6.2.7.2. DEFINING THE PLOT LAYOUT

next, previous Section / Table of Contents / Index Option [L] selected from the graphics option menu G, see Sec. 6.2.7, allows you to set the plot layout which includes a title line, a sketch of the lattice vectors, a wire frame enclosing the lattice section, the modes of painting and labelling atoms. The layout option menu GL of BALSAC/LATTICE sessions reads [T]itl(tt) [B]as(bb) [F]ram(ff) [P]aint(pp) [L]abl(ll) {[X]plot} [?,]esc where the present definition of each option is shown by a flag in parentheses. Here option flag tt reads "on" or "off" depending on whether plots are to include a title line (structure title, layer number, and viewing angle information). bb reads "on" or "off" depending on whether plots are to include a sketch of the (transformed) lattice periodicity vectors. ff reads "on" or "off" depending on whether plots are to include a wire frame enclosing the lattice section. pp reads "layer" or "elmnt" depending on whether atoms of different layers ("layer") or of different nuclear charge ("elmnt") are discriminated by color in plots. ll reads "none", "elmt", or "nmbr" depending on whether atoms are shown in plots without labels ("none"), labelled by their element names ("elmt"), or labelled by their internal numbers ("nmbr"). > [T] selected from submenu GL switches the title line flag tt between "on" and "off" and shows the updated submenu GL. For tt = "on" a title line giving the lattice section title, layer numbers, and viewing angle information is added to the plot at the top of the screen (graphics window) and included in PostScript file output. > [B] selected from submenu GL switches the basis vector flag bb between "on" and "off" and shows the updated submenu GL. For bb = "on" plots will include a sketch of the (transformed) lattice periodicity vectors drawn as a triple of straight lines close to the center of the lattice section. With atoms shown as opaque balls the sketched vectors can be (partly) overlayed by atoms. This may result in a somewhat confusing view and should be avoided. Note that the graphic analysis option offers a basis vector sketch which is much more flexible, see Sec. 6.3.12. > [F] selected from submenu GL switches the wire frame flag ff between "on" and "off" and shows the updated submenu GL. For ff = "on" plots will include a rectangular wire frame of black or white lines (depending on the background color) enclosing the lattice section which is started at the beginning and completed at the end of the plot. The framing lines point parallel to the x, y, and z axes of the cartesian coordinate system used to describe the atom positions. > [P] selected from submenu GL switches the paint flag pp between "layer" and "elmnt" and shows the updated submenu GL. For pp = "layer" atoms of different layers will be painted by different colors while for pp = "elmnt" atoms of different nuclear charge (elements) are discriminated by color in plots. This allows for different visual grouping of elements and atom layers in plots. The sequence of paint colors used to paint atoms is defined by the internal color palette, see Secs. 5.4, 6.2.15. Note that BALSAC does not check nuclear charges for consistency. Therefore, they can be assigned values which do not correspond to real systems but may help the visual impression. > [L] selected from submenu GL switches the label flag ll periodically between "none", "elmt", and "nmbr" and shows the updated submenu GL. For ll = "none" no atom labelling will be included in plots while ll = "elmt" indicates that atoms are labelled by their element names ("H" for Hydrogen, "He" for Helium ...) in plots and ll = "nmbr" results in atoms being labelled by their internal number used to count the atoms inside the lattice section. The internal atom numbers are also used in the graphic analysis, see Sec. 6.2.14.2. > [X] selected from submenu GL (if available) plots the lattice section (switching to graphics mode (DOS) or opening a graphics window (Unix)) or lists its atom coordinates depending on the plot/list mode defined in the graphics option, see Sec. 6.2.7. > [,] selected from submenu GL returns to the graphics option menu G, see Sec. 6.2.7. The settings of the title line, basis vector, and wire frame flags, tt, bb, ff (options [T], [B], [F] above), are shown by a joint label xxl appearing in "lout= xxl" inside the BALSAC/LATTICE main option menu, see Sec. 6.2.0, and in "[L]ayout(pl/xxl)" inside the graphics option menu, see Sec. 6.2.7. Further, the three flags are represented internally (and in structure input/output files, see Sec. 6.4.2) by an integer IBFT. The following table lists all values of tt, bb, ff together with their xxl and IBFT equivalents. --------------------------------------------------- tt bb ff xxl IBFT --------------------------------------------------- "off" "off" "off" "off" 0 "off" "off" " on" "--F" 1 "off" " on" "off" "-B-" 2 "off" " on" " on" "-BF" 3 " on" "off" "off" "T--" 4 " on" "off" " on" "T-F" 5 " on" " on" "off" "TB-" 6 " on" " on" " on" "TBF" 7 --------------------------------------------------- The settings of the paint and label flags, cc, ll, (options [C], [L] above), are shown by a joint label pl appearing in "colr= nb/ np pl" inside the BALSAC/LATTICE main option menu, see Sec. 6.2.0, and in "[L]ayout(pl/xxl)" inside the graphics option menu, see Sec. 6.2.7. Further, the two flags are represented internally (and in structure input/output files, see Sec. 6.4.2) by an integer ICLC. The following table lists all values of cc, ll together with their pl and ICLC equivalents. ----------------------------------------- cc ll pl ICLC ----------------------------------------- "elmnt" "none" "E-" 1 "elmnt" "elmt" "EE" 2 "elmnt" "nmbr" "EN" 3 "layer" "none" "L-" 4 "layer" "elmt" "LE" 5 "layer" "nmbr" "LN" 6 ----------------------------------------- next, previous Section / Table of Contents / Index