C C CIFtbx README FIRST Information C ------------------------------- C (Version July 17 1994) C C This file contains the complete set of source decks and test data C needed to implement and test the CIFtbx Tool Box routines. C C C Here is the recommended procedure for implementing and testing CIFtbx. C C C 1. Use your editor to separate the different parts of the file into C individual files in your workspace. Each part is partitioned by C a line containing "---cut here---". Use your editor to search for C these lines. Each part is carefully labelled and indicates the C recommended filename for the separated file. On some machines C these filenames may need to be altered to suit the OS or compiler. C C The partitions are as follows: C C part filename description C C 1 ciftbx.f CIFtbx fortran source C 2 ciftbx.sys CIFtbx common for inclusion into ciftbx.f C 3 ciftbx.cmn CIFtbx common for inclusion into applications C 4 tbx_ex.f example application used to test ciftbx.f C 5 test.cif example CIF used by tbx_ex.f C 6 test.req example request file used by tbx_ex.f C 7 test.prt print file output from tbx_ex.f run C 8 test.out CIF output by the tbx_ex.f run C C C 2. Once you have separated out these files, list 'ciftbx.f' and 'tbx_ex.f' C in particular (all if possible!) and carefully read the descriptions C in the front of these files. Remember that 'tbx_ex.f' is only an C example of a CIF application -- it shows how some basic CIF operations C can be performed, but it is not necessarily sensible or typical of what C an actual application would look like! C C C 3. You are now ready to implement the tool box and the test application. C Here are the recommended steps for a unix system. Vary this according C to the requirements of your OS and compiler. ***Note*** to execute C the supplied example application 'tbx_ex.f' identically to the test C outputs supplied, a copy of the CIF Core Dictionary 'cifdic.c91' must C be present in your work area. If it is not the tests will proceed with C a warning message but no validations checks will occur. A copy of the C dictionary 'cifdic.c91' can be obtained from 'syd@crystal.uwa.edu.au'. C C C (a) compile 'tbx_ex.f' [note that provided the fortran "include" C function is available to you, the files 'ciftbx.f', 'ciftbx.sys' C and 'ciftbx.cmn' will be automatically opened and processed by C this single operation] C C (b) link 'tbx_ex.o' as the executable file 'tbx_ex.x' C C (c) execute 'tbx_ex.x' so that the input file is 'test.req' connected C to device 5 (stdin) and the list file 'test.lst' is connected to C device 6 (stdout). The input CIF 'test.cif' and the output CIF C 'test.new' will be automatically opened. For a unix OS the command C will look like this: 'tbx_ex.x < test.req > test.lst' C C (d) to check that the test has been successful, compare the files that C you have generated 'test.lst' with the supplied 'test.prt', and C 'test.new' with 'test.out'. They should be identical. C C (e) if you have any problems with this process please report them to C Syd Hall [em: syd@crystal.uwa.edu.au fx: 61(9)3801118]. C C 4. You are now ready to implement CIFtbx for your software applications. C Note that it more efficient to compile 'ciftbx.f' separately and add C 'ciftbx.o' at link time. Note that the line "include 'ciftbx.cmn'" C MUST appear at the start of any routine invoking the CIFtbx commands. C C