3.5. BATCH MODE OPERATION OF BALSAC/CLUSTER

next, previous Section / Table of Contents / Index Apart from interactive sessions you can run the CLUSTER part of BALSAC also in batch mode. This is completely analogous to BALSAC/LATTICE batch runs. BALSAC/CLUSTER starting in batch mode uses information from a set of option flags given in the structure input file. These flags refer to character codes identical to those used interactively in the main option menu, see Sec. 6.4.3. In batch mode CLUSTER runs by itself according to the option flag sequence until it reaches an option flag "," (exit). This finishes the batch run and BALSAC exits to the operating system command line. Let us think of a typical batch run with a scenario a) create the cluster, b) plot the cluster, c) save the cluster in a color PostScript format file, d) change the view of the plot, e) save the cluster with the changed view in a PLOT3D format file, f) finish the run. Since a) is automatically carried out in the beginning of a batch mode run you need to specify five options, b) - f). In the main option menu "plotting" is selected by the option key [X], "file output" by [O], "view" by [V], and "finish" by [,]. Therefore, the number of options is NBATCH = 5 (see Card 1 of the input file) and the string of option flags reads "XOVO," (given in Card 1a of the input file, upper case characters are accepted only). Option "view" requires additional input (one Card 4 defining THETA, PHI, ROT, MAGNF, PERSP, NFOC, see Sec. 6.4.3) and so does option "file output" (one Card 1' for NFRM, FILE, see Sec. 6.4.3). These Cards have to be added at the end of the batch file to complete the input. In the following example we list a PLOT3D input file 'nico4m.plt' which is a slightly modified version of file 'nico4.plt' included in the XMPLS subdirectory of the BALSAC package. ----------------------------------------------------------------------------- Ni(CO)4 molecule 5 XOVO, 9 9.906002280 9.906002280 9.906002280 0.000000000 0.000000000 0.000000000 1.547001240 28 -2.164999960 -2.164999960 -2.164999960 0.914884758 6 -3.405999900 -3.405999900 -3.405999900 1.019642724 8 2.164999960 2.164999960 -2.164999960 0.914884758 6 3.405999900 3.405999900 -3.405999900 1.019642724 8 3.405999900 -3.405999900 3.405999900 1.019642724 8 2.164999960 -2.164999960 2.164999960 0.914884758 6 -2.164999960 2.164999960 2.164999960 0.914884758 6 -3.405999900 3.405999900 3.405999900 1.019642724 8 80.00000 -10.00000 0.00000 1.00000 3.00000 0.00000 9 1 1 5 0 0 2 8 6 0.2100000D+01 0.2200000D+01 0.4000000D+00 12 6 0 0.3700000D+01 0.3800000D+01 0.3000000D+00 7 6nico4.cps 30.00000 50.00000 0.00000 1.00000 3.00000 0.00000 4nico4c.plt ----------------------------------------------------------------------------- You can use the file in a BALSAC run "balsac -c nico4m.plt". This will first show the nickel carbonyl molecule. After you press [,] the plot is saved on a color PostScript file named 'nico4.cps'. Then the view angles are changed to theta=30, phi=50, the molecule is saved with the changed view on a PLOT3D file named 'nico4c.plt', and BALSAC finishes. Try it out! In batch mode BALSAC/CLUSTER indicates its present status by messages n. : Option = [x] where "x" is the key code of the nth option defined by the input. This line may, however, be overwritten by other numerical or graphics output of BALSAC. BALSAC/CLUSTER run in batch mode is particularly useful to convert PLOT3D format input files to other file formats for subsequent applications. For example, you can generate PostScript file output of a lattice section without inspecting the section by using the option flags "O," (for options "store on file", "finish") and giving a meaningful output file name in the PLOT3D input file, see Sec. 6.4.3. In the following example we list a PLOT3D batch input file 'convert.plt' describing the Ni(CO)4 molecule ----------------------------------------------------------------------------- Ni(CO)4 molecule 2 O, 9 9.906002280 9.906002280 9.906002280 0.000000000 0.000000000 0.000000000 1.547001240 28 -2.164999960 -2.164999960 -2.164999960 0.914884758 6 -3.405999900 -3.405999900 -3.405999900 1.019642724 8 2.164999960 2.164999960 -2.164999960 0.914884758 6 3.405999900 3.405999900 -3.405999900 1.019642724 8 3.405999900 -3.405999900 3.405999900 1.019642724 8 2.164999960 -2.164999960 2.164999960 0.914884758 6 -2.164999960 2.164999960 2.164999960 0.914884758 6 -3.405999900 3.405999900 3.405999900 1.019642724 8 80.00000 -10.00000 0.00000 1.00000 3.00000 0.00000 9 1 1 5 0 0 2 8 6 0.2100000D+01 0.2200000D+01 0.4000000D+00 12 6 0 0.3700000D+01 0.3800000D+01 0.3000000D+00 7 3nico4.eps ----------------------------------------------------------------------------- where a BALSAC run "balsac -c convert.plt" produces a gray scale PostScript output file named 'nico4.eps' showing the molecule. Try it out! next, previous Section / Table of Contents / Index