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.
- 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
- class schrodinger.infra.mmim.MMIMArgList(handle, key, converter=None, getter=None, setter=None, get_len=None, set_len=None)¶
Bases:
MMKVArgList- __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.
- class schrodinger.infra.mmim.MMIMDict(handle=None)¶
Bases:
MutableMappingA 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>
The object can also be used as a context manager, in which case the handle is optional. One will be created if needed, and deleted on exit:
with MMIMDict() as mydict: mydict[<keywordname>] = <value> mm.mmim_method(mydict.handle, ...)
- __init__(handle=None)¶
Create an instance from the given MMIM handle. If none supplied, a new handle will be created when the context is entered.
- keys() a set-like object providing a view on D's keys¶
- __len__()¶
- 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