Matrices printing output

In the last line the helper function print output (given below, but in the actual python script it needs to be defined before it is called) is called with the descriptor values and the final coverages. The variable theta is a (txc) matrix with the coverages c for each time step t. Usually, we are only interested in the last row, conveniently accessed by using —1 as index, but the time evolution is available as well for transient studies or verification that steady-state has been ... 

Finally an example of a 3 by 3 matrix with complex coefficients is shown in the listing on lines 28 through 31 with the complex eigenvalues shown in the printed output. The Complex number package is loaded into the code by the Polynomial package and no further action is needed for the routines to operate on eomplex numbers. 

The printed output, not shown here, also indicates that 3 to 4 Newton iterative cycles are required at each time point to solve the nonlinear set of PDE equations. The net result of all this is that the set of 2996 by 2996 matrix equations must be solved a total of over 500 times (or about 0.7 sec per solution). The PDE solutions of this and the previous chapter are some of flie longest running programs in this text. The reader is encouraged to re- execute the code in Listing 13.19 using the COE and SPM parameters and determine which approximate solution method is faster for this particular problem. 

This section displays positioning of the atoms in the molecule used by the program internally, in Cartesian coordinates. This orientation is chosen for maximum calculation efficiency, and corresponds to placing the center of nuclear charge for the molecule at the origin. Most molecular properties are reported with respect to the standard orientation. Note that this orientation usually does not correspond to the one used in the input molecule specification the latter is printed earlier in the output as the Z-matrix orientation. ... 

Various databases can also be output by the interpreter, e.g. lists of element and species names, text files for labeling printed and plotted output, and a symbolic reaction matrix. This information is distributed to individual ASCII files, from which they may be read by subsequent parts of the simulation package for use in the appropriate task. 

The first part of the output contains the principal component analysis of the correlation matrix discussed later in Section 3.5. In addition to the residuals, goodness-of-fit, parameter estimates and bounds, the Durbin-Wattson D statistics is also printed by the module. 

When the reaction mechanism is completely entered, ChLI has all the information needed to create a symbolic matrix to pass along to MLI, as well as a molecule and atom list for mass balance calculation, graphic or printed identification, etc. In particular, it can create a text-processor e.g. TROFF, T jX) representation for hard copy output and documentation. The reaction matrix is also available to other modules, in particular the display module, for the creation of flowcharts and other designs for the most effective presentation of results. 

Graphics output can also be sent to a printer or plotter. Most of the cheaper printers are dot matrix printers in which the print head has a series of vertically aligned pins which press through a ribbon onto the paper. In most cases, these pins can be individually manipulated to produce pixel-like raster-ed output. The newer laser printers can produce graphics output of a very high quality, but special software is necessary to define the complex laser path for an entire sheet of paper. 

If the overlap matrix is singular (the basis is redundant) a message is printed on ERROR-OUTPUT UNIT and control is returned to the operating system. 

Batch search output is printed off-line on a Versatec electrostatic dot matrix printer/plotter. It prints 100 dots per inch and uses 11 inch wide paper which is easily incorporated into reports. 

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