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30 The Implementation of CONGEN

The implementation of CONGEN is complex, because of the age of many parts of the code, the desire to preserve useful functions from CHARMM, the requirements of portability, and the need to provide as much functionality as possible. This chapter of the manual and the following one on storage management are essential to anyone interested in modifying the program.

CONGEN is implemented as single program. As a result, it is big. However, because of the use of dynamic storage allocation, it requires less initial storage than many contemporary modeling programs. By placing everything together, the task of modifying the program is made more reliable because errors in modifying the program are more likely to be noticed. This philosophy requires that testing be an integral part of the implementation of CONGEN. Ideally, there should be tests that exercise every line of code in CONGEN. As changes are made, the pre-existing tests are run to verify that changes were made correctly. As new features are added, new tests are constructed to ensure their correct operation.

CONGEN is implemented using FORTRAN, the FLECS preprocessor, and C. The reason for this mix is largely inertia. Early work on CHARMM was in FORTRAN because of its "easy" portability and convenience for numerical processing. Later, FLECS was used to make the program easier to read and modify. When the conformational search code was added, recursion became essential which lead to the use of C. There are no plans to rewrite CONGEN into one language because it is anticipated that others may wish to add Fortran code into the program.

The use of two languages in CONGEN requires an interlanguage interface. Most modern computers provide a mechanism for communication between C and Fortran. However, these interfaces are invariably machine dependent. In order to reduce the portability problems this entails, the program, wrapgen, has been written to localize the machine dependencies into one place, and free the CONGEN programmer from this problem while working on the regular code.

Besides the problem of the interlanguage interface, portability is a very important aspect in the implementation of CONGEN. In general, most operations in CONGEN are implemented using standard language features, but there are instances where machine dependent features are essential. In order to accommodate these machine dependencies, all the source code in CONGEN is run through a preprocessor. For the C code, the normal C preprocessor is used. For the FLECS/Fortran code, a modified version of the GNU Emacs C preprocessor is used, namely fcpp, or Fortran C PreProcessor. Certain C preprocessor variables are defined which indicate compilation on a particular machine, and these variables are used to determine which code to compile. A configuration file, config.h is used to determine the settings of generic preprocessor variables.

Binaries for different platforms can be kept under one directory tree and mounted using NFS. See UNIX Installation, for more information.

Please note that this section of the manual is intended to be an overview. There is no substitute for studying the source code carefully. Although it is an important goal to keep this documentation up to date, one should not trust this documentation too much since it is effectively a copy of information which is always being changed. If there are any doubts about accuracy, the source code is the final arbiter.