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dynamomd / DynamO

An event-driven particle simulator and visualisation code. Please see the website below for more information.
http://DynamOMD.com
GNU General Public License v3.0
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Make detection of the ensemble automatic #10

Closed toastedcrumpets closed 11 years ago

toastedcrumpets commented 11 years ago

Currently, the configuration file must specify the Ensemble of the simulation.

This is awkward when adding or removing thermostats or changing boundary conditions as it is possible to overlook changing the ensemble as well. The Ensemble should be automatically deduced from the setup.

The Ensemble is only used for replica exchange dynamics, as well as in some output plugins (e.g., the thermal conductivity) to test that they're valid for the current ensemble.

toastedcrumpets commented 11 years ago

Added in the following commit:

0c9d6892f76e06f181c318a36207269d43dafd33