Starting ATOMS - Command-Line Processing
Previous  Top  Next

Starting ATOMS from DOS or Linux command line with data file or import file

---- Windows and Linux only ----

ATOMS for Windows can be started from the DOS or linux command line, or other situations where command lines are used. If the name of an ATOMS data file (extension.STR) or an import file is also given, this file will be read in. For example

wxAtoms MYFILE.STR

will start ATOMS and open the ATOMS data file MYFILE.STR.

wxAtoms MYFILE.INS

will import the SHELX input file MYFILE.INS.

Linux is case sensitive and the capitalization must be exact for the executable (wxAtoms) and file name.

ATOMS distinguishes among the different kinds of files by using the file extension (the last three characters in the name, following the dot). It tests first for the ATOMS data file extension.STR, then tests for the extensions for the import file types in the order in which the file types are listed in the File/Import menu (with one exception). The default extensions are as follows:

.INP Free-form Input
.FDT CCDC FDAT file
.INS SHELX input file
.CIF CIF Crystallograpic Information File
.DBW DBWS Rietveld file
.LHP LHPM Rietveld file
.RET ICSD RETRIEVE file
.CRY ICSD CAN/SND file
.CRY ICSD Original CRYSTIN file (must be changed; see below)
.XTL Xtlview file
.PDB Protein Data Base file
.XYZ RIETAN Rietveld file
.EXP GSAS (Los Alamos) Rietveld file
.AMC American Mineralogist structure database
.PCR FULLPROF refinement file
.MOT VIBRATZ atomic motion file

In order to read Original CRYSTIN ICSD files with the command line, the.CRY extension (or that of CAN/SND files) must be changed within ATOMS, as both file types normally use the same extension.

The extensions, which should always be three characters, can be changed in the dialogs for the individual file types, accessed through the Import item in the File menu (Startup) or File menu (Graphics). The options for importing are also set in these dialogs. Thus to set the file extension and other options, start up ATOMS in Windows and select File/Import and the file type of interest. The extension and options will be saved if you click OK in these dialogs – it is not necessary to actually read a file (that is, you can click Cancel in the File Open dialog).

Note that you must give sufficient information about the PATH so that the ATOMS program file (WXATOMS.EXE) and the data file to be read can be located. If this information in not in the current DOS PATH, and the files are not both in the current directory, path information must be given in the names. For example:

C:\ATOMS60\WXATOMS.EXE C:\ATOMS60\SAMPLES\DDRANE.STR

In Linux, base directory names will be different and the forward slash "/" is used instead of the backslash "\"