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A cyberenvironment for crystallography and materials science and an integrated user interface to the Crystallography Open Database and Predicted Crystallography Open Database
Author(s) -
Fennick Jacob R.,
Keith J. Brandon,
Leonard Robert H.,
Truong Thanh N.,
Lewis James P.
Publication year - 2008
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889808000381
Subject(s) - computer science , database , interface (matter) , the internet , visualization , user interface , online database , crystallography , computational science , world wide web , data mining , chemistry , programming language , operating system , bubble , maximum bubble pressure method
With the advent and subsequent evolution of the Internet the ways in which computational crystallographic research is conducted have dramatically changed. Consequently, secure, robust and efficient means of accessing remote data and computational resources have become a necessity. At present scientists in computational crystallography access remote data and resources via separate technologies, namely SSH and Web services. Computational Science and Engineering Online (CSE‐Online) combines these two methods into a single seamless environment while simultaneously addressing issues such as stability with regard to Internet interruption. Presently CSE‐Online contains several applications which are useful to crystallographers; however, continued development of new tools is necessary. Toward this end a Java application capable of running in CSE‐Online, namely the Crystallography Open Database User Interface ( CODUI ), has been developed, which allows users to search for crystal structures stored in the Crystallography Open Database and Predicted Crystallography Open Database, to export structural data for visualization, or to input structural data in other CSE‐Online applications.