Unified Access to Macromolecular Data
T.E. Ferrin, C.C. Huang, G.S. Couch, and E.F. Pettersen
Computer Graphics Laboratory
University of California
San Francisco, CA 94143-0446
ABSTRACT
We describe an object oriented class library
for storing and manipulating macromolecular data
for structures such as proteins and nucleic acids.
Our library not only includes a well defined
applications programmer interface
along with the basic functionality required
of nearly all programs which access molecular data,
but can also be easily extended using standard
features of the C++ programming language
to accommodate the particular needs of an individual application.
Basic functionality includes support for atomic information
(coordinates, atom types, temperature factor, etc.)
and molecular connectivity
(bonds, graph traversal and ring detection).
We also describe our planned
``item file system'' component to the project
which will provide network access to our database
and thus allow scientists
working on different workstations
to simultaneously access and share the same data.
All of our software is being implemented in the
C++ programming language
and will be available to other laboratories.
A reprint of this paper is
available on request.
tef@cgl.ucsf.edu / July 1993