IMPROVED SOFTWARE AND METHODS FOR DATA COLLECTION

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Improved software and methods for data collection  Robinson, Skinner, H¿roux, Schneider, Soares, Sweet, Orville Objectives The objectives stated in the recent renewal proposal are these: We will develop a versatile web-based job-queueing system to allow asynchronous off-site control of the automated data-collection process, we'll develop and disseminate true remote operation of all of our beamline systems, we will continue in the international collaboration to produce the software named EDNA for autonomous and intelligent data collection, will incorporate the mini-kappa orienters on several of our diffractometers to provide automatic multi-pass data collection with complete data sets and true redundancy, and will work to extend the capabilities of our EPICS systems. Results  We continue to push as much control as possible into EPICS. All of our ADSC detectors were put under EPICS control in 2009. This was done with a linux-based IOC that uses Mark Rivers's "areaDetector" module. A similar approach was used for our new firewire digital video cameras. John Skinner gave a presentation at the EPICS collaboration meeting in Vancouver where this work was presented together with early spectroscopy control efforts. We have integrated all of the Absorption Spectroscopy controls at X26C with CBASS. The Ocean Optics USB4000 spectrophotometer is controlled through an EPICS IOC. Correlated optical absorption spectroscopy is routinely collected before, during, and after x-ray diffraction data collection. Instant feedback is provided to show spectroscopic perturbations induced by x-ray dose. The entire family of spectra is documented and available to the user in several formats through the beamline's experiment tracking database system, PXDB. We are also integrating Raman spectroscopy with two excitation lasers (785nm and 532nm) into the beamline controls. We implemented "Grid Scan" to assist users in finding small crystals through diffraction screening. We expect to integrated this into "Q," our asynchronous, remote-access method. We enhanced "Q" further by providing users with a way to download their data directly from the PXDB sweep reports. PXDB now provides a mechanism to allow pucks to be "checked in" to the queuing system. The underlying code of CBASS was rewritten substantially at the end of 2009. Beamline control is now based on an object-oriented foundation using Python classes. The communications between the CBASS GUI client and CBASS server is now based on an EPICS soft IOC. These modifications have streamlined the code significantly and provide easier/faster implementations of new CBASS additions and modifications. The task-management system, Trac, has been implemented and adopted to assist in job management. We plan to extend our use of Trac to include the development and maintenance of a "Wiki" style website. Plans  We will continue to respond to opportunities and make firm contacts with NSLS-II software workers. We will help the new SAXS beamline at X9 in creating software to drive their user program. Significance  This group has thrived over the decades by being resolutely innovative in both software and flexibility in providing for the needs of experimenters.