A program for analysing SHRINK output and presenting it in a convenient way, suitable for further usage in a least-squares analysis software. Analogues are unknown. Written in Python.
Copyright (C) 2004-2007 Alexander Zakharov
"Q2SHRINK 1.0.2 (Python source)"
The SHREx program consists of a single Python script which should be executable provided that your system has a Python interpreter installed (most Linux distributions have it installed by default) and available from /usr/bin/python location. Just put it into a directory where other executable files are located (for example, $HOME/bin/ or /usr/local/bin/).
The Windows version of SHREx includes shrex.exe (executable file) and pythonXX.dll (Python DLL file, where XX is the Python version). Place them into a folder from which shrex.exe can be runned using "shrex" command in the command line.
Execute the following command for the command line:
In the example shown above atom 1 will be presented as 2 in the output, 2 as 3, and 3 as 5.
SHREx provides lists of the first and second approximation amplitudes and corrections.
KCED-style list of distances is intended for use in KCED least-squares analysis program.
First public release.