Descriptive programming

In short, a package can contain any formal or informal description, program code or model, and textual or pictorial statements (see Figure 7.2). 

On the other hand, expert systems are not necessarily developed in descriptive programming languages as long as they are able to present the knowledge in a descriptive manner. Expert system shells and descriptive languages are merely tools that allow — in some, but not all cases — development to be done more efficiently. 

This reduces the calculation at each step to solution of a set of linear equations. The program description and listing are given in Appendix H. 

To determine time dependent behaviours of the specimen up to 25 measurements in series with different time delays are possible. To prevent mistakes in application many help comments appear when inputs are necessary or differences between the calibration and the measurement are detected. All calibration conditions, a description for the specimen and results can be printed or saved by the hard disk. To reduce the input expenditure, the last configuration is made to current values when the program is stopped ore leave. 

Binsch [6] provided the standard way of calculating these lineshapes in the frequency domain, and implemented it in the program DNMR3 [7], Fonnally, it is the same as the matrix description given in section (B2.4.2.3). The calculation of the matrices L, R and K is more complex for a coupled spin system, but that should not interfere witii the understanding of how the method works. This work will be discussed later, but first the time-domain approach will be developed. 

Hays E F and Allen L C 1970 Mole. A system for quantum chemistry I. General description Int. J. Quantum Chem. S 3 715-25 Hehre W J, Lathan W A, Ditchfieid R, Newton M D and Popie J A 1971 Program No 236 (Bloomington, IN Quantum Chemistry Program Exchange)... 

This section describes briefly some of the basic concepts and methods of automatic 3D model builders. However, interested readers are referred to Chapter II, Section 7.1 in the Handbook, where a more detailed description of the approaches to automatic 3D structure generation and the developed program systems is given. 

The program system COBRA [118, 119] can be regarded as a rule- and data-based approach, but also applies the principles of fragment-based (or template-based) methods extensively (for a detailed description sec Chapter 11, Sections 7.1 and 7.2 in the Handbook). COBRA uses a library of predefined, optimized 3D molecular fragments which have been derived from crystal structures and foi ce-field calculations. Each fi agment contains some additional information on... 

A widely used 3D structure generator is CONCORD [131, 132] (for a more detailed description see Chapter II, Section 7.1 in the Handbook). CONCORD is also a rule- and data-based program system and uses a simplified force field for geometry optimization, CONCORD converts structures from 2D to 3D fairly fast... 

Dalby A, J G Nourse, W D Hounshell, A K I Gushurst, D L Grier, B A Leland and J Laufer 1991 Description of Several Chemical Structure File Formats Used by Computer Programs Developei at Molecular Design Limited, journal of Chemical Information and Computer Science 32 244-255. 

The SM1-SM3 methods model solvation in water with various degrees of sophistication. The SM4 method models solvation in alkane solvents. The SM5 method is generalized to model any solvent. The SM5.42R method is designed to work with HF, DFT or hybrid HF/DFT calculations, as well as with AMI or PM3. SM5.42R is implemented using a SCRF algorithm as described below. A description of the differences between these methods can be found in the manual accompanying the AMSOL program and in the reviews listed at the end of this chapter. Available Hamiltonians and solvents are summarized in Table 24.1. 

The TINKER documentation provides a description of the input, but not a tutorial. Documentation is available as html. Acrobat, or postscript. A set of example input files is provided. The researcher can expect to invest some time in learning to use this system of programs. Most of the executables seem to be fairly robust and as tolerant as possible of variations in the input format. When... 

Program documentation is available as postscript, text, or Web pages. None of these seemed to give a comprehensive description of the program functionality and controls. 

International MHD Programs. A number of countries are conducting programs in coal-fired MHD power generation. Detailed descriptions of these programs can be found in Reference 65. A summary is given in Table 6. 

Monitoring and Control. Detailed descriptions of methods used for handling and monitoring tritium at Savaimah River (76,77) and the European Tritium Handling Program (78) have been pubHshed. 

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