IMPROVED SOFTWARE AND METHODS FOR DATA COLLECTION

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目及 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 目标 在最近的更新建议中所述的目标是：我们将开发一个多功能的基于网络的作业系统，以允许异步的自动数据收集过程的非现场控制，我们将开发和传播我们所有的光束线系统的真正远程操作，我们将继续在国际合作中生产名为EDNA的软件，用于自主和智能的数据收集，将在我们的几台衍射仪上采用mini-kappa定向仪，以提供自动多通道数据收集，并提供完整的数据集和真正的冗余，并将努力扩展我们的EPICS系统的功能。 结果  向用户提供射束时间的方法：我们不断尝试推广新的、更灵活的方法来提供射束时间。除了快速访问、快速项目、Mail-in和常规的一般用户时间之外，被亲切地称为“Q”的异步、基于Web的作业发布系统也已在X29上就位并准备使用。这种访问模式的目标是希望能够发送晶体进行研究，但不希望访问数据收集或尝试远程获取数据的专有用户。 到目前为止，我们一直在为一个问题而烦恼，即我们可能无法在不危及我们的合同或他们的知识产权的情况下为工业晶体学家做科学工作。“Q”计划将是这些工人将在自动装载机盒（圆盘）中运送安装的晶体。我们的一名技术工人将监控Q系统中排队的请求，将在自动装载机中安装适当的磁带，并按下GO按钮。 当Q系统完成它的工作时，它会提醒用户。然后，用户可以选择检索她的结果，或者发出新的请求放入队列。 软件开发细节：DNA软件包经过了重组，现称为EDNA。EDNA原型于2008年8月发布，并于9月纳入CBASS。该程序已成为Mail-in工作的重要工具。John Skinner于10月参加了ESRF的EDNA开发人员研讨会。 “Q”是一种异步的远程访问方法，已经发展到我们可以为外部客户做好准备的程度。我们发现，自动化样品对准是可重复的，因此用户将能够通过查看先前收集的衍射图像来选择环或晶体的不同位置。我们已经开发了基于Web的接口的实验，以提供这种控制。 我们已经建立了一个基于Linux的EPICS IOC来控制我们的ADSC检测器。此IOC使用APS中编写的areaDetector模块。同样的模块也被用于控制一个新的高分辨率火线相机，用于晶体观察。 OceanOptics USB 4000分光光度计在我们的光谱设备中使用，已置于EPICS控制下，并与CBASS集成，以便在衍射实验期间收集吸收数据。通过EPICS提供分光光度计控制和读数服务，使我们能够通过多个EPICS客户端进行控制。使用供应商提供的原始SpectraSuite软件，我们仅限于从单个工作站进行控制。 PXDB有几个显著的改进，包括快速访问和PASS电流周期请求的合并，RapiData注册的合并，分光光度计的使用，以及非常灵活的光束线使用调度。 计划 软件开发：我们计划将欧米茄轴控制，快门控制和同步放在EPICS下。由于我们的探测器已经在EPICS控制之下，这将使我们能够完全通过EPICS控制数据收集，可能是通过使用状态符号程序。我们准备提供采用NX（无机器）客户端的完全远程操作。我们将为用户提供异步远程（“Q”）访问。将对CBASS和PXDB进行进一步改进，以支持包括使用分光光度计在内的衍射实验。我们将继续将EDNA的新功能整合到CBASS中，并与EDNA开发人员合作，完善和增强该软件。 意义  这个小组在过去几十年里蓬勃发展，在软件和灵活性方面都进行了坚决的创新，以满足实验者的需求。

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. 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  Methods to provide beam time to users: We try continually to promote new and more flexible ways to provide beam time. In addition to the Rapid access, the Quick project, Mail-in, and regular General User time, the asynchronous, web-based, job-queueing system affectionately known as "Q" is in place at X29 and ready to be used. This mode of access targets the Proprietary Users who would like to be able to send crystals for study, but would not like either to have to visit for the data collection, or to attempt to take data remotely. Until now we have been vexed with the problem that we may not do scientific work for industrial crystallographers without endangering our contracts or their intellectual property. The "Q" scheme will be that these workers would ship mounted crystals in automounter cassettes (pucks). One of our technical workers would monitor the requests queued up in the Q system, would install the appropriate cassettes in the automounter, and would push the GO button. When the Q system had finished its job, it would alert the user. The user then has the option to retrieve her results, or to issue new requests to be put into the queue. Details of software development: The DNA software package has undergone a restructuring and is now called EDNA. The EDNA prototype was released in August 2008 and was integrated into CBASS in September. The program has become an important tool for Mail-in work. John Skinner attended an EDNA developer's workshop at the ESRF in October. "Q", an asynchronous, remote-access method, has been developed to the point that we are ready for outside customers. We find that automated sample alignment is reproducible so that users will be able to select different positions of a loop or crystal on which to center by looking at previously collected diffraction images. We have developed web-based interfaces to the experiment to provide this control. We've built a Linux-based EPICS IOC to control our ADSC detectors. This IOC uses the areaDetector module written at the APS. The same module is also being used for control of a new high-resolution Firewire camera that is used for crystal viewing. The OceanOptics USB4000 spectrophotometer employed in our spectroscopy facility has been put under EPICS control and has been integrated with CBASS so that absorption data can be collected during diffraction experiments. Having the spectrophotometer control and readout served through EPICS has given us the ability to control it through multiple EPICS clients both in and out of the hutch. With the original SpectraSuite software supplied by the vendor, we were limited to control from a single workstation. There have been several notable improvements to PXDB, including the merging of Rapid Access and PASS Current Cycle requests, the incorporation of RapiData registrations, the inclusion of Spectrophotometer usage, and very flexible scheduling of beamline use. Plans Software development: We plan to put Omega axis control, and shutter control and synchronization under EPICS. Since our detectors are already under EPICS control, this will allow us to control data collection entirely through EPICS, possibly through the use of State Notation programs. We are prepared to offer full remote operation employing the NX (No-Machine) client. We will offer asynchronous remote ("Q") access to our users. Further improvements will be made to CBASS and PXDB to support diffraction experiments that include the use of the Spectrophotometer. We will continue to incorporate new features of EDNA into CBASS and work with the EDNA developers to refine and augment that software. Significance  This group has thriven over the decades by being resolutely innovative in both software and flexibility in providing for the needs of experimenters.