Interactive Menu-driven Graphics

All of the search functionality described above can be accessed in CSD Version 4 via an integrated set of interactive, graphical menus. These cover the numerical, text, unit-cell and bit-screen searches but were chiefly designed to simplify the encoding 

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This system incorporates an interactive menu-driven graphics interface for query construction in QUEST (Figure 3.3). The underlying Version 4 database also contains, for the first time, complete sets of at, -coordinates which permit the display of 2D chemical diagrams for each hit as it is located by QUEST. The PLUTO package is now being blended into QUEST so that, in later releases of Version 4, it will also be possible to examine interactively a 3 D plot of each hit in addition to the 2D representation of the chemical structure. Other facilities of Version 4 (subfiles, interface to GSTAT, etc.) are as for Version 3. 

An important approach to the graphic representation of molecules is the use of a connection table. A connection table is a data base that stores the available bond types and hybridizations for individual atoms. Using the chemical formula and the connection table, molecular stmctures may be generated through interactive graphics in a menu-driven environment (31—33) or by using a linear input of code words (34,35). The connection table approach may be carried to the next step, computer-aided molecular design (CAMD) (36). 

Any program developed in-house must be easy to use, or user-friendly. If the program has various options for input, analysis, computation, and output, then it must provide the user with a fast way to select them. To meet this need, the system is likely to be menu-driven. The peripheral interactive devices such as mice, joysticks, light pens, graphic tablets, and templates are helpful and often used to expedite the selection process. 

Cluster analysis is far from an automatic technique each stage of the process requires many decisions and therefore close supervision by the analyst. It is imperative that the procedure be as interactive as possible. Therefore, for this study, a menu-driven interactive statistical package was written for PDP-11 and VAX (VMS and UNIX) series computers, which includes adequate computer graphics capabilities. The graphical output includes a variety of histograms and scatter plots based on the raw data or on the results of principal-components analysis or canonical-variates analysis (14). Hierarchical cluster trees are also available. All of the methods mentioned in this study were included as an integral part of the package. 

The computer package developed for the ammonia reactor (Elnashaie and Alhabdan, 1989b) is an interactive easy-to-use package with a user friendly interface. It is a menu-driven input procedure for the input parameters and output results in graphical and tabular forms. It comprises the following sections. 

A menu-driven interactive graphics software system is available for computer platforms operating under UNIX,... 

ATTACH and DRAW. The DRAW menu provides interactive graphical molecule input and editing. For command-driven molecule input and editing, the ATTACH menu is provided. Both of these menus rely on the Chemical Edit facility of MACCS-II. Molecules drawn with these menus may be used with the SEARCH, REGISTER, and PLOT operations described below. 

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