shelx
parse_shelx_file(filename)
Read a SHELX formatted .res file. Parameters
filename: str path to the shelx .res file to read
Returns
dict dictionary of parsed shelx data
Source code in chmpy/fmt/shelx.py
parse_shelx_file_content(file_content)
Read a SHELX formatted crystal structure from a string Parameters
file_content: str text contents of the SHELX .res file to read
Returns
dict dictionary of parsed shelx data
Source code in chmpy/fmt/shelx.py
to_res_contents(shelx_data)
Parameters
shelx_data: dict dictionary of data to write into a SHELX .res format
Returns
str the string encoded contents of this shelx_data