Yammp: Development of a molecular mechanics program using the modular programming method

TLDR

Molecular mechanics is rapidly evolving, with new methods and potential fields emerging yearly, but large programs become unwieldy due to data and dependency issues. Modular programming provides a solution to these challenges. The program is constructed from highly independent modules containing only related data structures and procedures, accessed through well‑defined interfaces, which limits programming errors. This design reduces revision costs, as only small parts of the program need to be read and understood for each update. © 1993 John Wiley & Sons, Inc.

Abstract

Abstract Molecular mechanics is a fast developing discipline with new methods and potential fields appearing every year. A versatile molecular mechanics program supports many methods and potential fields that make it unavoidably large. There are problems writing and maintaining large programs with traditional methods because of data and other dependencies. Modular programming provides a solution. A program is developed as a collection of highly independent modules containing only related data structures and procedures. These entities are isolated in the module and access to them is provided through a well‐defined and controlled interface. The high degree of independence circumscribes programming errors. Most of all, it reduces the cost of revising the program as only a small part of the program needs to be read and understood for each revision. We implemented a molecular mechanics program, yammp , using the modular programming method. © 1993 John Wiley & Sons, Inc.