6.2.9. EXECUTE OPTION, [X]

next, previous Section / Table of Contents / Index [X] The execute option is available in the BALSAC/LATTICE main option menu and in most other BALSAC menus. It calculates coordinates of all atoms of the lattice section and depending on graphics parameters, see Sec. 6.2.7, the section will be PLOTTED switching to graphics mode (DOS) or opening a graphics window (Unix) or LISTED by its atom coordinates and attributes (radius, nuclear charge) in text mode (DOS) or in the text window (Unix). Plotting/listing stops after A) the complete lattice section has been processed (all display modes), or B) a complete lattice plane (other than the last) has been processed (layer-by-layer display mode), or C) [blank] or a mouse button (inside graphics window only (Unix)) is pressed during the plot/list process, with different options being available as discussed in the following. (A) After a complete lattice section is plotted/listed an option menu line Replot[udlrV][rRpPmM+] analyze[Q] stack[LS] trnsf[T] qmen[O] sho[EI] [?,]esc shows at the bottom of the screen (DOS) or text/graphics window (Unix) listing all available fast plot options. For numerical output (design option [L], see graphics option menu) the cursor key reminder "[udlr]" in the above lines is replaced by number keys "[8246]" which can be used alternatively. Selecting [down/up] (cursor keys, see Sec. 5.5, indicated by "ud" or "82" in the prompt line) replots/lists the lattice section with polar view angle theta decreased / increased by increment dtheta, see Sec. 6.2.6. [left/right] (cursor keys, see Sec. 5.5,, indicated by "lr" or "46" in the prompt line) replots/lists the lattice section with azimuthal view angle phi decreased / increased by increment dphi, see Sec. 6.2.6. [V] opens a view menu reading View ->[X], ->[Y], ->[Z] [?,]esc at the bottom of the screen (DOS) or text/graphics window (Unix). This allows you to replot/list the lattice section with a view along the x / y / z axis (select [X] / [Y] / [Z]) of the internal cartesian coordinate system ( x, y pointing along the defined (h k l) net planes, z perpendicular to the planes). [r/R] replots/lists the lattice section with rotation angle rot decreased / increased by increment drot, see Sec. 6.2.6. [p/P] replots/lists the lattice section with perspective parameter persp divided / multiplied by increment dpersp, see Sec. 6.2.6. [m/M] replots/lists the lattice section with magnification factor magnf divided / multiplied by increment dmagnf, see Sec. 6.2.6. [+] replots/lists the lattice section with present viewing and graphics parameters. This becomes useful if a plot has been analyzed and too many additional lines or circles drawn in the analysis confuse the picture. [Q] enters the graphic analysis option allowing you to analyze geometric quantities (e.g. distances, angles, atom environments) in the lattice section directly from the graphics screen output using a mouse pointer, see Sec. 6.2.14.2. This option is NOT available for numerical output (design option [L]). [L] allows you to load a different lattice section from the file stack, see Secs. 6.2.16, 6.3.14. [S] allows you to save the present structure and graphics data of a lattice section on the file stack, see Secs. 6.2.16, 6.3.14. [T] allows you to transfer all structure and graphics data from the present LATTICE to a (new) CLUSTER session which has to be confirmed by pressing [T] in Fast transfer to CLUSTER: [T]ransfer [?,]esc Here the atoms of the lattice section are assumed to form a fictitious (non-periodic) cluster. This allows you to manipulate single atoms or groups of atoms of lattice sections. [O] shows an alternative option menu line at the bottom of the screen which lists all options of the BALSAC/LATTICE main option menu reading (in one line!) Structure[LCMSRA] Graphics[VG] Files[IOK] [P]arms Cont[XNEU] [?,]esc and allowing you to move immediately to the options of the main option menu, see Sec. 6.2.0. [E] saves (exports) the present graphics window output in an internal pixel array for later use. (Available only for BALSAC Unix/X.11 version.) Only one picture can be saved at a time and overwrites the previously saved picture. Pixel images cannot be transferred to external files. [I] loads (imports) previously saved graphics window output (pixel image, see option [e/E]) into the graphics window overwriting the present picture. (Available only for BALSAC Unix/X.11 version.) Note that imported pictures cannot be analyzed. The analysis may yield erroneous results. [,] clears the graphics screen and switches to text mode (DOS) or closes the graphics window (Unix)) returning to the BALSAC/LATTICE main option menu. For mouse selection of menus (Unix/X.11 version), see Sec. 3.3.8, the menu window contains all entries of