schrodinger.infra.mmim module¶
Wrapper classes and functions for dealing with the MMIM library, which is used to read & write Impact and QSite input files.
See MMIMDict documentation for more details.
Copyright Schrodinger, LLC. All rights reserved.
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schrodinger.infra.mmim.
convert_string
(key, value)¶ Given a key (as integer or string) and a value (string), try to convert the value to the proper type for this keyword. Return converted value. Will raise a KeyError if the wrong key value is specified.
NOTE: Used by glide.py
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class
schrodinger.infra.mmim.
MMIMArgList
(handle, key, converter=None, getter=None, setter=None, get_len=None, set_len=None)¶ Bases:
schrodinger.infra.mmkv.MMKVArgList
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__init__
(handle, key, converter=None, getter=None, setter=None, get_len=None, set_len=None)¶ Create an instance from the MMKV/MMIM handle and key (int or string).
Takes functions to get and set indexed values, and a function to determine the length. If these are not provided, they are looked up based on the key provided.
get_len and set_len methods should be defined for array types only.
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__len__
()¶
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append
(value)¶ Append a new value to the current MMKV arglist.
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value (str, int, bool, or float depending on the MMKV arglist type) – The new value to append.
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setSize
(size)¶ Set the size of the MMKV argument list.
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class
schrodinger.infra.mmim.
MMIMDict
(handle)¶ Bases:
collections.abc.MutableMapping
A class for setting and getting MMIM keyword values. Given an MMIM handle, create an instance as follows:
mydict = MMIMDict(mmim_handle)
Then set any keywords:
mydict[<keywordname>] = <value>
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__init__
(handle)¶ Create an instance from the given MMIM handle.
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keys
() → a set-like object providing a view on D’s keys¶
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__len__
()¶
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__contains__
(key)¶
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clear
() → None. Remove all items from D.¶
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get
(k[, d]) → D[k] if k in D, else d. d defaults to None.¶
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items
() → a set-like object providing a view on D’s items¶
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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
() → (k, v), remove and return some (key, value) pair¶ as a 2-tuple; but raise KeyError if D is empty.
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setdefault
(k[, d]) → D.get(k,d), also set D[k]=d if k not in D¶
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update
([E, ]**F) → None. Update D from mapping/iterable E and F.¶ If E present and has a .keys() method, does: for k in E: D[k] = E[k] If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v In either case, this is followed by: for k, v in F.items(): D[k] = v
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values
() → an object providing a view on D’s values¶
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