[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[modeller_usage] Problem with evaluate_model.py



Dear users,
I am trying to obtain the DOPE potential and the corresponding plot for my best model. I am using the evalute_model.py script from the web tutorial, but when I run it I get this error:

Traceback (most recent call last):
 File "evaluate_model.py", line 24, in ?
   normalize_profile=True, smoothing_window=15)
TypeError: assess_dope() got an unexpected keyword argument 'output'

Can somebody help me?.
Thanks a lot in advance.

I am using Modeller 8v0 and here is my scritp (my alignment file is called Ara.ali and the templates structures are located in ../templates/)

from modeller import *
from modeller.automodel import *    # Load the automodel class

log.verbose()    # request verbose output
env = environ()  # create a new MODELLER environment to build this model in
env.libs.topology.read(file='$(LIB)/top_heav.lib') # read topology
env.libs.parameters.read(file='$(LIB)/par.lib') # read parameters

# directories for input atom files
env.io.atom_files_directory = '../templates/'

# read model file
mdl = model(env)
mdl.read(file='Ara.B99990012.pdb')
aln = alignment(env)
code = "Ara"
# generate topology
aln.append_model(mdl, atom_files='Ara.B99990012.pdb', align_codes=code)
aln.append_model(mdl, atom_files='Ara.B99990012.pdb', align_codes=code+'-ini')
mdl.generate_topology(aln, sequence=code+'-ini')
mdl.transfer_xyz(aln)

mdl.assess_dope(output='ENERGY_PROFILE NO_REPORT', file='Ara.profile',
               normalize_profile=True, smoothing_window=15)