the above list in fields separated by black lines after a plot is finished. The options are selected by pointing inside the respective field and L-clicking. Note that when fast plot keys are used to incrementally change viewing angles of a given lattice section the visual movement of the displayed section will proceed in different directions depending on the value of the screen rotation angle rot, see Sec. 5.2. View parameters theta, phi, rot, magnf, and persp can also be changed quasi-continuously by mouse dragging inside the plot screen or window after a plot has been completed. Pointing the mouse inside the plot window, pressing the left mouse button, and moving the mouse with the button pressed (L-drag) changes the view parameters accordingly (see below). Here changes are indicated by the wire frame about the lattice section moving quasi-continuously without showing any atom centers. After the mouse button is released the plot is refreshed showing all atom centers with the latest view parameter values. If the fast plot key used most recently (see above) was [up/down/left/right] the mouse drag option changes view angles theta, phi where L-drag up/down in/decreases theta and L-drag left/right in/decreases phi. Both angle changes can be combined. This mouse drag setting is the default at BALSAC startup. [m/M] the mouse drag option changes the plot size where L-drag up/down in/decreases the magnification factor magnf. [r/R] the mouse drag option changes the screen rotation angle where L-drag up/down in/decreases the angle rot. [p/P] the mouse drag option changes the perspective parameter where L-drag up/down de/increases factor persp. In addition, there is a fast drag option which is independent of the previous setting. It is started by pressing the left mouse button followed by pressing the [alt], [ctrl], or [shift] key and L-dragging the mouse. If the L-drag action is combined with pressing key [alt] the mouse drag changes angles theta, phi as decribed above, [ctrl] the mouse drag changes the plot size as decribed above, [shift] the mouse drag moves the plot on the screen. Note that the quasi-continuous view change option requires the mouse menu option to be - active for the BALSAC DOS version (if needed press [@] to toggle mouse option key). - inactive for the BALSAC Unix version (if needed L-click "Menu off" button inside menu window). (B) After a complete lattice plane (other than the last) has been plotted/ listed in layer-by-layer display mode a prompt ** Press [C], L-click ([/], B-click) to continue; [,], R-click to escape ** shows at the bottom of the screen (DOS) or text/graphics window (Unix). Selecting [C] or L-click resumes plotting/listing in continuous mode processing all atoms of the following lattice plane until it is built and BALSAC stops. [/] or B-click resumes plotting/listing in single atom mode after which each atom of the lattice section is displayed only after a key is pressed or L-click. If [/] is pressed (or B-click) in single atom mode plotting will be continued in continuous mode. [,] or R-click in graphics output completes the wire frame about the (possibly incomplete) lattice section (if selected, see Sec. 6.2.7) and BALSAC assumes the plot to be completed showing the option menu line given above. In numerical output assumes the listing to be completed showing the option menu line given below. Note that using layer-by-layer display in a BALSAC/LATTICE batch run will not require manual input to initiate plotting/listing of the next layer after the previous one is completed. Here BALSAC waits between layer output only for a finite time defined by the delay parameter NDELAY in the input file, see Secs. 3.4, 6.4.2. (C) After [blank] or a mouse button (inside graphics window only (Unix)) is pressed during the plot/list process the prompt ** Press [C], L-click ([/], B-click) to continue; [,], R-click to escape ** shows at the bottom of the screen (DOS) or text/graphics window (Unix) and allows the same selections as described for case (B) above. On Unix systems where the display is not X.11 Windows compatible (indicated by "Terminal mode, no graphics display" at BALSAC startup) any graphics output will be suppressed and selecting the execute option [X] issues a warning prompt ERROR: can't open display dname [C]alculate atom centers [?,]esc shows where dname is the DISPLAY name that BALSAC has assumed when the program was started. Selecting [C] from this menu calculates and lists all atoms of the lattice section or cluster analogous to design option [L], see Sec. 6.2.7. Selecting [,] moves directly to the BALSAC/LATTICE main option menu. Calculating atom coordinates is essential for saving atom informations on output files, see Secs. 6.2.8, 6.2.16. next, previous Section / Table of Contents / Index