--- trunk/tengDissertation/Appendix.tex 2006/07/16 02:48:00 2937 +++ trunk/tengDissertation/Appendix.tex 2006/07/17 15:28:44 2938 @@ -13,7 +13,7 @@ molecular dynamics package has some unique features structural and dynamic processes in condensed phase systems like biological membranes and nanoparticles, we developed an open source Object-Oriented Parallel Simulation Engine ({\sc OOPSE}). This new -molecular dynamics package has some unique features +molecular dynamics package has some unique features: \begin{enumerate} \item {\sc OOPSE} performs Molecular Dynamics (MD) simulations on non-standard atom types (transition metals, point dipoles, sticky potentials, @@ -38,10 +38,10 @@ advanced data structures and algorithms(e.g., tuple, b extensive set of the STL and Fortran90 modules, the {\sc Base Classes} provide generic implementations of mathematical objects (e.g., matrices, vectors, polynomials, random number generators) and -advanced data structures and algorithms(e.g., tuple, bitset, generic +advanced data structures and algorithms (e.g., tuple, bitset, generic data and string manipulation). The molecular data structures for the representation of atoms, bonds, bends, torsions, rigid bodies and -molecules \textit{etc} are contained in the {\sc Kernel} which is +molecules are contained in the {\sc Kernel} which is implemented with {\sc Base Classes} and are carefully designed to provide maximum extensibility and flexibility. The functionality required for applications is provided by the third layer which @@ -50,10 +50,10 @@ for Language Recognition(ANTLR)\cite{Parr1995, Schaps1 handling, but also defines a generic force field interface. Another important component of Input/Output module is the parser for meta-data files, which has been implemented using the ANother Tool -for Language Recognition(ANTLR)\cite{Parr1995, Schaps1999} syntax. +for Language Recognition (ANTLR)\cite{Parr1995, Schaps1999} syntax. The Molecular Mechanics module consists of energy minimization and a wide variety of integration methods(see -Chap.~\ref{chapt:methodology}). The structure module contains a +Chapter.~\ref{chapt:methodology}). The structure module contains a flexible and powerful selection library which syntax is elaborated in Sec.~\ref{appendixSection:syntax}. The top layer is made of the main program of the package, \texttt{oopse} and it corresponding @@ -62,7 +62,7 @@ Sec.~\ref{appendixSection:hydrodynamics}) \textit{etc} Sec.~\ref{appendixSection:StaticProps}), \texttt{DynamicProps} (see Sec.~\ref{appendixSection:DynamicProps}), \texttt{Dump2XYZ} (see Sec.~\ref{appendixSection:Dump2XYZ}), \texttt{Hydro} (see -Sec.~\ref{appendixSection:hydrodynamics}) \textit{etc}. +Sec.~\ref{appendixSection:hydrodynamics}). \begin{figure} \centering @@ -86,8 +86,8 @@ OOPSE}\cite{Meineke2005} and PROTOMOL\cite{Matthey2004 one of the latest advanced techniques to emerge from object-oriented community, design patterns were applied in some of the modern scientific software applications, such as JMol, {\sc -OOPSE}\cite{Meineke2005} and PROTOMOL\cite{Matthey2004} -\textit{etc}. The following sections enumerates some of the patterns +OOPSE}\cite{Meineke2005} and PROTOMOL\cite{Matthey2004}. +The following sections enumerates some of the patterns used in {\sc OOPSE}. \subsection{\label{appendixSection:singleton}Singletons} @@ -96,7 +96,7 @@ software design, such as lifespan control \textit{etc} instantiation of a class to one object, but also provides a global point of access to the object. Although the singleton pattern can be implemented in various ways to account for different aspects of the -software design, such as lifespan control \textit{etc}, we only use +software design, such as lifespan control, we only use the static data approach in {\sc OOPSE}. The declaration and implementation of IntegratorFactory class are given by declared in List.~\ref{appendixScheme:singletonDeclaration} and