Customization and Localization

There are two ways of customizing the behavior of ATOMS. One is to use the output template files described in Chapter  and Appendix  to control the output data from an ATOMS run. The other is to use the runtime configuration file to control how ATOMS behaves while running. The configuration options in the runtime configuration file are the topic of this chapter.

The default runtime configuration file is found in the 'lib/' subdirectory where ATOMS is installed. It is called 'atomsrc'. When ATOMS starts running, one of the first things it does is to read this file and use its contents to set certain defaults. On a multiuser system such as Unix, VMS, or Windows NT, the individual user can keep a runtime configuration file which is different from the system-wide file. ATOMS first reads the system-wide file, then searches for the user's personal file. If found, the personal file is used to override the settings from the system-wide file. On any kind of Unix machine, the personal runtime configuration file is kept as '$HOME/.atoms/atomsrc'. $HOME represents the user's home directory. The user's runtime configuration file is kept is the same '.atoms/' directory where custom atp files (see Chapter ) are kept. On a VMS machine, the user's runtime configuration file is kept in >undecided?. On a networked Windows NT machine it is kept in >undecided?. On Macintoshes and Windows 9x machines, there is no concept of a user directory thus ATOMS does not search for a user's runtime configuration file

The runtime configuration file uses Perl's syntax and is interpreted by ATOMS as perl code. If you are unfamiliar with Perl's syntax, just follow the examples given in the supplied 'atomsrc' file when you modify it. The best way to make a personal runtime configuration file is to copy the system-wide file to your '.atoms/' directory and edit it as desired.

This list describes the things that can be customized using the runtime configuration file. See Section  for an explanation of the configuration utility in TkATOMS, which can be used to modify the variables on the fly.

Of all these variables only $prefer_feff_eight has any effect on WebATOMS, although in the future cookies might be used to replicate the behavior of $atoms_language.

$atoms_language

The language of the textual data used by ATOMS. The default is English. Currently available options include Spanish, French, and German.

$write_to_pwd

When this evaluates to true, it means that output files are written by default to the current working directory. If false, it means that output files are written to the location of the input file used. It defaults to 1 (true) which is the more appropriate choice for Unix systems. On the Macintosh, 0 is a more appropriate value. This is not used by TkATOMS.

$prefer_feff_eight

If no output file type is explicitly requested, ATOMS writes an input file for FEFF. If this variable is 1, then ATOMS will write an input file for FEFF8 by default. If 0, an input file for FEFF6 will be written. The default is 0.

$always_write_feff

Setting this to 1 makes ATOMS behave more like the old Fortran version with regard to how it chooses what output files to write. The default value, 0, tells ATOMS to only write the output files which are requested. This is not used by TkATOMS.

$absorption_tables

This tells ATOMS which tables of x-ray absorption data to use for calculations which require them. The default is ``Elam''. The other options are ``McMaster'', ``Henke'', ``Chantler'', and (if you are on a platform for which the Cromer-Liberman tables are supported), ``CL''.

$dafs_default

This specifies the default table to use in a dafs calculation when the currently selected absorption resource is not one which provides anomalous scattering factors. The default is ``CL'' if your platform is supported by the Cromer-Liberman tables and ``Henke'' if it is not.

$default_filepath

If you want the file dialog in TkATOMS to always display a particular directory whenever it opens up, set this variable to that directory. The default behavior of the file dialog is to display perl's current working directory, however that behavior may be inconvenient under Windows or when launched from the desktop under Unix.

$unused_modifier

In TkATOMS the sites table can be navigated using the arrow keys and a modifier key. However, it is possible that your window manager uses <Shift-arrow> for some other purpose. You can set this to 'Shift', 'Control', 'Alt', or 'Meta', whichever works best for you.

$display_balloons

Setting this to 1 tells TkATOMS to display help balloons whenever the mouse lingers over a widget for 1/2 second or longer. Setting it to 0 suppresses all help balloons.

$no_crystal_warnings

Setting this to 1 tells TkATOMS not to display certain warning messages. Currently the messages suppressed by setting this variable to 1 are the ones about lattice parameters that do not match the space group and the one suggesting a shift vector.

$one_frame

Setting this to 1 tells TkATOMS to place the program notecards and the crystallography panel in a single window. If it is set to 0, then the notecards and the crystallography panel will each get their own window. This may be helpful on small monitors or on monitors with low resolution.

$plotting_hook

Name of external plotting hook. See Section .

$c_???

These variables specify various colors used by TkATOMS. The best way to understand what effect they is to use the configuration tool in TkATOMS, as described in Section . You may use RGB triplets to specify the colors or any logical name recognized by your computer.

$f_???

These variables specify the various fonts used by TkATOMS. The best way to understand what effect they have is to play around with their values and restart TkATOMS. Unfortunately TkATOMS does not yet have a mechanism for changing the fonts on the fly. You may use X-style font names or any logical name recognized by your computer.

 

   =======================================================================
    Atoms 3.0beta1 (linux) 2001/01/07
   =======================================================================
      titre > YBCO: Y Ba2 Cu3 O7
    feff: Ecrit le fichier dans feff.inp
   =======================================================================

Figure : Screen output of ATOMS in French.  

   =======================================================================
    Atoms 3.0alpha21 (linux) 2001/01/07
   =======================================================================
      titulo > YBCO: Y Ba2 Cu3 O7
    feff: Escribiendo archivo en feff.inp
   =======================================================================

Figure : Screen output of ATOMS in Spanish. The most powerful feature of the configuration file is the ability to set the language used by ATOMS during operation. This is demonstrated in Figures  and . By setting the $atoms_language variable to french, spanish, or german, virtually every text string written by ATOMS or TkATOMS will be written in that language. It is my intention that ATOMS be a true polyglot. Currently I only have translations into French, Spanish, and German, however I will happily add any new language to ATOMS if I am given a translation. From the experiences of the people who made the translations, it takes a native speaker with a good command of English about 4 hours to translate all the text data. With the release of perl 5.6, Unicode is fully supported by perl and perl/Tk. This gives ATOMS the ability to speak virtually any language, including many Asian languages. Anyone interested in translating the text data into their native tongue should contact me.