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<H1><A NAME="SECTION000140000000000000000">
Programming Your Own Output Filter</A>
</H1>
V<SMALL>IEWMOL</SMALL> can be easily adapted to write files in any format. All you have
to do is to write a new output filter which formats the data provided by
V<SMALL>IEWMOL</SMALL>. These output filters are stand-alone programs and can be written
in every programming language you want. Examples in awk are included.
<P>
The output filter has to accept the following data from its standard input and
write them to a file whose name is given as a command line parameter to the
filter. V<SMALL>IEWMOL</SMALL> passes the following data groups to the output filter:
<UL>
<LI>the unit cell (if present) is sent in the following format (a, b, and
c in atomic units, the angle in degrees)
<PRE>
$unitcell a b c alpha beta gamma
</PRE>
</LI>
<LI>the Cartesian coordinates are sent in the following format (in atomic
units)
<PRE>
$coord
x1 y1 z1 symbol1
x2 y2 z2 symbol2
...
</PRE>
</LI>
<LI>the bond information is sent in the following format
<PRE>
$bonds
atom1 atom2 bond_order
...
</PRE>
where <code>atom1</code> and <code>atom2</code> are the numbers of the atoms
according to the list in <code>$coord</code> which form the bond.
<code>bond_order</code> is the actual order of the bond, -2 if the
bond is part of a conjugated system, or -1 if it is a hydrogen bond.
</LI>
</UL>
<code>$end</code> is passed to the output filter as last line.
<P>
<BR><HR>
<ADDRESS>
<A HREF="mailto:joehill@users.sourceforge.net"><I>Jrg-Rdiger Hill</I></A><BR>Sun Dec 10 17:38:35 MET 2000
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