])
+ if params['damax']:
+ przemytnik.append([u'UNRESPORTAL_DAMAX',params['damax']])
+ setattr(desc, 'env_variables', przemytnik)
# TODO monitoring
return desc
if desc.memory_per_slot:
params['memory_per_slot'] = int(desc.memory_per_slot)
+ for item in desc.env_variables:
+ 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