Analyzing and comparing the performance of two real-time playback systems.

A technique used in animated computer graphics involves the use of real-time playback. This method is used when it is not possible to display frames of display code in real-time. Instead, frames are compiled in advance at non realtime rates, saved in secondary storage, and played back at desired realtime speeds. The basic design and operation of two such systems will be considered. The more powerful of the two is built upon an Evans and Sutherland picture System I and utilizes animated vector graphics. The other playback system is built upon a Terak micro computer display and represents an example of rudimentary raster graphics animation. The synchronization, buffering, blocking and man-machine interfaces of both systems are detailed thus spotlighting their operational behavior. A comparison of the two systems show: that similarities in the logical organization of each system exist; that both systems are input bound; and both require their image files to be built on other computer systems. The differences in the performance of the two systems can be attributed to technological differences between the two systems; the retrieval rates of their respective disk subsystems; and differences in the intent and purpose behind the design of each machine. The systems are demonstrated by applying them to chemical modeling. It is determined that playback is a useful technique for examining complicated sequential situations or for providing the concise and convenient representation of large amounts of data.

Calculating the electrostatic potential of molecular models with separate evaluations by conventional, vector, and array processors.

A simple computational scheme for estimating the electrostatic potential about molecular models of moderate size is given. The large amount of calculations required for the evaluation of the hypersurface lends itself to treatment by high speed, unconventional computing machines. The essence of these calculations lies in Coulombic interactions that are computed between hypothetical proton test probes positioned in a gridded region surrounding the model and the partial electrostatic charges (CNDO/2) of each atom in the model. A specific scientific application is discussed which involves the recognition of amino acids and nucleotide bases. Three different evaluations of the potential hypersurface within the context of this approach were made. The first was performed on a VAX 11/780 which is a general purpose machine widely used in the scientific community; the second was performed using a pipelined Vector Processor, the FPS AP-120B; and the third by a processor array, the ILLIAC-IV. A comparison of the architectures and processing speeds of each class of machines is made. The computing power observed is consistent with the design and purpose of each machine. Also discussed are methods for displaying the vast amount of data that result from such calculations. It is determined that computer graphics offers an effective means for extracting information from large amounts of data. Finally, the scientific value of the calculations are briefly discussed. If caution is applied to interpreting the results, then the electrostatic potential (EP) mappings can be useful in identifying sites of potential chemical interactions.

Interactive display of molecular models using a microcomputer system.

An interactive graphics display system (IGDS) which presents perspective views of wire frame models is described. The display unit is a microprocessor driven TERAK 8510a system with a grid of 320 . 240 points. A brief discussion of the hardware is given. While the system is quite general - it can draw a perspective view of any type of wire frame model - emphasis here is on molecular models. The graphics software has been written in UCSD PASCAL. The program employs traditional computer graphics algorithms available in the literature, The data structure used by the program was designed to occupy minimal disk storage space. Data files can be constructed locally or can obtained through a communications link with with a central computer facility. Despite the inherent slowness (due to matrix operations being performed by the software calculations rather than hardware), the low cost of the system suggests general applicability. The program is easy to use, interactive, and produces good results from systems up to 200 points.

Elements of a DNA-polypeptide recognition code: electrostatic potential around the double helix, and a stereospecific model for purine recognition.

A model for stereospecific complex between a polynucleotide double helix and a twisted beta-ribbon type polypeptide is described. The beta ribbon lies in the major groove with alternate side chains pointing toward the interior of the groove. The base-amino acid complementarities are: Arg, G and Asn or Gln, A. It is shown that this complex can: (a) distinguish between G and A in homopolar sequences; (b) the complex is stabilized by approx. 6 Kcal/mole per hydrogen bond per base pair; (c) the required backbone conformation is in the permitted range of Ramachandran plots.