# Dane kontrolne obliczen
md_input.append('SEED=-3059743 PDBREF ONE_LETTER MD EXTCONF RESCALE_MODE=2')
ctl_data='nstep='+str(params['nstep'])+' ntwe='+str(params['ntwe'])
- ctl_data+=' ntwx='+str(params['ntwx'])+' dt='+str(params['dt'])+' damax='+str(params['damax'])+'lang=0 tbf'
+ ctl_data+=' ntwx='+str(params['ntwx'])+' dt='+str(params['dt'])+' damax='+str(params['damax'])+'lang=1 scal_fric=0.01'
md_input.append('{:<79}&'.format(ctl_data))
- md_input.append('tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512')
+ md_input.append('tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512 mdpdb')
# Paramatry pól siłowych
if params['force_field'] == 'GAB':
# Wagi pola GAB
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
desc.xml_description = xml
direct_map = ('env_variables', 'executable', 'arguments', 'note', 'grant', 'hosts', 'properties', 'queue', 'procs',
- 'wall_time', 'memory', 'memory_per_slot', 'modules', 'input', 'stage_in', 'native', 'persistent')
+ 'wall_time', 'modules', 'input', 'stage_in', 'native', 'persistent')
params = {}
for name in direct_map:
else:
params['postprocess_type'] = JobDescriptionForm.Process.CMD
params['postprocess_cmd'] = desc.postprocess
-
+ if desc.memory:
+ params['memory'] = int(desc.memory)
+ 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