Auxiliary programs

CHAOS is a program for the computer-assisted design of organic synthesis. CHAOSBASE is an auxiliary program, which makes it possible to create retrosynthetic reactions data bases that can then be used by the CHAOS program. 

Here is an auxiliary program for this task. It computes the solution curve y w) from an initial guess of the solution to the BVP and evaluates q using MATLAB s definite integral evaluator quad once the BVP has been solved successfully. 

H, it was necessary, in the KBr-amylose study, to include absorption corrections. We decided to check the values for cylindrical samples currently available (25). An auxiliary program ABSORCALC was written for this purpose. ABSORCALC sets up a grid of... 

The fuUy relativistic Dirac-Slater atomic code, DIRAC, is one of the auxiliary programs distributed with the ADF code. 

Related and Auxiliary Programs If this program supersedes or is an extension of an earlier program, this is noted here. Programs used in conjunction with this program, especially those coupled through use of external data files should be mentioned. 

Bak et al. have presented a historical recollection on the development of the software package SIMPSON (SIMulation Package for SOlid-state Nmr), ° covering a brief description of the underlying ideas and events leading to creation of SIMPSON and numerous auxiliary programs as well as comments on its impact on the development and application of solid-state NMR in research laboratories world-wide. 

The par file begins with control variables for the present calculation, such as the choice of optimizer for an energy minimization, the temperature and pressure for an MC simulation, cutoff distances for the potential functions, and choices for distribution functions. Short descriptions are given on alternate lines and are mostly self-explanatory. An auxiliary program, parg38, is provided to create the par file for a new problem it asks the user a series of questions about the calculation, and outputs the appropriate par file. Otherwise, an old par file can be copied and edited for a new job. The bottom part of the par file contains the OPLS nonbonded and torsional parameters, as provided with the program, and/or additional user-supplied parameters. 

Vacuum pump capacity is conventionally based on the total cycle and expressed as mVh-m" (cfi7i/ft ) of filter area measured at pump inlet conditions. Thus, the gas volumes per unit area passing during each dry period in the cycle are totaled and divided by the cycle time to arrive at the design air rate. Since air rate measurements in the test program are based on pressure drop across the cake and filter medium only, allowance must be made For additional expansion due to pressure drop within the filter and auxiliary piping system in arriving at vacuum pump inlet conditions. 

The programs were written for a main frame computer using card input. To make the set of codes easier to use, I wrote auxiliary codes to organize the procedures and permit the user to provide input in comma-delimited format. This organizes the deck input and assures proper column placement of the data. 

Boilers having outages of longer than 30 days generally are subjected to dry lay-up programs on both the waterside and the fireside. Idle boilers and auxiliaries may be stored either open-and-dry or closed-and-dry. In both programs, the objective is to keep all waterside components completely dry. 

As the twentieth century came to a close, the job market for computational chemists had recovered from the 1992-1994 debacle. In fact, demand for computational chemists leaped to new highs each year in the second half of the 1990s [135]. Most of the new jobs were in industry, and most of these industrial jobs were at pharmaceutical or biopharmaceutical companies. As we noted at the beginning of this chapter, in 1960 there were essentially no computational chemists in industry. But 40 years later, perhaps well over half of all computational chemists were working in pharmaceutical laboratories. The outlook for computational chemistry is therefore very much linked to the health of the pharmaceutical industry itself. Forces that adversely affect pharmaceutical companies will have a negative effect on the scientists who work there as well as at auxiliary companies such as software vendors that develop programs and databases for use in drug discovery and development. 

Our ability to make these distinctions rests on the fact that we know the direction that the branching generation imposes on the updating of the variables. If we were not solving the problem in such a way that all the variables are explicitly determined by the branching, then these distinctions would not be so clear. For example, if some variable values were the result of solving an auxiliary linear program that involved these constraints, we could not classify the variables this way. 

The fuel eell is a nineteenth eentuiy invention in the twentieth eentury it heeame the heart of an eleetroehemical power plant and power souree, whieh is now in a stage of advaneed technology development. Its first and only applieation since the early 1960s, has been as an auxiliary power souree for spaee flights by the National Aeronautics and Space Administration (NASA). During the past decade, development for terrestrial (eivihan and defense) applieations has led to its commercialization and research on utilization in a variety of applications. Programs in the United States, Japan, Europe, and some other eoimtries are focused on the development of fuel cell power plant/power sources for (1) base-load,... 

An adaptive control system can automatically modify its behaviour according to the changes in the system dynamics and disturbances. They are applied especially to systems with non-linear and unsteady characteristics. There are a number of actual adaptive control systems. Programmed or scheduled adaptive control uses an auxiliary measured variable to identify different process phases for which the control parameters can be either programmed or scheduled. The "best" values of these parameters for each process state must be known a priori. Sometimes adaptive controllers are used to optimise two or more process outputs, by measuring the outputs and fitting the data with empirical functions. 

Oven program Initial temperature Initial hold time Ramp rate Final temperature Final hold time Detector Temperature Auxiliary gas Hydrogen Air... 

Fig. 5.17 A four-electrode potentiostatic circuit (voltage clamp). and R2 are reference electrodes with Luggin capillaries (arrows) attached as close as possible to the membrane or ITIES (dashed line), B, and B2 are auxiliary electrodes, P and P2 potentio-stats, G programmed voltage generator and Z recorder... 

If the program continues and additional reductions are desired, more expensive and more complex projects begin to emerge (Phase II). These are often associated with equipment modifications, process modifications and process control and may include the addition or adaptation of auxiliary equipment for simple source treatment, possibly for recycle. This phase usually has little immediate ROI, and more inclusive approaches to assessing the economics of the operation (estimating costs for waste handling, long-term liability, risk) are needed to justify the continued pollution-prevention operation. 

The data reduction program can be driven interactively from the console terminal or in batch mode from a command file created by the customizing function on the auxiliary functions menu. 

Determination of the column calibration is greatly facilitated by special computer programs (on the Auxiliary Functions Menu). 

At the present time the only online facility that we provide for analyzing the data is the display function, which provides graphical outputs tailored to the data in the diffraction data files. The user specifies the run number for the data he wishes to plot. The display program then loads the header from the appropriate data file and determines what kind of plot to display. The user can dump the resulting plot to the printer to provide a record of his experiment. The "revise file" function can be used to create auxiliary files for plotting selected features of the data. 

The interpretation becomes complicated if several reactions take place simultaneously. Since the measured current gives only the sum of the rate of all charge-transfer reactions, the elucidation of the reaction mechanism and the measurement of several rate constants becomes an art. A number of tricks can be used, such as complicated potential or current programs, auxiliary electrodes, etc., which work for special cases. 

Integration is started with known values of the dependent variables at one value of the independent variable, except when the "shooting method" is needed. Auxiliary algebraic equations can be entered to the program along with the differential equations and the boundary conditions. 

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