URL: <http://gna.org/bugs/?21520> Summary: Failure of the structure.write_pdb user function if too many models, hence atoms, are present. Project: relax Submitted by: bugman Submitted on: Mon 20 Jan 2014 04:11:38 PM GMT Category: None Severity: 3 - Normal Priority: 5 - Normal Status: None Privacy: Public Assigned to: bugman Originator Name: Originator Email: Open/Closed: Open Discussion Lock: Any Release: 3.1.3 Operating System: All systems _______________________________________________________ Details: If too many atoms are present, the MASTER record creation fails with the error about the MASTER record being too long. The message with the debugging flag turned on is: Traceback (most recent call last): File "/data/relax/branches/double_rotor/prompt/interpreter.py", line 341, in exec_script runpy.run_module(module, globals) File "/usr/lib64/python2.7/runpy.py", line 180, in run_module fname, loader, pkg_name) File "/usr/lib64/python2.7/runpy.py", line 72, in _run_code exec code in run_globals File "/data/relax/branches/double_rotor/test_suite/shared_data/frame_order/cam/double_rotor/generate_distribution.py", line 46, in <module> generate.run() File "../generate_base.py", line 77, in run self._create_distribution() File "../generate_base.py", line 229, in _create_distribution self.interpreter.structure.write_pdb('distribution.pdb', compress_type=2, force=True) File "/data/relax/branches/double_rotor/prompt/uf_objects.py", line 221, in __call__ self._backend(*new_args, **uf_kargs) File "/data/relax/branches/double_rotor/pipe_control/structure/main.py", line 1212, in write_pdb cdp.structure.write_pdb(file, model_num=model_num) File "/data/relax/branches/double_rotor/lib/structure/internal/object.py", line 2709, in write_pdb pdb_write.master(file, num_het=len(het_data_coll), num_coord=num_atom+num_hetatm, num_ter=num_ter, num_conect=num_conect) File "/data/relax/branches/double_rotor/lib/structure/pdb_write.py", line 1330, in master _record_validate(text) File "/data/relax/branches/double_rotor/lib/structure/pdb_write.py", line 85, in _record_validate raise RelaxError("The PDB record '%s' is too long." % record) RelaxError: RelaxError: The PDB record 'MASTER 0 0 2 0 0 0 0 0135000 1000 0 0 ' is too long. _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?21520> _______________________________________________ Message sent via/by Gna! http://gna.org/