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Published on: January 5, 2017
SGXPro: a parallel workflow engine enabling optimization of program performance and automation of structure
Zheng Qing Fu1, John Rose, Bi Cheng Wang
1Southeast Collaboratory for Structural Genomics, Department of Biochemistry and Molecular Biology, The University Of Georgia, Athens, GA 30602, USA. fuzq@uga.edu
Abstract:
SGXPro consists of four components. (i) A parallel workflow engine that was designed to automatically manage communication between the different processes and build systematic searches of algorithm/program/parameter space to generate the best possible result for a given data set. This is performed by offering the user a palette of programs and techniques commonly used in X-ray structure determination in an environment that lets the user choose programs in a mix-and-match manner, without worrying about inter-program communication and file formats, during the structure-determination process. The current SGXPro program palette includes 3DSCALE, SHELXD, ISAS, SOLVE/RESOLVE, DM, SOLOMON, DMMULTI, BLAST, AMoRe, EPMR, XTALVIEW, ARP/wARP and MAID. (ii) A client/server architecture that allows the user to utilize the best computing facility available. (iii) Plug-in-and-play design, which allows easily integration of new programs into the system. (iv) User-friendly interface.
