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ALW Scientific Application Suite

DCRT Interface - Number 185, June 15, 1994, pages 7-10
Advanced Laboratory Workstations (ALWs) have been in production use since June, 1991, and the suite of available scientific applications has grown significantly. Most applications are available on all four supported workstation types (Sun SparcStation, HP9000/700 series, DEC 3100 and 500 series (Ultrix), and SGI systems) and to all registered users of ALW. They include image processing systems, math and statistical packages, molecular modeling and sequence analysis software.

Licensing

Before talking about ALW's scientific applications, a discussion of software licensing is needed. Most scientific applications available on ALW are licensed software products. This means that restrictions are placed on the software's use. The main restrictions are on the number of users who may use the software simultaneously or the machines the software may reside on. One type of license is the "site license" with the site typically being the NIH campus. A site license usually allows any user to use the software on any machine at the site. Due to the large number of potential users, site licenses can be very expensive if available at all. Another license type is the "single CPU license" which allows the software to run on a single machine. To accommodate systems such as ALW where many computers are on the desktop networked to file servers, the "floating license" allows a user of the software to check out a license when using the software. A license manager running on a server keeps track of the floating licenses which get "checked out" when the software is started by a user and "checked in" when the user is finished using the software. Floating licenses are attractive for ALW since the licenses "float" from machine to machine and there is no need to license each of the over 200 workstations or obtain an expensive site license. Floating licenses are bought based on the expected number of simultaneous users of the software and more licenses can be purchased if the number of users increases.

Unfortunately, we cannot dictate the type of license a vendor will offer for their software product. To further complicate matters, some software applications are not available for all four supported workstation types. Thus some applications will run locally on any of the four supported ALW workstation types, some on only one or two. Some applications are only available with single cpu licenses. In cases where an application is not available locally for a particular workstation, the software is run remotely on a centrally supported ALW workstation called an application server. When a user starts the application on their local workstation, the workstation contacts the application server and starts the application there sending the display back to the user's workstation. The result is transparent to the user as the application appears to be running locally. ALW strives to obtain software and licenses for all supported workstations. The number of applications which use remote application servers has decreased over the years as vendors have ported their software to more workstation types and have switched to using floating licenses.

Application Suite

Image Processing

ALW maintains four image processing applications: Analyze, AVS, Khoros and SAOimage. These four applications are quite different and compliment one another.

Analyze version 6.2 is ALW's most popular application. It is an interactive 3-D image display and analysis package for medical images developed at the Mayo Clinic. Analyze permits detailed investigation and evaluation of 3-D and 4-D biomedical images from CT, MRI, PET and other sources. The software includes integrated complimentary tools for fully interactive display, manipulation and measurement of multi-dimensional image data. Analyze has an intuitive graphical user interface which is easy to use with an on- line manual to assist the user. The large number of Analyze users at NIH attests to its popularity and ease of use. There is also a electronic mailing list (analyze@mayo.edu) for Analyze users to ask technical questions dealing with the use of Analyze. Users can be placed on this list by sending e-mail and requesting to be added to the mailing list.

Analyze is site licensed to NIH and runs on all four ALW workstation types. All users and machines which plan to run Analyze are required to register their user ID and machine hostID. To register either an ALW machine or user id, contact the UNIX hotline at 496-UNIX.

While Analyze is especially oriented toward medical applications, the AVS version 5.0 software was developed as a general purpose, easy to use image processing tool. AVS is a package of data visualization software tools that allows researchers to analyze and view their scientific data. AVS can be used for a wide variety of applications such as fluid dynamics, computer-aided engineering, molecular modeling, medical imaging and geophysics. An AVS user constructs a network of modules which controls the flow of module execution. Modules are combinations of the standard modules and user modules. Standard modules are those which come with AVS such as "field to mesh" which transforms a 2D scalar field to a surface in 3D space, or "generate axes" which generates 3D geometric axes. User modules are those developed by the user. A graphical interface allows connecting these modules in an intuitive fashion.

AVS currently has two floating licenses with three additional licenses being purchased. AVS runs locally on all four ALW workstation types.

Khoros version 1.0 is an integrated software development environment for information processing and visualization. Khoros components include a visual programming language, code generators for extending the visual language and adding new application packages to the system, an interactive user interface editor, an interactive image display package, an extensive library of image processing, numerical analysis, signal processing routines, and 2D/3D plotting packages. Khoros is available on all ALW supported workstations.

SAOimage version 1.06 is the Smithsonian Astrophysical Observatory image utility which is an interactive color or halftone image display program. Designed primarily for astronomical images, its tools can be applied to other images as well. It is a simple tool and not designed for heavy duty image processing and analysis but is adequate for simple manipulations and viewing.

SAOimage is available on Sun and SGI systems locally while DEC and HP workstations will automatically use the application server.

Mathematics

ALW provides four mathematics packages: Mathematica, MATLAB, MLAB and Macsyma.

Mathematica version 2.2 is a general system and computer language intended for mathematical and other applications. It can be used as a numerical and symbolic calculator, a visualization system for functions and data, a high level programming language, and a modeling and data analysis environment. Its computational functions can be divided into three categories; numerical, symbolic and graphical, which it handles in a unified way. Mathematica is available on all four ALW workstation types with seven floating licenses available.

