软件包: python3-shelxfile (7-1)

read and write SHELXL syntax files (Python 3)

This is a full implementation of the SHELXL file syntax. Additionally it is able to edit SHELX properties using Python. The implementation is Python3-only and supports SHELXL after 2017.

Shelxfile always keeps the file order intact. Every SHELX instruction like DFIX or an atom is stored as an class object in the list Shelxfile._reslist. When writing the Shelxfile content to disk, it wites the _reslist content to disk.

Shelxfile tries to detect all possible syntax errors that SHELXL would not like either. If Shelxfile.DEBUG is True, more output about syntax and other errors are printed out. Otherwise, the parser is quiet except for really severe errors like a missing unit cell.

This package installs the library for Python 3.