Dec 272017
 
This is a program to display and rotate a molecule under Windows 3. The program reads a datafile with atomic coordinates and display a molecule.
File MOLWIN20.ZIP from The Programmer’s Corner in
Category Science and Education
This is a program to display and rotate a molecule under Windows 3. The program reads a datafile with atomic coordinates and display a molecule.
File Name File Size Zip Size Zip Type
C60.XYZ 2775 254 deflated
MOLWIN.EXE 190642 61123 deflated
README.TXT 4581 2136 deflated

Download File MOLWIN20.ZIP Here

Contents of the README.TXT file


WinMol - Display a molecule for Windows 3.0 & 3.1

Copyright (C) 1993 Pavel V. Ganelin
All Rights Reserved.
Version 1.1a


Introduction
-----------

This is a program to display and rotate a molecule under Windows 3.
The program reads a datafile with atomic coordinates and display a molecule.
You can't edit the picture but you can rotate the molecule. The format of
the datafile is described below. There is one example enclosed (c60.xyz).



XYZ format (subset!).
----------

Short descripiton of the subset of XYZ format used in the program.

The first line -- N, the number of atoms .
The second line -- comment ( molecular name and so on.)
N lines -- atomic coordinates. Each line has four fields. The first
one is the atomic number or chemical symbol
plus optional number after the symbol without
any space between them (i.e "C1" not "C 1")
The following three fields are Cartesian coordinates in
angstroms.

As you can see there is no information about bonds in XYZ file.
The bonded atoms are found based on the rule:

covalent radius 1 + covalent radius 2 > distance12 * BondFudge
Default value for BondFudge is 1.12. (see also acknowledgement)


Files
-----

In this package only binaries are distributed

readme.doc -- this file
molwin.exe -- Windows 3.0 executable.
c60.xyz -- XYZ file for C60.

The source is available upon request directly from the author by E-mail.
You can distribute it further (see licensing below) but I do not want it
to be uploaded to the electronic archives (though do not restrict you
to do it).


Menu
----
File
Open -- read the XYZ file
Edit
Copy -- copy the picture to clipboard
Options
Show Hydrogens -- Binary switch. When on ( default ) the hydrogen would
would be drawn.
Bonds Only -- Binary switch. When off (default) the spheres
represente atoms. When on only bonds are shown.

Rotate Axis -- Select an axe to rotate about.
Default value is Z-axis.

Z
/ \
| / Y
| /
| /
.-----------------> X

Setup
BondFudge -- value used to find bonded atoms
BondWidth -- the width in screen pixels at which bonds are drawn
SphereFactor -- atom is drawn as a sphere with radius
wan der Waaal radius * SphereFactor / 100 .


Help -- Display brief help.
About -- Display copyright information.

Left & right mouse click
-- rotate the molecule about the selected axis
if you press the button and keep it the molecule
will go on rotation.





Bugs and limitation.
--------------------

The program does not check correctness of the XYZ data file.
Number of atoms 200
Maximum atomic number 103 (Lr)

The program does not draw a good picture if spheres overlapes, thus
the value of SphereRadius > 60 is not recomeneded.


News ( compare with the previous release)
----
1. The table of the elements has been expanded up to Lr (#103) (previous 46)
2. Icon to repsent the program. (the methane molecule)
3. If you press the button and keep it you will get the animation.
4. The possibility to modify default parameters in setup menu.
5. Copy picture to the clipboard.


Licensing
---------
Copyright (c) 1993 Pavel V. Ganelin
All rights reserved.

Redistribution and use in source and binary forms are permitted
provided that the above copyright notice is duplicated in all such
forms and that any documentation, advertising materials, and other
materials related to such distribution and use acknowledge that the
software was developed by Pavel V. Ganelin.

THE SOFTWARE IS PROVIDED ``AS IS'' AND WITHOUT ANY EXPRESS OR
IMPLIED WARRANTIES, INCLUDING, WITHOUT LIMITATION, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE.


Acknowledgement.
-----------------

I decided to write the program when I looked at the Xmol package.
The latter is written by Carolyn Wasikowski & Stefan Klemm,
Minnesota supercomputer center. It has more features but works
for Xwindows only.



Bug report.
_____________

Please report any bugs or problems to:
(suggestions are welcomed)
(Text corrections are welcomed too! As you can see English is not my
native language)


Pavel V. Ganelin
Dep. Of Chem. Catholic Univ. of America
Washington, DC , 20064

Internet: [email protected]


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