Printing output

MINIMUM PRINTED OUTPUT 6 - MAXIMUM PRINTED OUTPUT ITERATION L MIT... 

Print- output to any printer full contents of a data file, query results, graphs. 

Due to its modularity, the software comes in many parts (shown in Fig. 9). The Chemkin package is composed of four important pieces the Interpreter, the Thermodynamic Data Base, the Linking File, and the Gas-Phase Subroutine Library. The Interpreter is a program that first reads the user s symbolic description of the reaction mechanism. It then extracts thermodynamic information for the species involved from the Thermodynamic Data Base. The user may add to or modify the information in the data base by input to the Interpreter. In addition to printed output, the Interpreter writes a Linking File, which contains all the pertinent information on the elements, species, and reactions in the mechanism. 

PRINT OUTPUT PAGE HEADER. if n = 1 or newpage = 1 then do ... 

Note the very important MISSING option in the PROC REPORT. This ensures that all of your data actually appear in the printed output. Without the MISSING option, PROC REPORT drops any observation with a missing GROUP, ORDER, or ACROSS variable. The NOWINDOWS option is used because this program is designed to run in batch mode and we do not want to run PROC REPORT interactively. 

To make it possible to work with the relative simplicity of a linear problem, we often modify the mathematical description of the physical process so that it fits the available method of solution. Many persons employing computer codes for optimization do not fully appreciate the relation between the original problem and the problem being solved the computer shows its neatly printed output with an authority that the reader feels unwilling, or unable, to question. 

Table 5,7 gives the program, the initial conditions, and the printed output results for a step change in feed composition from 0.50 to 0.55 at time equal zero. 

Although the software used was not a full-featured factor analysis program, portions of the printed output are useful in studying the spectral data set. Table VI shows some information obtainable from PCR models (large data set) with 5, 10 and 13 factors. In this case, the "factors" are principal components derived entirely from the sample data set. PLS factors are not interpretable in the same manner. 

For a problem involving surface chemistry, the next step is to execute the Surface Chemkin Interpreter, which reads the user s symbolic description of the surface-reaction mechanism. Required thermodynamic data can come from the same Thermodynamic Database used by Chemkin or from a separate Thermodynamic Database compiled for surface species. Both Interpreters provide the capability to add to or override the data in the database by user input in the reaction description. The Surface Chemkin Interpreter extracts all needed information about gas-phase species from the Chemkin Linking File. (Thus the Chemkin Interpreter must be executed before the Surface Chemkin Interpreter.) Like the Chemkin Interpreter, the Surface Chemkin Interpreter also provides a printed output and a Linking File. Again, the Surface Linking File is read by an initialization subroutine in the Surface Subroutine Library that makes the surface-reaction mechanism information available to all other subroutines in the Library. 

The form of the printed output varies from a simple paper tape with retention times and areas (perhaps followed by calculated concentrations) up through a fairly complete report which adds a sample designation, peak compound names, and so on. The results shown on a 2-inch paper tape are adequate for laboratory use, but may require transcription to a final report and typing by a secretary. These steps introduce the possibility of clerical... 

Besides the calculation of average molecular weights, several other means of characterizing the distribution were produced. These include tables of percentile fractions vs. molecular weights, standard deviation, skewness, and kurtosis. The data for the tables were obtained on punched cards as well as printed output. The punched cards were used as input to a CAL COMP plotter to obtain a curve as shown in Figure 3. This plot is normalized with respect to area. No corrections were made for axial dispersion. 

The printed output for ROSA is three pages. The format is the same as the output screen. 

Figure 10.19 A portion of the printed output of Koch ROPRO design program.

From the printed output, several important parameters can be obtained as follows. 

When using workflow media, care needs to be taken to allow for the fact that colors that are displayed on a computer screen may actually look different if printed out on different printers this can at times give a false confidence regarding the acceptability of the material, which might differ again in the final printed output. 

Note that when a semicolon is put at the end of input, Mathematica does not print output. The effect of ionic strength on the activity coefficient of an ion is very sensitive to the charge number. At 298.15 K and 0.25 M ionic strength, the activity coefficients of ions with 1, 2, 3, and 4 charges are given by... 

The final section of this chapter covered two major concepts the interfaces used to connect printers to PCs and the consumable supplies used in them. You learned about parallel, serial, and network interfaces and how they are used and how printer supplies can affect print output quality. 

Perform time step integration Perform the asymptotic analysis Store C t) coefficients END looj) on A END loop on t END loop on J Calculate final (juantitics Print outputs... 

Printed outputs Cartesian Coordinates of Atoms Molecular Orbital Energies and Eigenfunctions Mulliken Population Analysis Atom Occupancies and Charges Vibrational Frequencies and Intensities Raman Active, yes/no Zero Point Energy Enthalpy Entropy Gibbs Free Energy, Cy. 

Computers available to most computational chemists in the earliest days were large, central systems (mainframes) where users collected to read-in sets of punch cards and recover some printed output. A small revolution, which we can rightfully dub a mini revolution got its start in the early-to-mid 1970 s with the entrepreneurial development of small computing machines called minicomputers, along with low-volume, inexpensive card readers, printers, simple terminals, and disk systems. 

Enter NITER (Max No. Iterations), IPRINT ( 1 to print Output vector), EPSMRQ 40 0 0.0... 

For chemical reaction literature, chemists use the SYNLIB database from Distributed Chemical Graphics. SYNLIB is a well-documented, user-friendly system, designed for end user browsing. Figure 6 shows sample SYNLIB printed output, two records to the page. For chemical supplier information, the Fine Chemicals Directory from Fraser Williams (Scientific Systems) Ltd. is available through MACCS, as is an internally developed database of chemicals available in our Chemical Stockroom. 

The options have already been mentioned whereby information may be transferred to magnetic tape or punched card, normally for use in recommencing calculations. The printed output gives a complete edited output of all the input data, an edit of all the collisions at each stage, and a final edit on completion of the calculations. The final edit contains information on all the different nuclear interactions which have occurred and region crossings for every type. The quantities M, and R are also printed and their standard deviations. 

Each process unit described in Section 9 should refer to the page number in the appendix on which the design calculations appear or are described. Note that the latter calculations are usually printed neatly, and when done by computer, the printed output is carefully annotated. In addition, the description for each process unit should refer to a corresponding specification sheet, discussed below, which is assembled with the other specification sheets in Section 10. Finally, the descriptions should refer to the installed and operating costs for the process unit in cost summaries, discussed below. 

As shown below, the List of Equipment and Bulk Material by Area portion of the report is displayed when the Equipment List is accessed. This provides the Purchased (Equipment Setting) and Installed Direct Costs (i.e.. Total Material and Manpower Cost or Total Direct Materials and Labor Cost) for each piece of equipment, e.g., the reboiler as shown next. Note that the right-hand window below is displayed using a 7-point font. This is achieved by pressing the Select Font button on the toolbar. Furthermore, portions of the complete printed output are provided in Appendix HI of these notes. 

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