General-purpose program

A general purpose program has been developed for the analysis of NMR spectra of polymers. A database contains the peak assignments, stereosequence names for homopolymers or monomer sequence names for copolymers, and intensities are analyzed automatically in terms of Bernoullian or Markov statistical propagation models. A calculated spectrum is compared with the experimental spectrum until optimized probabilities, for addition of the next polymer unit, that are associated with the statistical model are produced. 

It is a general-purpose program that is carefully parameterized for a wide variety of molecular types. 

I have been burnt by too many black boxes, declares Acton in his 1990 preface.1 There are at least two reasons for our shared sentiment. First, many commercial software vendors, such as NAG and Harwell, have developed general-purpose programs that are, for the most part, easy to use but not always up-to-date with the latest minimization developments. Thus, successful new minimization approaches are often out of reach for nonspecialist mathematicians, let alone scientists in related application fields. Second, application tailoring of algorithms is often very difficult with ready-made software. Such modifications may be crucial in many applications. 

Ligbuilder LUDI A general purpose program for structure-based drug design Fragment-based, combinatorial search... 

Between the input and output stages of a macro, the user has complete control over what to do with the captured data. Because VBA is an extension of BASIC, the programmer does not need to know how to write code for specialized applications, such as a fast Fourier transform, ora matrix inversion, but instead can incorporate well-documented general-purpose programs such as those of the Numerical Recipes. Note that these are freely usable only for private use copyright must be obtained for their commerical use. 

M. Taylor, et al.. The Raw Microprocessor A Computational Fabric for Software Circuits and General-Purpose Programs. IEEE Micro, March 2002, pp. 25 - 35. 

The two-phase integrated finite difference flow code TOUGH2 was selected to perform the hydro-logical calculations for this I BEX analysis. TOUGH2 is a general-purpose program for the simulation of multi-dimensional, multiphase fluid flow in porous and fractured media. Fluid advec-tion is calculated by a multiphase extension of Darcy s law, and diffusion is included. Local thermodynamic equilibrium is assumed in all... 

The Fibonacci method is of paramount theoretical, practical, and educational importance but is rarely used in its original form in a general-purpose program. 

The criterion represented by equations (7.11) and (7.12) should be avoided in a general purpose program when the f functions are unbalanced and have significantly different orders of magnitude. In such cases, the equations with lower orders of magnitude play no part in the merit function. 

B. Pavlakovic, MJ.S. Lowe and P. Cawley, DISPERSE a general purpose program for... 

Though used in some semiempirical applications by Paldus and Cizek [11] and one ab initio study [12] (see later), the CCD equations were not implemented into general purpose programs until 1978 by me and Purvis [5] and Pople et al. [13]. This general implementation included allowing for the open-shell case subject to an unrestricted Hartree-Fock reference function. 

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