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locsmith / xcamshift

xcamshift - a port of the camshift chemical shift force-field for xplor-nih
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default force-field library path bad #64

Closed theokara closed 9 years ago

theokara commented 9 years ago

if the files directory containing the force-field isn't in the current directory in the folder data the force-field isn't found . The program crashes with 

Traceback (most recent call last):
  File "<string>", line 1, in <module>
  File "CalcMb2m.py", line 34, in <module>
    xcamshift =  Xcamshift(name = "csPot")
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/xcamshift.py", line 3367, in __init__
    Non_bonded_potential(self.ensembleSimulation()),
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/xcamshift.py", line 2104, in __init__
    self._add_component_factory(Non_bonded_remote_component_factory())
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/xcamshift.py", line 1776, in __init__
    self._residue_types = self._table_manager.get_residue_types_for_table(NON_BONDED)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/table_manager.py", line 136, in get_residue_types_for_table
    self._load_tables(table_type)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/table_manager.py", line 131, in _load_tables
    self._get_table(table_type, residue_type)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/table_manager.py", line 312, in _get_table
    self.load_tables_for_known_residues(table_type)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/table_manager.py", line 301, in load_tables_for_known_residues
    self._register_new_table(new_table, key)
  File "/home/bstk/programs/xcamshift/xcamshift/xcamshift/src/table_manager.py", line 188, in _register_new_table
    self.tables[key]= self.tables[table_type,BASE_TABLE]
KeyError: ('nb', 'base')