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A Quick Guide to B&S 3.7.1
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1997-12-11
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Quick Guide to
Ball & Stick 3.7 Demo
System Requirements
Ball & Stick will run on Macintosh Plus and later models. All features
are fully functional in the demo version with the following limitations:
40 atoms per file and printed pages are superimposed with a banner.
Ball & Stick 3.7 requires system 7.0 or later. To view the demo movies
which come on separate disks QuickTime™ version 1.5 or later and
MoviePlayer 1.1 or later are required.
Ball & Stick 3.7.1 DEMO requires System 7. and is System 8 compatible
B&S3.71DEMO will run on all Macintosh computers from MacPlus upward
including the PowerPC
The full release of Ball & Stick 3.7 contains a so-called fat binary,
which runs at maximum speed possible on both 68K and PPC Macintosh
computers. There is also a a special version taking advantage of the math
co-processor available in some 68K Macintosh models. This is included only
in the full release.
Installation Procedure
Ball & Stick is easy to install:
1. Lock the original disk (if it is not locked already).
2. Copy all of the files to a folder on your hard disk.
3. Move the files B&S.settings and B&S.lib into the Preferences folder
in the System folder. The settings file is used to
load the default program settings and atom definitions at startup time.
Startup
Double-click on the Ball & Stick application icon. You will be prompted to open
a coordinate file. Choose one of the files from the data examples folder. After
you have started the application, you may open files from the file menu. You
may have two files open at one time.
NEW functionality in Ball & Stick 3.7 (partial list):
B&S 3.7 runs native on the PowerMacintosh and Macintosh Computers from the Macintosh Plus upward.
Custom highlighting of a Selection has been added to the Customize menu
New Selection Dialog (by range, by residue) and a Select Inverse menu item for more flexible selections.
Automatic file recognition and import have been improvedExport of Molfiles that are Chemintosh compatible.
A distance matrix (in spreadsheet compatible format) may be exported via a new item in the Export menu.
Optional saving of bond lists in PDB files.
A new option allows the calculation of bondlists from files without bond information to be supressed. (see Preferences Dialog)
General speedup of all operations on all platforms.
Tremendous speed increase when running on PowerPC
One more decimal digit is reported for atom coordinates.
To introduce you to Ball & Stick here are a few operations for you to try.
Rotating the molecule
Select the Transform menu and Rotate(mouse).
Hold down the mouse inside the circle and drag to rotate.
Select Rotate around axis and choose an axis. This rotation may be repeated by
pressing the <enter> key.
Selecting atoms
You may highlight an individual atom by clicking on it with the mouse. To
select more than one, hold down <shift> key while clicking on the atom.
Double-click on a selected atom to display the control window.
This gives quick access to the following commands:
rotation
xy-translation
xz-translation
distance change (2 or more atoms selected)
angle change(3 or more atoms selected)
torsion change (4 or more atoms selected)
+ zoom-in
- zoom-out
Highlighting
After selecting two or more atoms choose the Highlight Selection command in the
View menu. Select a color and hit Ok.
Display Model
Change the type of display to whatever you prefer from the Model menu. The
overlay skeleton, labelling and depth-shading may be toggled on and off.
Customizing
Use View menu to customize the background in Change Background. Change to black
by dragging the cursor down the vertical bar. Obtain a full-screen image with
Full Screen option.
The menu bar appears when you click the mouse in the menu region.
Try customizing the size, color and depth of shading of each of your atoms from
the View menu.
Real-time operations
Obtain a stereo image with the Stereo View option. Set up a series of rotations
with the File menu Rotation Animation option. Select the number of rotations
required and set to Screen Only. Select degree of rotation and watch you stereo
image rotate.
Clipping
Return to a single image (by selecting Stereo View again) and rotate the
molecule with the mouse (Transform menu) until it appears end on (looking into
the screen). Select View menu Front & Back Clipping to obtain a set of images
from three angles. Drag the grey areas until you have isolated a small section
of the molecule and select. You will now have a clipped region which you can
easily manipulate. This is useful for dealing with large molecules. To perform
several manipulations without updating the image each time you can first select
Freeze Display.
Automatic Format Recognition
Ball & Stick is able to analyze data files and extract the catesian, internal or
unit cell coordinates from many popular formats. Only if automatic recognition
fails, which may be due to a confusing title line in some formats you can use the
Import command described below.
Import files
To see what types of file format you can import go to File, Import and view the
options. Among these you will find the Cambridge Structural Database and
Protein Structure Databank (Brookhaven) formats.
Export files
To see what types of file format you can export go to File, Export and view the
formats supported.
Building of new structures
Select File, New. If you have correctly installed the example B&S.lib file provided
the item Load Fragment in the Build menu is active now. Select Build, Load Fragment,
ethyl- and an ethyl fragment will be loaded. Now choose Build, Merge Fragment, phenyl-.
Click Ok in the next dialog and ethylbenzene will appear on your screen.
You can center it on the screen by selecting Transform, Center.
The full version of Ball & Stick includes a library of basic organic fragments,
a library of amino acids and a structure collection of 200+ important organic
and pharmaceutical chemicals.
If you want to know more about Ball & Stick please contact:
Norbert Müller
Institut für Chemie
Johannes Kepler University
A-4040 Linz, AUstria
Tel: +43 (0)732 2468 746 Fax: +43 (0)732 2468 747
e-mail: norbert.mueller@jk.uni-linz.ac.at
Web: http://ocwww.chemie.uni-linz.ac.at/mueller/mueller.html
Currently (Oct. 1997) a free updater for B&S 3.7 is posted on this web site,
which makes B&S compatible with MacOS8.
The full package includes a universal Mac (MacPlus and newer) version
which is accelerated for the PowerPC.
The license is given for use on a single computer at a time.
Registered users can also obtain pre-release versions free for one year
after purchase.