Free Software by William F. Polik
WebMO 3.00 - WWW Computational Chemistry Software (by Jordan R. Schmidt and William F. Polik). WebMO is a World Wide Web-based interface to popular computational chemistry packages. WebMO permits users to draw chemical structures in a 3-D editor, run various calculations, and view numerical and graphical results (energies, structures, partial charges, bond orders, vibrational modes and spectra, NMR shifts and spectra, etc.) all from within a web browser. The WebMO interface is simple enough for teaching computational chemistry at the undergraduate level, yet flexible enough for research. WebMO provides support for Gaussian 94/98, MOPAC 6/7/2000, and GAMESS. WebMO can be installed on nearly any unix or Linux system and is available for free from its homepage at www.webmo.net. The WebMO home page also has a working demo and many classroom-tested exercises for teaching computational chemistry.
Discus 3.10 - WWW
Discussion Board Software (by Kevin W. Paulisse and William F. Polik).
Discus is a moderated discussion board software package. It is a
collection of carefully integrated CGI scripts that are used to host a
discussion board on the WWW. It has a simple, attractive, and intuitive
user interface. Powerful administration capabilities are performed
by moderators with a web browser. There are currently over 30,000 registered implementations
of Discus for a wide variety of applications: classroom discussions, electronic
conferences, discussion forums, etc. Discus is written in
Perl and runs on unix, Windows NT, and Windows 9X computers. It is free from its
homepage at www.discusware.com/discus
. The Discus home page also has a working demo and links to sites
currently using Discus.
Turbo
Graphic Tools 5.00 - Turbo Pascal Graphics Library (by William
F. Polik). Turbo Graphics Tools is a graphics library for Turbo Pascal
programs. It overcomes the hardware differences of the CGA (640x200),
EGA (640x350), VGA (640x480), Hercules (720x348) graphics adapters and
Hewlett-Packard Graphics Language (HPGL) plotters (10000x7200). Turbo
Graphic Tools is intended for programmers wishing to write transportable
DOS graphics programs in Turbo Pascal 4.0 or higher. Features include:
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Full graphics library with point, symbol, circle, and line drawing, arbitrary
text placement, text input, user defined coordinate systems, area filling,
windows, clipping, support for multiple graphics pages, screen dump
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The same compiled program will run on any personal computer - the software
determines the hardware configuration and selects the graphics mode offering
the highest resolution and most colors
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Graphic images can be printed in publication quality resolution on any
Hewlett-Packard plotter or LaserJet III or higher printer
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Full source code, useful examples, and complete documentation are included
Plot
- Plotting, Data Analysis, and Printing Programs (by William F. Polik).
Three compiled DOS programs for plotting (x,y) data, interactively analyzing
data, and peak fitting. The programs include:
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Plot - Data plotting program using Turbo Graphic Tools; capable of producing
HPGL output
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HPGL - Sends HPGL files created by Plot to a Hewlett-Packard LaserJet III
or higher
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Splot - Interactive version of Plot; capable of printing on a Hewlett-Packard
LaserJet III or higher
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Demo - Batch file to plot some demonstration data using Plot and Splot
Paslib
- Turbo Pascal Procedures and Functions (by William F. Polik).
Useful utilities and scientific procedures which are not included in Turbo
Pascal. Source code provided. Routines include:
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keystroke processing routines
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time function
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input and output filename routines
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directory listings
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even and odd functions
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complex number support
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polynomial fits
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integer and noninteger power functions
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forward and inverse Fourier transform
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matrix inversion
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1-D and multi-dimensional non-linear curve fitting
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eigenvalue and function determination
PCSCAN
3.6 - Instrument Scanning and Data Acquisition Software (by Rychard
J. Bouwens and William F. Polik). This software package controls
a scanning instrument, such as a laser or monochromator, and acquires data
using popular analog-to-digital converter boards. It is written in
Turbo Pascal 6.0 and treats the scanning instrument and data acquisition
board as objects and their functionality as methods. This approach
allows for easy replacement of one type of instrument with another within
the program. These programs are used within the Polik research group
for recording fluorescence excitation (FE) spectra with lasers and dispersed
fluorescence (DF) spectra with monochromators. Supported hardware
include:
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Lasers: Lumonics HyperDye-300; Lambda-Physik FL-2000 series with
ScanControl; Spectra-Physics PDL; Laser Photonics DL, LN-102, and LN-107;
pulse driven devices, e.g., stepper motors
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Monochromators: McPherson EU-700, Spex 1700, Spex 1250M; pulse driven
devices, e.g., stepper motors
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Frequency Doublers: Laser Photonics DX-2; pulse driven devices, e.g.,
stepper motors
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TTL Pulse Boards: Keithley-Metrabyte PIO-24
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Analog-to-Digital Boards: Keithley-Metrabyte DAS-8PGA, Data Translation
2801
Numerical Analysis Programs.
Specialized software is available upon request for the analysis of
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Rotational spectra of asymmetric top molecules (Watson A and S type Hamiltonians)
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Highly mixed vibrational states of polyatomic molecules (Multi-Resonant
Hamiltonian)
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Polyad quantum numbers from molecular resonances (Single Value Decomposition)