Gnuplot program

The software, written in Visual Basic, finally calculates and stores KBl, Sr, and ps/as well as the corresponding volume (or reference state, see next section) corrected quantities, for a lattice of composition points which can be read by the freeware GNUPLOT program to plot them as surfaces over the triangular domain. 

The following programs were used to produce draft copies of the manuscript and diagrams Microsoft Word (Microsoft Corp.), Gnuplot (T Williams and C Kelley), Kadeidagraph (Abelbeck Software), Chem3D (CambridgeSoft Corp ) and Microsoft Excel (Microsoft Corp.). 

T. Williams and C. Kelly, GNUPLOTt An Interactive Plotting Program. E-mail pixarlinfo-gnuplot ucbvax.berkley.edu. 

Williams T, Kelley C (2013) Gnuplot an interactive plotting program. http //www.gnuplot.info. Last Accessed 10 Dec 13 Marvin was used for drawing and displaying chemical structures, Marvin 9.22.0, 2014, ChemAxon. http //www.chemaxon.com... 

Molecular Sophe employs a data directory to store all of the information associated with a particular simulation, including the input file for the computational program, Sophe, and all of the input and output spectra. This simplifies the organization of simulations. The Spectra Form (Fig. 30) allows the import of an experimental spectrum into the Molecular Sophe data directory and the export of simulated spectra from this directory. A title for the experiment can also be added that is added to the resultant simulation spectrum. The user can also choose the file type (Be3st and ESP Bruker formats) of the spectram to import into the data directory and the output file format (Be3st and ESP Bruker formats, Gnuplot, Image Plot, Postscript, and Openinventor). 

For the work in subsequent chapters it is highly recommended that the reader has available a computer with the Lua programming language so the code developed can be exercised and extended. In addition it is highly recommended that the user has the SciTE text editor and the gnuplot software available for use with the example code. All of this software is freely available and Appendix B discusses the software supplied on CD with this book. 

The user ean select any other desired directory and for discussion purposes this directory will be referred to as the TopDir. The user can simply copy any of the programs on the software disk into this TopDir, such as the EasyMesh and gnuplot directories. For reference a brief description of the software in the supplied directories is ... 

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