search

tomnewport / alchex

Phospholipid Biosynthetic Proteins Project
1 stars 0 forks source link

Alchex fails when loading .top file #31

Open tomnewport opened 7 years ago

tomnewport commented 7 years ago 
_get_xdg_config_dir())
 ⚗ 2016-09-13 12:41:33,009 INFO : Done importing
 ⚗ 2016-09-13 12:41:34,133 INFO : Config complete
 ⚗ 2016-09-13 12:41:34,429 INFO : Preparing to replace molecules...
Traceback (most recent call last):
  File "exchange1.py", line 31, in <module>
    "composition":{"POPC":85,"POPC":15}})
  File "/sansom/s40/stansfeld/Projects/TMEM16A/16B/MD/exchanges/alchex/replacement.py", line 417, in auto_replace
    self._replace(replaceable_entities)
  File "/sansom/s40/stansfeld/Projects/TMEM16A/16B/MD/exchanges/alchex/replacement.py", line 261, in _replace
    original_topology.from_file(self.simulations.resolve_path("/"+name+"/input.top"))
  File "/sansom/s40/stansfeld/Projects/TMEM16A/16B/MD/exchanges/alchex/gromacs_interface.py", line 473, in from_file
    elif table_columns is not None:
UnboundLocalError: local variable 'table_columns' referenced before assignment
tomnewport commented 7 years ago

Problem is caused by use of table_columns variable in https://github.com/tomnewport/alchex/blob/master/alchex/gromacs_interface.py#L473

tomnewport commented 7 years ago

May have been fixed by https://github.com/tomnewport/alchex/commit/44586bebd0423608ebecae61eabb095fac0602cf