pele is primarily designed to be used as a library, but there is an extensive GUI as well. The gui can be used to explore almost everything implemented in pele. An example workflow might be:
This module contains all the necessary components for running the gui.
|run_gui(system[, db, application])||The top level function that will launch the gui for a given system|
Simply initialize your system and pass it to run_gui:
from pele.systems import LJCluster from pele.gui import run_gui mysystem = LJCluster(13) run_gui(mysystem)
if you pass a database file name it will connect to an existing database or create a new one at that location:
If you have written your own system class and want to run it in the gui, there are a few additional member functions must be defined:
mysystem.draw(coords, index) mysystem.smooth_path(images)
Both of these are used for displaying your system in a 3D OpenGL renderer. See BaseSystem and existing derived classes like LJCluster and BLJCluster for more information and examples of how to implement these.