Software development file

All CD s are stored in a CD-jukebox (100 CD s per jukebox), and are accessible to all HP9000 workstations under HP-UX 9.05 via the fXOS software (Ixos-Jukeman VI.3b). The Ixos-Jukeinan software has a slow time response for filenames searches on the jukeboxes. This problem has been encompassed. Laborelec has developed a dedicated static database software. This database is loaded once for all after burning and verifying CD s. All CD s are read from the jukebox and all the filenames are saved in this database. One jukebox can contain more than 65.000 records. This dedicated software retrieves files from jukebox almost instantaneously. 

All the viscoelastic measurements were carried out in the Rheometrics Dynamic Spectrometer RDS-770 at a frequency of 1Hz, a strain of 0.1%, and a temperature range of -140° to 140°C incremented every 2 degrees. The Texas Instrument Terminal Silent 700 was tapped to provide a hookup to an IBM 308X main frame computer located some miles away. The output of the Rheometrics unit was converted to a data file to be used in conjuc-tion with SAS (1). All statistical manipulations, software developments, and the necessary graphics that are reported here were carried out with the aid of SAS. 

Files can often reach several gigabytes in size. While several software developers are actively working to address this issue, it is recommended that a dedicated workstation be made available solely for viewing and image processing of scan data. 

Besides those listed here, other molecular modeling programs are being developed in academic and industrial laboratories around the world. However, because availability, documentation, and degree of support of these other programs are highly variable, it is impractical to include them all. More and more frequently, computational chemists transfer nonproprietary software via file transfer protocol (ftp) or electronic mail over Internet, Bitnet, and similar networks of computers. In these situations, the cost to the individual is nothing but reliability of the software and level of support can be uncertain. 

Many file formats have been designed for connection tables, usually by software developers who need some means to save a chemical structure to a disk file. None of these can be considered ideal, though the de facto industry standard has for many years been the Molfile and its associated formats and variants, developed by MDL (subsequently acquired by Symyx Inc., and now part of Accelrys ) Figure 6.4 shows an example. Most formats are... 

Databases are not introduced in the computation program but accompany it in an individual file, which allows changing or amending their content without any damage to the modeling process itself. The reason for this is that not even one of these databases is complete and absolutely reliable. Their content reflects the state of knowledge of their parameters as of the moment of program software development. For this reason critical evaluation of the completeness and databank content reliability is necessary. The user has the opportunity to renew or amend it. 

Backup, archive, disaster recovery Release control Control of development bureau operating systems and hardware Control of customer specific configuration/bespoke software Command files Control of packaged solutions, e.g., DocSolutions ... 

The user-customised software approach places the responsibility on the customer for the creation of an integrated system through the availability of software tools such as subroutine libraries, built-in procedural programming languages, and standard formats for file export and inport. The success of this approach is dependent on the software development resources available locally and the quality of the customisation tools provided with each package to be integrated. 

On the other hand, software development is underway to use the information stored by the textual and graphical inputs for different purposes rather than just printing them. We decided to build a base file which will keep all the information that is contained in the different input sources. From this base file several sorts of output may be derived later. 

A special feature in this book is the inclusion of the Hansen solubility parameter theory that can be used to classify solvents in terms of their nonpolar, polar and hydrogen bonding characteristics. Use of the Hansen solubility parameter theory will allow the worker to systematically search for a solvent substitute or determine the solubility of a resin/polymer in a certain solvent or solvent blend. The files necessary to construct computer spreadsheets that can utilize the Hansen solubility parameter theory are included with this book. The useful spreadsheet files on a computer disk are included in a plastic pocket on the back inside cover of the book. These files can be used on an IBM-compatible computer with Lotus 123 (or Excel) software. These computer spreadsheets were developed in the Lotus 123. WKl file format. The data files can be used with the Lotus 123 Version 5.0 for Windows, the Microsoft Excel Version 5.0 for Windows or any earlier version of the spreadsheet software. The files can also be translated into the Macintosh Excel format if the correct version of Excel is available. The coating industry will find the information on solvent substitution using the Hansen solubility parameter theory of particular interest. The use of computer spreadsheets to compare the solubility envelope of the polymer with likely solvent candidates has been very helpful to the author in past work and others in the coating in selecting substitute solvents or solvent blends. The Hansen solubility parameter values for 166 resins and polymers and 289 solvents are listed. 

The attention of software developers and users is drawn to current problems in redirecting all data input to be read from files and in allowing alternative entry points which avoid repeated initialisation. They are urged to make more use of the Standard Molecular Data (SMD) format for transfer of structure data. 

The issue of transferring data between separate modules should become less of a problem as the SMD file format is refined and reaches wider acceptance. It is essential that software developers should allow for their programs to be used in other than stand-alone fashion, by allowing for input or output in this common structural representation, at least as one alternative. A whole range of processing modules can be envisaged (such as those in Figure 5) which could be combined at will, and which should be in the public domain. 

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