mdciao.sites.x2site¶
-
mdciao.sites.
x2site
(site, fmt='AAresSeq')¶ Return a site dictionary from a dict or an ascii file
- Parameters
site (str or dict) – Path to the ascii file. If the file isn’t a json file, or doesn’t contain the ‘name’-field, the filename itself will be used as ‘name’ in the output If a dict is passed, it’s checked that the dictionary has the needed keys to function as a site. See
mdciao.sites
for more info on how sites are defined.fmt (str, default is "AAresSeq") – The expected format in case of reading a file. Only used when reading a file.
- Returns
site –
- Keys are:
pairs
n_pairs
name
site[“pairs”] is itself a dictionary valued with a list of pairs, e.g [“L394”,”K270”] or [[10,20],[300-4]]], depending on the type input
- Return type
dict