Molecular Simulation Grid (MosGrid): A Science Gateway Tailored to the Molecular Simulation Community - Science Gateways for Distributed Computing Infrastructures - page 149

PortletAPI to perform the import, offering the user the opportunity to set a custom
and unique name. Each template typically contains a short description and a gure

of the workflow graph supporting the users in their selection. Each template con-
tains a list of desired input, which has to be completed before a workflow can be
submitted. Each entry of the template may contain a default value and refers to an
entry in a dictionary. Here the data type, numerical or literal restrictions, and
tooltips are set for each application. The possible combination of optional or
mandatory inputs can be huge. Molecular structures may require preprocessing and
selection of, e.g., a particular protein chain. When all required settings are made, a
consistency check is made, and the workflow may be submitted. Should one or
more settings be missing or invalid, the affected

field is highlighted.
The monitoring of workflows includes the obvious status checking, but also
abortion and deletion of workflows (see Fig. 11.3 for the molecular dynamics
portlet as example). Whereas the status of a workflow is communicated from the
executing UNICORE DCI through the UNICORE submitter and gUSE, the deletion
of workflows also triggers the removal of simulation data from the XtreemFS
storage. Furthermore, the monitoring tab offers basic browsing capabilities through
the user

'

s workflow, the corresponding jobs, and consequently individual files.

Plain-text documents, such as log files, can be directly displayed. Molecular

Fig. 11.3 Monitoring and visualization of molecules in the molecular dynamics portlet