The option to fix translation/sample only rotation is not working properly for cage docking. I tried to sample just rotation for a one-component cage with dock.py using --fixed_trans 0, where my input is an asu from a previously designed assembly in its docked location. However, I receive an error: TypeError: cannot pickle 'rpxdock.sampling.xform_hierarchy.RotHier_f4' object. If I run just rp.search.make_onecomp(bod, spec, hscore, search, sampler, **kw) instead of using pool.submit in dock.py, the error becomes RuntimeError: bad strides, strides not supported . It seems that there are no non-zero scoring docks after the lowest-resolution round of docking (iresl=0), and no results are being returned.
I have the same error when trying to use --fixed_trans for a two-component cage case, and I also get a bad strides error when trying to run the same input with --fixed_wiggle 0. I tested the same input with --fixed_rot 0 and --fixed_components 0, and both seem to work, so it appears to be an issue with sampling rotation.
The option to fix translation/sample only rotation is not working properly for cage docking. I tried to sample just rotation for a one-component cage with dock.py using
--fixed_trans 0, where my input is an asu from a previously designed assembly in its docked location. However, I receive an error:TypeError: cannot pickle 'rpxdock.sampling.xform_hierarchy.RotHier_f4' object. If I run justrp.search.make_onecomp(bod, spec, hscore, search, sampler, **kw)instead of using pool.submit in dock.py, the error becomesRuntimeError: bad strides, strides not supported. It seems that there are no non-zero scoring docks after the lowest-resolution round of docking (iresl=0), and no results are being returned.I have the same error when trying to use --fixed_trans for a two-component cage case, and I also get a bad strides error when trying to run the same input with
--fixed_wiggle 0. I tested the same input with--fixed_rot 0and--fixed_components 0, and both seem to work, so it appears to be an issue with sampling rotation.