schrodinger.test.stu.outcomes.compareDesmondSystems module¶
script used to compare two desmond systems
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class
schrodinger.test.stu.outcomes.compareDesmondSystems.
System
(fileName)[source]¶ Bases:
dict
A very basic class to hold cms data. Inherits the dict class to do most of the heavy lifting.
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__contains__
(key, /)¶ True if the dictionary has the specified key, else False.
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__len__
()¶ Return len(self).
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clear
() → None. Remove all items from D.¶
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copy
() → a shallow copy of D¶
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fromkeys
(value=None, /)¶ Create a new dictionary with keys from iterable and values set to value.
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get
(key, default=None, /)¶ Return the value for key if key is in the dictionary, else default.
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items
() → a set-like object providing a view on D’s items¶
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keys
() → a set-like object providing a view on D’s keys¶
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pop
(k[, d]) → v, remove specified key and return the corresponding value.¶ If key is not found, d is returned if given, otherwise KeyError is raised
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popitem
()¶ Remove and return a (key, value) pair as a 2-tuple.
Pairs are returned in LIFO (last-in, first-out) order. Raises KeyError if the dict is empty.
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setdefault
(key, default=None, /)¶ Insert key with a value of default if key is not in the dictionary.
Return the value for key if key is in the dictionary, else default.
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update
([E, ]**F) → None. Update D from dict/iterable E and F.¶ If E is present and has a .keys() method, then does: for k in E: D[k] = E[k] If E is present and lacks a .keys() method, then does: for k, v in E: D[k] = v In either case, this is followed by: for k in F: D[k] = F[k]
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values
() → an object providing a view on D’s values¶
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schrodinger.test.stu.outcomes.compareDesmondSystems.
compareDesmondSystems
(filename1, filename2, log=None)[source]¶ Function used to compare two desmond systems. Takes as arguments the file names of the two systems and an optional argument -log=loglocation. If the log file location is provided, differences are saved to file. Otherwise, they are printed to screen