Development of Multifunctional Object-Oriented Program Library for Molecular Simulation and Structure Analysis

Toshiyuki MEGURO, Tadashi ANDO and Ichiro YAMATO*

Department of Biological Science and Technology, Tokyo University of Science
2641 Yamazaki, Noda-shi, Chiba 278-8510, Japan

(Received: May 20, 2002; Accepted for publication: January 15, 2003; Published on Web: March 6, 2003)

We developed the object-oriented class library "YLO" to study molecular structures. YLO is written in C++ and composed of a set of classes, which are a kind of program units, resembling subroutines in Fortran. Each class performs a certain job independently in a whole program. YLO deals with non-organic, organic molecules and biological macromolecules. The coordinate file of a molecule is read / written in PDB format. Using the YLO library, one can make various types of application programs efficiently, such as Monte Carlo simulator, Genetic Algorithm optimizer and so on.

Keywords: Object-oriented programming, C++, Molecular simulation, Inorganic compounds, Organic compounds, Biological macromolecules


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