nexus: better guard for structure file and internal consistency #262
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Can one of the maintainers verify this patch? |
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Can one of the maintainers verify this patch? |
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ok to test |
| @@ -766,6 +766,26 @@ def __init__(self,axes=None,scale=1.,elem=None,pos=None,mag=None, | |||
| #end def __init__ | |||
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| def check_consistent(self,tol=1e-8,exit=True,message=False): | |||
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The 'message' flag doesn't seem necessary, and could be removed to simplify the function. The function can always return (consistent,msg). If the caller doesn't want the message, it can ignore it (a single underscore is a valid variable name, so it's often used to represent an unwanted return value, giving something like "consistent, _ = self.systemcheck_consistent(exit=False)"
Similarly for check_folded_system.
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This is true, but it can help the UI. The "message" part is only really relevant to a message reporting system; most of the time someone writing a nexus user script will use s.check_consistent(), or "if s.check_consistent(exit=False): ...". There are a few user facing functions elsewhere in nexus that allow variable output lists depending on user request.
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I see. I didn't realize this was a user-facing function, but that makes sense.
Add a better guard to alert the user against missing structure files (per prckent's comment on #219 ). Also put checks in place to ensure the internal consistency of physical system objects (checked when physical system is passed to a simulation). This prevents Nexus from running a simulation when the user has corrupted a physical system object.
Other changes: