Add and Retrieve Properties to DESRES Molecular System (.dms) Files

Usage

./add_properties.py <directory>  
./get_properties.py <directory>  

To use the properties class in your own python script: import properties

What is it?

properties.py is a python module that adds properties of a molecular system to a new table (properties) in .dms files. The class supports creating custom columns in the properties table. Our example script uses Temperature and Lambda. The method get_properties() retrieves all information from the properties table and returns it as a dictionary.

add_properties.py and get_properties.py are example scripts that use the properties class to build and retrieve information from the properties table.

Running the scripts

You can run add_properties.py and get_properties.py with the included sample directory, r1. add_properties.py uses regular expressions to get temperature and lambda values from output files and create a properties table with these values in the corresponding .dms files. get_properties.py retrieves the properties infromation from the .dms file and prints it to standard output.

To run:
./add_properties.py r1
./get_properties.py r1

For questions & more information:

[email protected]

Informational blog post