30.11 Modifications to CONGEN
The following steps should be taken when making a change to
CONGEN. They are intended to ensure that the change will be maintained
in the future and does not unwittingly affect other program functions.
- If you have not already done so, establish a directory of your own
for working on the source, and set up a symbolic link to the source
RCS directory, $CGS/RCS.
- Make your modifications and debug them. Please follow the
guidelines in Coding Standards, so that the code will be
consistent. Use either make (on Unix systems) or MMS
(on VMS systems) to rebuild the program.
- Run the standard test case and conformational search test case
and compare them.
On a Unix machine using the C-shell, do the following:
make test.dif congen.dif
more test.dif congen.dif
On VMS, do the following:
$ SET DEFAULT CGT:
$ MMS TEST.DIF,CONGEN.DIF
$ TYPE TEST.DIF
$ TYPE CONGEN.DIF
The files should be identical except for the first four
lines, version numbers or locations of files, and the last
few lines giving the free list on the heap. If they are
different in any other way, you must be able to prove that
the results are correct. If you change any commands, the test
case must be modified so that it will give the same results
as before if possible. If you cannot duplicate the test case,
you must eliminate your changes.
- Run all the test cases in CGT. Use either
make diffs on Unix machines, or MMS DIFFS on VMS machines.
Any signigicant changes must be accounted for.
- If your modification involves a new feature, you must either
modify an existing test or make a new test to demonstrate and
check its operation. See Tests, for a description of
the tests currently available. If you add a new test, please
update that node. WARNING: Any additions made without this
will stop working as the entropy of programming randomizes
your code without detection.
- Checkin your change (using the co command), and enter a good
descriptive log entry for what you have done.
- If your change involves adding or modifying a command or
adding or modifying a feature, modify existing documentation
or if none is available, make new documentation. Recreate the
INFO file and the manual using the makefile in CGD.
- If you modify or add new energy functions, use the TEST command,
see Test Command, to verify that the derivatives of your energy
calculations are correct.