Chapter 16
PREFERENCES
Default settings for the behavior of VESTA are changed in the Preferences dialog box (Fig. 16.1).
16.1 Settings for RIETAN
Settings for simulation of X-ray and neutron powder diffraction patterns are specified in frame box Settings for RIETAN.
Specify the absolute path of the executable binary file of RIETAN-FP [12], which is used for simulating powder diffraction patterns, after clicking the [Browse...] button at the right of text box {RIETAN}.
Click the [Browse...] button at the right of text box {Viewer} to specify an application to plot the powder diffraction pattern output to file *.itx by RIETAN-FP. This text box may be left vacant on the use of Igor Pro because the extension, itx, is associated with Igor Pro by default if it has been installed.
VESTA uses a template file to export a standard input file of RIETAN-FP. The template file is specified in text box {Template (*.ins)} by clicking the [Browse...] button at the right of the text box. In the exported file, data other than a space group, and lattice and structure parameters are copied from the template file. Beware that the format of the template file must be compatible with the version of RIETAN-FP used by VESTA. The use of *.ins for an older version of RIETAN-FP may cause an error on execution of its latest version. The default template file distributed with VESTA is that for the latest version of RIETAN-FP.
16.2 Font for Text Area
In frame box Font for Text Area, a text font for the Text Area is specified. Specify the text font after clicking the [Select...] button at the right of text box {Font for Text Area}.
16.3 Open a New File in
When VESTA reads in new data, a new page may be assigned to them, or an existing page may be reused. To input new data under a new page, select “New tab” in radio box Open a new file in. When “Current tab” is selected, data assigned to the current page are discarded, and new data are input in the current page. Unless changes in old data have been saved, VESTA asks you whether or not the changed data should be saved in a file.
16.4 Animation
Two settings for animation speed, i.e., the rotation angle per frame and the interval between frames are specified in frame box Animation. The rotation angle per frame is specified in text box {Step (deg./frame)}. The interval between frames is specified in milliseconds in text box {Interval (ms)}. The number of frames per second is \begin {equation} 1 / \left ( t_\mathrm {draw} + t_\mathrm {interval} \right ), \end {equation} where \(t_{\mathrm {draw}}\) is the time required to draw a single frame of an image on the Graphics Area, and \(t_{\mathrm {interval}}\) is the interval between frames.
16.5 Start-up Search for Bonds
When this option is turned on, bonds will be automatically generated for atom pairs closer than certain distances when opening files. The list of element pairs to search for bonds, and bond distances, and styles for each pair are recorded in the “style.ini” file.
16.6 A Setting for Raster Image Export
Resolutions of atoms and cylindrical bonds are scaled when exporting pixel-based images. The numbers of stacks and slices for the graphics image, \(R_{\mathrm {g}}\), is scaled as \begin {equation} R_\mathrm {g} = R_\mathrm {d} \times s \times f, \end {equation} where \(R_{\mathrm {d}}\) is the number of stacks or slices for display on the screen, \(s\) is the scale of the image, and \(f\) is the factor to increase \(R_g\) specified in text box {Increasing factor for stacks/slices}.
16.7 Default isosurface level
The default isosurface level, \(d\)(iso), after opening a file storing volumetric data, \(\rho \), is calculated as \begin {equation} d\mathrm {(iso)} = \langle |\rho | \rangle + n \times \sigma (|\rho |) , \end {equation} where \(\langle |\rho | \rangle \) is the average of \(|\rho |\)’s, \(\sigma (|\rho |)\) is the standard deviation of \(|\rho |\), and \(n\) is a parameter to adjust \(d\)(iso).
16.8 History level
VESTA supports for undoing and redoing user’s operations. The default value of the maximum number of history level is 100.
