COMPUTING FOR CHALLENGING SAMPLES

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 计算研究和开发的重点是与具有挑战性的大分子结晶学案例相关的计算需求，包括小的和弱衍射的晶体、辐射敏感的晶体和大的单胞。有问题的晶体还需要特殊的数据收集策略和具有易于重新配置的光学特性的光束线。在本报告所述期间，计算核心的优先事项主要是提高我们的光束线的生产率和方便用户的操作。我们致力于继续开发控制台光束线控制系统；我们致力于使许多控制功能更加用户友好和简单。第二，我们在处理最佳数据收集策略和数据处理自动化的新软件的实施和改进方面取得了很大进展。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. The computational research and development is focused on the computational needs associated with challenging cases of macromolecular crystallography, including small and weakly diffracting crystals, radiation sensitive crystals and large unit cells. Problematic crystals also require special data collection strategies and the beamline with readily reconfigurable optical characteristics. During the current reporting period the priorities in the computational core were mostly given to the increase of the productivity of our beamlines and the ease of user's operations. We were committed to continuation of the development of the CONSOLE beamline control system; a lot of efforts were dedicated to make many control functions more user's friendly and simple. Second, we made a lot of progress in the implementation and improvements of new software to deal with the optimal data collection strategy and automation of data processing.