You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Hello, I'm trying to run the reduce2 CLI with the flags approach=add, add_flip_movers=True, but for some systems I keep getting: ValueError: Unit cell parameter is zero or negative. Here are two examples of systems I am trying to process with reduce2: 8j3c, 4rsy
Here is the full traceback:
File "/home/fgoerlich/miniconda3/envs/docking/lib/python3.11/site-packages/mmtbx/command_line/reduce2.py", line 6, in <module> <br>
run_program(reduce2.Program) <br>
File "/home/fgoerlich/miniconda3/envs/docking/lib/python3.11/site-packages/iotbx/cli_parser.py", line 946, in run_program <br>
task.run() <br>
File "/home/fgoerlich/miniconda3/envs/docking/lib/python3.11/site-packages/mmtbx/programs/reduce2.py", line 1191, in run <br>
self.model = shift_and_box_model(model=self.model, shift_model=False) <br>
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ <br>
File "/home/fgoerlich/miniconda3/envs/docking/lib/python3.11/site-packages/cctbx/maptbx/box.py", line 1338, in shift_and_box_model <br>
crystal_symmetry = crystal.symmetry((a, b, c, 90, 90, 90), 1) <br>
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ <br>
File "/home/fgoerlich/miniconda3/envs/docking/lib/python3.11/site-packages/cctbx/crystal/__init__.py", line 70, in __init__ <br>
unit_cell = uctbx.unit_cell(unit_cell) <br>
^^^^^^^^^^^^^^^^^^^^^^^^^^ <br>
File "/home/fgoerlich/miniconda3/envs/docking/lib/python3.11/site-packages/cctbx/uctbx/__init__.py", line 46, in __init__ <br>
ext.unit_cell.__init__(self, <br>
ValueError: Unit cell parameter is zero or negative.
The text was updated successfully, but these errors were encountered:
Hello, I'm trying to run the reduce2 CLI with the flags
approach=add
,add_flip_movers=True
, but for some systems I keep getting:ValueError: Unit cell parameter is zero or negative.
Here are two examples of systems I am trying to process with reduce2:8j3c
,4rsy
Here is the full traceback:
The text was updated successfully, but these errors were encountered: