[modeller_usage] Multiple instance reading the same restraint file

[Ajasja Ljubetič <>]

Dear all,

I'm manually parallelizing homology modelling (using the excellent pydoit). 

However, sometimes I get an error of the type

Traceback (most recent call last):
  File "d:\data\modeller\cocopod\cocopod/make_homology_model.py", line 138, in <module>
    a.make()
  File "c:\bin\Modeller\modlib\modeller\automodel\automodel.py", line 116, in make
    self.rd_restraints()
  File "c:\bin\Modeller\modlib\modeller\automodel\automodel.py", line 204, in rd_restraints
    self.restraints.append(file=self.csrfile)
  File "c:\bin\Modeller\modlib\modeller\restraints.py", line 77, in append
    return _modeller.mod_restraints_read(self.__mdl.modpt, fh.file_pointer)
TypeError: dstr_token_E> Could not read an integer at position -1 in input R    3   1

I'm guessing this happens as one instance of modeller reads an incomplete *.rsr file another instance is writing. (The error does not happen if I run the modelling sequentially, and happens at a random interval otherwise).

My question is: can I rename the *.rsr and  *.ini and *.sch files that automodel is using, so that each instance will have a unique ID?

Thanks & best,

Ajasja Ljubetič

PS: Currently I'm using automodel with some additional alpha restraints

a = AlphaModel(env,
              alnfile=args.alnfile,
              knowns=knowns,
              sequence=sequence,
              inifile=args.initial_model,
              assess_methods=[assess.DOPE, assess.GA341, assess.normalized_dope])

a.max_var_iterations = int(args.max_var_iterations)
a.md_level = md_opt_dict[args.md_level]

a.repeat_optimization = int(args.repeat)
a.initial_malign3d = True

a.starting_model = int(args.start_index)
a.ending_model = int(args.end_index)