ECSES – examining crystal structures using `e-science\': a demonstrator employing web and grid services to enhance user participation in crystallographic experiments

A. Event handling, coupled with an expanded workflow from Figure 1.

Ready to start Experiment [Time Scheduled]

GUI starts +VNC +Expt +Chat +Download [->Running]

Setup Running

Experiment Failed [Failure Handling]

(From Operator) Abort Sample

(From Operator) -Chat -Download

GUI starts +VNC +Expt

(From Operator) Abort Sample -Download -Chat

Setup Failed (Might try a new crystal)

GUI stops -VNC -Expt

(From Logger) Data collection starts -Chat

[Running]

Data collection

(From Logger) Data collection ends -Expt +Chat

Data Processing

GUI stops -VNC -Chat [-> Processing]

Experiment Finished [Success Handling]

B. Interplay between sample status and event reporting to the User.

C. User autorisation and status reporting in relation to the experiment running on the diffractometer (the running state is indicated by the area outlined in green) .

Authenticated users

(New) can send sample

Revoke users

Unpack, enter data, send confirmation (Added) can request status Schedule for tomorrow, notify user (Scheduled) can request status Sample prepared, notify user (Next) can request status

(Prev. expt finishes) Start new expt (launch control GUI), notify user (Running) (Running) (Setup running) can request status can monitor expt can modify parameters can download images

Setup completed

Abort

New crystal ready Discard unit cell

Discard crystal

(Data collection) can request status can monitor expt can download images

(Prep new crystal) can request status can conference? can monitor?

(Processing) can request status

Experiment finished Postprocess completed (HKL available)

HKL calculation failed

(Failed - referred) can request status

(Failed - no further action) can request status

Outsourced repeat experiment

Outsourced repeat experiment

(Succeeded) can request status can download HKL can calculate structure

Structure determined (structure data available)

(Structure available) can request status can download HKL can download structure can calculate properties