Software for

The 16-bit and 32-bit software for eddy current testing using PC measurement cards manufactured by SOFRATEST, France, is presented in this article. Microsoft Visual C/C++ Development System and Tools have been used. 

Therefore it is reasonable to prepare already the data acquisition for a three dimensional evaluation in cone-beam-technique by means of two-dimensional detectors. The system is already prepared to integrate a second detector- system for this purpose. An array of up to four flat panel detectors is foreseen. The detector- elements are based on amorphous silicon. Because of the high photon energy and the high dose rates special attention was necessary to protect the read-out electronics. Details of the detector arrangement and the software for reconstruction, visualisation and comparison between the CT results and CAD data are part of a separate paper during this conference [2]. 

Additionally the distance between the camera and inspection-surface has to be controlled. The software for flaw detection was developped in a way that enables the camera of measuring different areas of the parts with different sensitivities in a single step and to cover areas that not have to be inspected. 

For several years, the French Atomic Energy Commission (CEA) has developed modelling tools for ultrasonic NDT configurations. Implemented within the CIVA software for multiple technique NDT data acquisition and processing [1,2], these models are not only devoted to laboratory uses but also dedicated to ultrasonic operators without special training in simulation techniques. This approach has led us to develop approximate models carrying out the compromise between as accurate as possible quantitative predictions and simplicity, speed and intensive use in an industrial context. 

Development of the software for the acquisition process was divided into a number of areas ... 

Software for testing on circumferencial welds of cylindrical and curved surfaces from both sides of the weld... 

Software for testing of planar welds from both sides of the weld without changing the system calibration... 

Software for detection of flaws transverse to the weld (according to HP 5/3)... 

Software for the use of straight beam probes and T/R probes (bond testing, corrosion mapping, general flaw detection)... 

T. G. Mattson and G. R. Shanker, Portable molecular dynamics software for parallel computing , ACS Symposium Series 592, 133-50. 

Some aspects, such as the computer representation and manipulation of proteins and nucleic acids, could not be covered. Even the modeling of the interactions of small molecules with proteins, as dealt with in docking software or software for de novo design could not be included in the Textbook, although chapters in the Handbook do treat these subjects. 

This format was developed in our group and is used fruitfully in SONNIA, software for producing Kohonen Self Organizing Maps (KSOM) and Coimter-Propaga-tion (CPG) neural networks for chemical application [6]. This file format is ASCII-based, contains the entire information about patterns and usually comes with the extension "dat . 

To get an overview of the currently available software for molecular mechanics calculations with their strengths, weaknesses, and application areas... 

Further information about software for computer aided drug design (CADD) is available at the website http //www.netsci.org/Resources/Sojiware/Modeling/CADD/. 

Pisani C 1999. Software for the Quantum-mechanical Simulation of the Properties ot rr-.,sialliri Materials State of the Art and Prospects. THEOCHEM 463 125-137. 

Polynomial root finding, as in the previous section, has some technical pitfalls that one would like to avoid. It is easier to write reliable software for matrix diagonalization (QMOBAS, TMOBAS) than it is for polynomial root finding hence, diagonalization is the method of choice for Huckel calculations. 

Most chemists want to avoid the paper-and-pencil type of work that theoretical chemistry in its truest form entails. However, keep in mind that it is precisely for this kind of painstaking and exacting research that many Nobel prizes have been awarded. This book will focus almost exclusively on the knowledge needed to effectively use existing computer software for molecular modeling. 

Stmcture searching and display software are host-specific. The Softon Substmcture Search System (S4) was developed by the Beilstein Institute and Softon of Graefelfing Germany (50). It is a full stmcture and substmcture searching module. The S4 is used in-house by the Beilstein Institute and is operated by DIALOG. STN uses CAS ONLINE s messenger software for on-line stmcture searching of the Beilstein on-line database (51). 

Structure and Nomenclature Search System. This system links the collection of chemical databases found in the Chemical Information System (CIS), one of the first interactive systems for stmcture and substmcture searching. References from the separate files can be retrieved by SANSS using CAS Registry Numbers, and the database of stmctures may be searched for stmctures or substmctures. An adaptation of the SANSS software for substmcture searching has been incorporated in the Dmg Information System of the National Cancer Institute for its own use (54). 

TDS UMERICA. This is another source for numeric databases (58). This company provides different on-line databases and software for chemistry, engineering, and environmental data. A summary of its databases is contained ia Table 7. 

Mass Spectroscopy. A coUection of 125,000 spectra is maintained at Cornell University and is avaUable from John WUey Sons, Inc. (New York) on CD-ROM or magnetic tape. The spectra can be evaluated using a quaHty index algorithm (63,76). Software for use with the magnetic tape version to match unknowns is distributed by Cornell (77). The coUection contains aU avaUable spectral information, including isotopicaUy labeled derivatives, partial spectra, and multiple spectra of a single compound. 

Many developers of software for finite-element analysis (18) provide drafting of pipelines and associated flow analysis. These companies include Algor, McAuto, MacNeal-Schwindler, and ElowDesign. In software, in-house developed pipe fittings are modularized and isometric views of the piping systems with three-dimensional detailing are now commonplace. 

Figure 2 depicts the entire process of computer-aided engineering (CAE). A part of this process is the software for computer-aided engineering, which, as shown in Figure 1, consists of modeling systems, stand-alone programs, and Hbraries of utihties for engineering calculations. 

Heat Exchangers. Because a heat exchanger is a nearly universal item of process equipment, there is a wide variety of fast and capable software for such calculations. 

This approach attempts to permit the designer to evaluate and optimize alternatives quickly, using shortcut hand calculations. However, if it is to be adopted by practicing design engineers it must be complemented by software for at least the analysis, evaluation, and optimization stages. 

Form of Data. Databases can be classified in many ways. One method is by form of data representation, ie, data may be in the form of words, numbers, images, or sounds. The corresponding databases may then be considered to be word-oriented, number-oriented, image-oriented (video), or sound-oriented (audio). Data representation affects file stmctures and software for search and data retrieval. Thus the stmctures and search techniques vary considerably among these four basic classes. Table 1 gives databases as classified by form of data representation. 

The Prandtl mixing length concept is useful for shear flows parallel to walls, but is inadequate for more general three-dimensional flows. A more complicated semiempirical model commonly used in numerical computations, and found in most commercial software for computational fluid dynamics (CFD see the following subsection), is the A — model described by Launder and Spaulding (Lectures in Mathematical Models of Turbulence, Academic, London, 1972). In this model the eddy viscosity is assumed proportional to the ratio /cVe. 

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