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Chemtool Version 1.1.1
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Thomas Volk 30.Jun.1998
Chemtool is a program for drawing organic molecules easily and store them as
a X bitmap file. It runs under the X Window System and is written with the
Athena Widget Set.
----------------------> Usage:
This program is very simple to use. You can find out most things
by yourself.
Drawing of bonds:
Bonds can be drawn in 4 different angle settings (hexagon with 30deg. intervals,
two pentagons with 72deg. intervals (different orientation), and a 45deg. octagon).
All bonds are initially drawn as single lines that can be converted to other
types later.
Setting bond style:
In bond style mode, clicking on any bond in the diagram cycles its representation
through the sequence
- double bond
- double bond (shorter line on the other side)
- centered double bond
- triple bond
- wedge-shaped bond
- dashed wedge-shaped bond
- single bond.
Inserting text:
Text written into the text box can be positioned with the cursor and may
appear left, middle or right-aligned in the drawing.
There are two special characters to be used for sub- and superscripting
the following character:
'^' to shift up (e.g. N^+)
'_' to shift down (e.g. CH_3)
The special character '@' switches to symbol mode, which uses the standard
X11 symbol font. All alphabetic keys produce the corresponding greek
characters in this mode, and several other symbols are available if their
standard latin1 equivalents are already mapped onto the keyboard:
yen -> infinity
hyphen -> uparrow
macron -> downarrow
The symbols 'plusminus' and 'registered' (trademark) are already in the
standard font, although they are not normally available on the keyboard.
Use the following command to make these available, or add the declarations
to your .Xmodmaprc :
xmodmap -e 'keycode 27 = r R registered' \
-e 'keycode 32 = o O yen' \
-e 'keycode 33 = p P plusminus' \
-e 'keycode 30 = u U hyphen' \
-e 'keycode 40 = d D macron'
(this leads to AltGr-P = plusminus, AltGr-R = registered in normal mode and
AltGr-O = infinity, AltGr-U = uparrow, AltGr-D = downarrow in symbol mode).
When you want to use symbols as sub- or superscripts, place the sub- or
superscripting character before the '@' character, e.g. K_@a .
Spaces in the text must be entered as backslash characters (e.g. '-\H_2O').
Centering:
If there is not enough space for your molecule you can
put it in the middle of the sheet with the center button.
Exporting to foreign formats:
You can export your molecules as an X bitmap, a postscript file, an input file
for Brian Smith' XFig program or in the PicTeX format. The PicTeX and Postscript
output functions rely on the fig2dev program from the transfig package.
You can create the outputs in 3 different sizes according to the current zoom
scale.
To include the PicTeX-file in your LaTeX document, you will
need the pictex macro package.
Adding previously saved figures:
To 'Add' another molecule, one must first select the reference position on
the current molecule (or in its vicinity), on which the first atom of the
second structure will be superimposed. Note that the orientation of this
fragment will still be that in which it was saved, so the utility of this
function is somewhat limited in this version.
Hotkeys:
At the moment, only one 'hot key' is available - while drawing bonds, you can
can insert text by typing the 't'.
----------------------> Installation:
To build Chemtool type:
xmkmf
make
make install
----------------------> Dependencies:
The LaTeX output depends on the transfig package version 3.2.0
or later.
----------------------> Changes :
15.Feb.1998 I fixed a bug that sometimes crashed the program,
when one use the center or zoom function.
27.Feb.1998 Another (crash) bug was fixed.
28.Feb.1998 Adding new features :
export to xfig and PicTeX;
moving of objects;
12.Mar.1998 The LaTeX and xfig-output works with 3 different
zoom factors.
----------------------> Copyright:
For copyright see GNU General Public License. This software
comes with ABSOLUTELY NO WARRANTY.
----------------------> Author:
for newer Versions see file "ChangeLog"
Thomas Volk
Hauffstrasse 12
89077 Ulm
Germany
E-Mail: Thomas.Volk@student.uni-ulm.de
Webpage: http://www.uni-ulm.de/~s_tvolk
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