MLAB is a mathematical modeling system originally developed at DCRT for the DEC-10 system. It has facilities for curve fitting, differential equation solving, linear algebra, statistics, and 2D and 3D graphics. Currently MLAB is only licensed with a single CPU license. All ALW machines will automatically run MLAB remotely on the application server.

MATLAB version 4.1 is an interactive program that can be used for general matrix mathematics as well as aid in the study of system theory, statistical analysis, spectral analysis, and signal analysis. MATLAB is able to perform operations with real or complex numbers and polynomial equations. MATLAB can also be used to graph x-y plots, bar graphs, histograms, polar coordinates and plots with semi-log scales or log10-log10 scales. In addition to these functions, this software can graph 3-D surface plots and create contour graphs. Included with MATLAB is the Signal Processing Toolbox which provides additional functions specialized to signal processing. Six floating licenses are available for MATLAB which runs on all four ALW workstation types.

Macsyma version 418.11 automates symbolic mathematics combining symbolic and numerical analysis into an automated approach to mathematical modeling. Some of the areas Macsyma can be applied are algebra, calculus, symbolic approximation methods, numerical analysis and graphics. Macsyma is currently available on Sun ALW workstations with all other workstation types running the software remotely on the application server.

Statistics

ALW offers four statistical packages: SAS, S-Plus, SPSS and XLispStat.

SAS is an integrated software system providing complete control over data access, management, analysis and presentation. SAS on ALW comes with INSIGHT, a module providing a highly integrated graphical user interface for data analysis. Other modules included in the ALW implementation of SAS are: CONNECT, STAT, IML, FSP and GRAPH. Ten floating licenses are available for SAS which runs locally on ALW Sun workstations. Other workstation types will run it remotely via the application server.

S-Plus is a statistical package based on the AT&T New S Language with enhancements such as a mouse-driven X-window based graphics, on-line help, and extended statistical functions. S-Plus will run locally on Sun and SGI workstations. On HP and DEC workstations, S-Plus will be automatically run remotely on the application server. Eight floating licenses are available.

SPSS is a comprehensive, integrated system for statistical data analysis. The Advanced Statistics option is included which allows high level statistical operations such as discriminant analysis, nonlinear and logistic regression analysis, and multivariate analysis of variance. Another included option is Tables, which allows presenting data in presentation quality tables and can tabulate multiple variables at once providing flexibility for displaying totals, percentages, and other statistics.

The SPSS license is a single CPU license. All ALW workstations will run the software remotely on the application server.

XLispStat version 2.1 is a statistical programming environment built on the XLISP programming language developed by David Betz. It is an experimental system developed at the University of Minnesota's School of Statistics. It has not been as extensively tested as commercial programs such as S-Plus and SAS and should not be used for casual statistics. On-line documentation is available.

XLispStat will run locally on Sun workstations. All other workstations will automatically run this software remotely on the application server.

Molecular Modeling

Quanta is comprised of a variety of applications that construct, model, and analyze molecular structures. This comprehensive set of tools accommodates all classes of molecular and macromolecular systems, including the particular requirements of small organic structures, proteins and peptides, polymeric systems, and crystals. Quanta provides you with a choice of using one of its applications to construct the desired molecular structure, or working with an existing structure which was created by an application external to Quanta. Once a structure is displayed, you are provided with full control to study and refine the structure for modeling purposes. The modeled structure is further refined and analyzed based on energy calculations obtained through Quanta's local or remote access to CHARMm. Quanta only runs on SGI workstations with eight floating licenses available.

Sequence Analysis

The BIMAS section of the Distributed Systems Branch supports sequence analysis software on ALW Sun workstations. Available genomic sequence analysis packages are GCG version 7.3 and the Genetic Data Environment (GDE) version 2.2a, which includes the following sequence analysis functions: ClustalV; MFOLD; Blast; FastA; Assemble Contigs; Lsadt; Count; Treetool and Readseq. Genetic mapping tools and utilities are CRI-MAP version 2.4, Quickmap version 1.0, and Sigma version 2.2. Linkage analysis tools include Linkage version 5.1, Fastlink and APM. The primer selection tool is Primer. Sequence Similarity and DB search tools available are Fasta, Local BLAST, Network BLAST and BLAST Output Browser. Sequence database access tools are GDB Interface and Network Entrez. Sequence analysis tools include XGrail and Signal Scan version 3.3.

Future

ALW is an evolving system with change coming from available new technologies, new softwares and new demands from our users. We envision strengthening the current strong offering of scientific applications by installing new molecular modeling applications in the future and continuing to upgrade our existing suite of applications to maintain the most recent versions available. At the same time we will continue to track the latest workstation technologies available to ensure that appropriate workstations are included under ALW support.

ALW also makes available office automation applications such as Lotus 1-2-3, WordPerfect, FrameMaker, Asterix, Microsoft Excel and Word, as well as emulators for DOS, Windows and MacIntosh environments. For more information on these applications or more general ALW questions, please call the UNIX hotline at 496-UNIX.