Running Black Box Jobs

A standard main program such as ARRNGE (which groups together the results of single crystal diffraction measurements) will have been precompiled and linked using CCSL as a search Library. An executable file such as ARRNGE.EXE should therefore exist. The user wishing to run this as it stands, as a black box , first puts his Crystal Data into some file, named, for example, TESTAR.CRY.

He would also have files containing data to arrange, called, say, REFLN1.C5, REFLN2.C5 and REFLN3.C5, and a list of the numbers of reflections to reject in, say, REFLN2.REJ.

The following sequence would run the program from an on-line terminal. The dialogue in italics is to be typed by the user.

for VMS:

$ RUN ARRNGE

for UNIX:

2% arrnge

Give name of Crystal data file TESTAR

Give name of file containing rejection list REFLN2

Give name of reflection file REFLN1.C5

Give name of next reflection file (or c/r to end) REFLN2.C5

Give name of next reflection file (or c/r to end) REFLN3.C5

Give name of next reflection file (or c/r to end)

Sort started . . . Sorted 1485 records

Give name for output file of sorted reflections ARROUT

with VMS:

FORTRAN STOP

with UNIX:

3%

In general, the user supplies file names on request. The file extension for Crystal Data files defaults to .CRY or .CCL . General data files have default extension .DAT although some default extensions are associated with particular data types. (For example, for ARRNGE, .FLI is the default for DTYP=1, meaning polarised neutron flipping ratios). The extension .C5 is not one of these, hence the .C5 file extensions above were typed explicitly. Exactly which defaults have been used is under the control of the writer of the main program, but routine NOPFIL should in general allow the user to try again if he types a file name it cannot handle.