{"action":"opened","issue":{"url":"https://api.github.com/repos/rigdenlab/SIMBAD/issues/95","repository_url":"https://api.github.com/repos/rigdenlab/SIMBAD","labels_url":"https://api.github.com/repos/rigdenlab/SIMBAD/issues/95/labels{/name}","comments_url":"https://api.github.com/repos/rigdenlab/SIMBAD/issues/95/comments","events_url":"https://api.github.com/repos/rigdenlab/SIMBAD/issues/95/events","html_url":"https://github.com/rigdenlab/SIMBAD/issues/95","id":382637355,"node_id":"MDU6SXNzdWUzODI2MzczNTU=","number":95,"title":"Molecular weight error","user":{"login":"hlasimpk","id":15216542,"node_id":"MDQ6VXNlcjE1MjE2NTQy","avatar_url":"https://avatars1.githubusercontent.com/u/15216542?v=4","gravatar_id":"","url":"https://api.github.com/users/hlasimpk","html_url":"https://github.com/hlasimpk","followers_url":"https://api.github.com/users/hlasimpk/followers","following_url":"https://api.github.com/users/hlasimpk/following{/other_user}","gists_url":"https://api.github.com/users/hlasimpk/gists{/gist_id}","starred_url":"https://api.github.com/users/hlasimpk/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/hlasimpk/subscriptions","organizations_url":"https://api.github.com/users/hlasimpk/orgs","repos_url":"https://api.github.com/users/hlasimpk/repos","events_url":"https://api.github.com/users/hlasimpk/events{/privacy}","received_events_url":"https://api.github.com/users/hlasimpk/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":0,"created_at":"2018-11-20T12:17:20Z","updated_at":"2018-11-20T12:17:20Z","closed_at":null,"author_association":"CONTRIBUTOR","body":"## General Information\r\n\r\n<!-- Can be obtained by running: ``python -c \"import simbad; print(simbad.__version__)\"`` -->\r\n- SIMBAD version: 0.1.10\r\n- Python version: ccp4-python\r\n- Environment (if applicable): <ADD HERE>\r\n<!-- Such as CCP4, Anaconda, CCP-EM, etc. -->\r\n\r\n## Example\r\n\r\nA minimal example to reproduce the error:\r\n```\r\nsimbad-morda -morda_db <path> <mtz>\r\n\r\nVery difficult to trace back error because it only occurs sometimes. Got the error submitted from a user and Eugene also got the error, although I've not been able to recreate the error. \r\n```\r\n\r\n## Traceback\r\n\r\nThe Python traceback\r\n```\r\nSIMBAD EXITING AT...\r\nTraceback (most recent call last):\r\n  File \"/home/tom/bin/destination/ccp4-7.0/lib/py2/simbad/command_line/simbad_morda.py\", line 92, in <module>\r\n    main()\r\n  File \"/home/tom/bin/destination/ccp4-7.0/lib/py2/simbad/command_line/simbad_morda.py\", line 66, in main\r\n    solution_found = simbad.command_line._simbad_morda_search(args)\r\n  File \"/home/tom/bin/destination/ccp4-7.0/lib/py2/simbad/command_line/__init__.py\", line 358, in _simbad_morda_search\r\n    chunk_size=args.chunk_size)\r\n  File \"/home/tom/bin/destination/ccp4-7.0/lib/py2/simbad/rotsearch/amore_search.py\", line 146, in run\r\n    solvent_content = sol_calc.calculate_from_struct(pdb_struct)\r\n  File \"/home/tom/bin/destination/ccp4-7.0/lib/py2/simbad/util/matthews_coef.py\", line 34, in calculate_from_struct\r\n    return self._calculate(struct.molecular_weight)\r\n  File \"/home/tom/bin/destination/ccp4-7.0/lib/py2/simbad/util/matthews_coef.py\", line 37, in _calculate\r\n    return self.dens_calc.solvent_fraction(mw, 0.74) * 100\r\n  File \"/home/tom/bin/destination/ccp4-7.0/lib/py2/site-packages/cctbx_project/mmtbx/scaling/matthews.py\", line 56, in solvent_fraction\r\n    rho_spec = rho_spec)\r\n  File \"/home/tom/bin/destination/ccp4-7.0/lib/py2/site-packages/cctbx_project/mmtbx/scaling/matthews.py\", line 51, in macromolecule_fraction\r\n    return rho_spec / ( 0.602 * self.vm( weight = weight ) )\r\n  File \"/home/tom/bin/destination/ccp4-7.0/lib/py2/site-packages/cctbx_project/mmtbx/scaling/matthews.py\", line 47, in vm\r\n    raise ValueError, \"Incorrect weight\"\r\nValueError: Incorrect weight\r\n```\r\n"}}
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