Equiv needs of a data collection file consisting of a list of reflections (free format) of the type
h k l F s [other optional fields]
where F and S are the structure factor (or squared structure factor, or intensity) and the standard deviation. Formatted list can be turned into free format by using the tras program.
Any optional field, in the data collection file, is ignored by the program.
There are 3 ways of starting equiv: (1) an interactive mode; (2) a batch mode and (3) a graphical mode.
Mode (1) and (2) are intended for the Linux/Unix version only.
1) The interactive mode is started simply by typing equiv at the Unix prompt; this will create a c-shell process and a new prompt [equ(1)%] will be displayed; a list of commands is available by typing the l command.
The data collection file (name.hkl) must be copied in the file DATA.INP (use the c command), then the command s will run the smart program, which is an aid in the preparation of the info.inp file, containing the set of instructions used by equiv to process the data.
The info.inp file can be changed by the user, editing it with the command i
The r command will run the equstat program (the main program) which performs the analysis of the data collection, according to the instructions contained in info.inp.
The o command will display the results.
See here the list of commands available under the interactive mode.
2) The batch mode is started by typing equiv followed by several options (the same used in the interactive mode) in the form "equiv -opt1 -opt2...". By typing
equiv -c mydata.hkl -r -d
at the Unix prompt, the file mydata.hkl is copied into DATA.INP; the equstat program is launched and an info.inp file (which must be present in the directory) is used; working files are deleted and the application exits. The interactive mode can be invoked within a batch session by using the -I option:
equiv -c mydata.hkl -r -I -d
will start an interactive session after equstat has been executed; by terminating the interactive session, the working files are deleted and the batch mode ends.
NOTE: the commands 'equiv' and 'equiv -I' do the same thing, namely: start the interactive mode, but 'equiv -x' executes x and exits, whereas 'equiv -x -I' executes x and starts the interactive mode; 'equiv -I -x' starts the interactive mode and, when the latter ends ('q' command), executes x and exits.
3) The graphical mode will run on a Windows/X Window system, provided the Tcl/Tk interpreter has been installed. After the Interface has been launched:
a) select "File/Working directory" to set the directory containing the data collection;
b) use "Copy hkl" (bottom bar) to copy a hkl data file in DATA.INP or use the tras program (Tras button on the bottom bar) to generate a free format DATA.INP file;
c) run smart with the Smart command (bottom bar; at the end, Smart will load, on the board, the generated info.inp file);
d) modify the info.inp file (if needed) directly on the board;
e) press Process to run equstat and view the output.