FILE command

GETFILE is started with the File Transfer command in both ID WIN-NMR and 2D WIN-NMR. For a transfer using FTP - the most common transfer protocol - the local and remote FTP must first be set up using the items in the FTP pull-down menu. After defining the file to be copied, a number of additional parameters must be set such as the type of data, the format (UXNMR/XWINNMR or WIN-NMR) to be used for the stored data and the destination directory. When all the appropriate parameters have been set, the transfer is initialised with the Get NMR-Files. .. command. 

The loading of a configuration file (cfg files) is done using the Load from file... command in the File pull-down menu. In the Check its this operation is described by the short hand notation File Experiment setup Load from file. A left-hand mouse button click on the command field opens a standard Windows file list box. In this file list box it is possible to select a specific cfg file either directly from the keyboard or by using the mouse it is also possible to change the directory and/or disk drive if necessary. 

The preview can be saved as Windows metafile using the FilelSave File command. 

Load the configuration fiie stanih.cfg using the File I Experiment Setup I Load from file... command and replace the spin system either by the file examl.ham previously created in Check it 4.1.1.2 or the file examip.ham delivered with the program. Load the puise program ppexamS.seq and start the simuiation by the command Go I Run Experiment. In ID WIN-NMR process the FID using zero filiing of Sl(r+i) = 32k and an exponential window function with a LB vaiue of 1 Hz. The spectrum should be identical to the one displayed in Check it 4.1.1.2. 

The configuration file commands Load from file... and Save to file... are called from the File I Experiment setup pull-down menu. As shown on the right hand side of Fig. 4.16, configuration file are simple ASCII text file containing the file names of the spin system, pulse program and, if required, experiment parameter lists such as a delay list etc. Additional experiment and processing parameters are saved in the later sections of the configuration file. 

Load the configuration file ch4216a.cfg using the File I Experiment Setup I Load from file... command and in the Options I NMR-SIM settings... 

You can load a file into the OPUS user interface (see Fig. 2.8) by using the Load File command from the File menu or by clicking on the icon cf located in the upper left icon bar. In this manner you open the Load Spectrum dialog box shown in Fig. 3.2. The icons in the upper line of this box have the following meaning ... 

OPUS offers a powerful tool, the Find OPUS Files command, in order to perform search runs on the spectra stored on your hard disk. Find OPUS Files searches a database for text strings defined by the user. Before you can use the Find OPUS Files command for the first time, you have to build this database. 

This is done with the Scan OPUS Files command... 

After selecting the numerical data file LBnnnn, choose the menu entry File command (Fig. 3.4) and select from flie dialog box (Fig. 3.20) the XML Fil ELDATA or XML Flle/SELF format. 

The FILE command, abbreviated FIL, is used to access a database, e.g. 

One significant characteristic of the program is the Command Line. Hereby, the visualization of the molecules is directed in the viewer with commands from a script language. The scripts, such as loop or batch files, can be saved, lutp //openrasmoi.org... 

You can obtain detailed results of ealeulation s by using Start I ig on th e File ni en u. The amount of calcu lational results is con trolled by the Qnan tn111PrintLcvel. The QnantuinPriiitLcvel can be changed In the CTIEM.IXI file before you run IlyperCheni or by a script command after you are running IlyperChem. For more detailsofthe log file and information saved in the log file, see the IlyperC hem Reference in an ual. 

Select the Sctup/Coinpile Parameters command to recompile the set of txt files or files into a par file, a binary description of all the parameters of a given parameter set. 

We shall find the equation that best fits the points in columns 1 and 3 of Table 1-3 with TableCurve. On opening TableCurve, one is presented with a blank desktop with several commands at the top. The command to enter data is not Enter but Edit. Two formats are available, the TableCurve editor and the ASCII editor. The TableCurve format is probably a little simpler than the ASCII format, but they are both fairly self-evident and either should yield a data file resembling the data... 

Certainly not. Input File 10-1 was written using the DOS editor and saved on a 3.5" floppy disk. You can write your input files at home on a laptop if you like, and then run them when your GAUSSIAN is not otherwise in use. Use. g jf (gaussian job file) as your file extension. If your editor gives the. txt extension or some such, use the rename command in DOS. If you run your file directly from the a drive, the output will be stored... 

The calculation setup screens list a good selection of the options that are most widely used. However, it is not a complete list. The user also chooses which queue to use on the remote machine and can set queue resource limits. All of this is turned into a script with queue commands and the job input file. The user can edit this script manually before it is run. Once the job is submitted, the inputs are transferred to the server machine, the job is run and the results can be sent back to the local machine. The server can be configured to work with an NQS queue system. The system administrator and users have a reasonable amount of control in configuring how the jobs are run and where files are stored. The administrator should look carefully at this configuration and must consider where results will be sent in the case of a failed job or network outage. 

Alternatively, the user can construct ASCII input files manually. The file format includes many numerical flags to control the type of calculation. The researcher should plan on investing some time in learning to use the program in this way. Jaguar can be executed from the command line, making it possible to use batch processing or job queue systems. 

MacroModel (we tested Version 6.5) is a powerful molecular mechanics program. The program can be run from either its graphic interface or an ASCII command file. The command file structure allows very complex simulations to be performed. The XCluster utility permits the analysis and filtering of a large number of structures, such as Monte Carlo or dynamics trajectories. The documentation is very thorough. 

This script file produces the root locus shown in Figure 5.24 and allows the user to select the value of K furthest from the imaginary axis that corresponds to ( = 0.7. The command window text is... 

Note that to obtain a reasonable diagram, it is usually necessary for the user to define the scales of the x and y axes using the axis command. The script file examp64a.m produces the Bode gain diagrams for the same system when K = A and 8, see Figure 6.23(a). 

Script file fig627.m produces the Nichols chart for Example 6.4 when K = 4, as illustrated in Figure 6.27. The command ngrid produces the closed-loop magnitude and phase contours and axis provides user-defined axes. Some versions of MATLAB appear to have problems with the nichols command. 

The continuous and discrete closed-loop systems are shown in Figures 7.22(a) and (b). The digital compensator is given in equation (7.128). Script file examp78.m produces the step response of both systems (Figure 7.25) and prints the open and closed-loop continuous and pulse transfer functions in the command window... 

The script file kalfild.m solves, in forward-time, the discrete solution of the Kalman filter equations, using equations (9.74), (9.75) and (9.76) in a recursive process. The MATLAB command Iqed gives the same result. 

Thus, if you wish to save the results of a particular run, you must change the name of the output file using the DOS RENAME command (e.g., type REN SCREEN.OUT RUNl.OUT), or simply print the file using the option at the end of the program. 

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