Class MDP

source code

     object --+        
              |        
           dict --+    
                  |    
        odict.odict --+
                      |
         object --+   |
                  |   |
utilities.FileUtils --+
                      |
                     MDP

Class that represents a Gromacs mdp run input file.

The MDP instance is an ordered dictionary.

  - *Parameter names* are keys in the dictionary.
  - *Comments* are sequentially numbered with keys Comment0001,
    Comment0002, ...
  - *Empty lines* are similarly preserved as Blank0001, ....

When writing, the dictionary is dumped in the recorded order to a
file. Inserting keys at a specific position is not possible.

Currently, comments after a parameter on the same line are
discarded. Leading and trailing spaces are always stripped.

.. SeeAlso:: For editing a mdp file one can also use
            :func:`gromacs.cbook.edit_mdp` (which works like a
            poor replacement for sed).

new empty dictionary