<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN"> <!--**************************************************************************** * * * Viewmol * * * * N O D E 1 9 . H T M L * * * * Copyright (c) Joerg-R. Hill, October 2003 * * * ******************************************************************************** *--> <html> <head> <title>10.1 The atom module</title> <META NAME="description" CONTENT="10.1 The atom module"> <META NAME="keywords" CONTENT="viewmol"> <META NAME="resource-type" CONTENT="document"> <META NAME="distribution" CONTENT="global"> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <link rel="STYLESHEET" href="viewmol.css"> <link rel="first" href="viewmol.html"> </head> <body> <H2><A NAME="SECTION0001010000000000000000"> 10.1 The <TT>atom</TT> module</A> </H2> <dl><dt><b><a name="l2h-1"><tt class="function">getElement</tt></a></b>() <dd> Returns the <code>element</code> object for an atom. </dl> <dl><dt><b><a name="l2h-2"><tt class="function">coordinates</tt></a></b>(<big>[</big><var>x, y, z</var><big>]</big>) <dd> Sets or returns the Cartesian coordinates for an atom. If <var>x</var>, <var>y</var>, and <var>z</var> are given as doubles the Cartesian coordinates are set to <var>x</var>, <var>y</var>, and <var>z</var>. Otherwise a tupel with the x, y, and z coordinates and the name of an atom is returned. </dl> <dl><dt><b><a name="l2h-3"><tt class="function">radius</tt></a></b>(<big>[</big><var>rad</var><big>]</big>) <dd> Sets or returns the Van der Waals radius for an atom. If <var>rad</var> is given it has to be a double. The Van der Waals radius is measured in Ångstrøms. </dl> <dl><dt><b><a name="l2h-4"><tt class="function">radiusScaleFactor</tt></a></b>(<big>[</big><var>scaleFactor</var><big>]</big>) <dd> Sets or returns the scale factor for the radius of an atom. If <var>scaleFactor</var> is given it has to be a double. The scale factor must be greater than or equal zero. </dl> <dl><dt><b><a name="l2h-5"><tt class="function">neutronScatteringFactor</tt></a></b>(<big>[</big><var>factor</var><big>]</big>) <dd> Sets or returns the neutron scattering factor for an atom. If <var>factor</var> is given it has to be a double. The neutron scattering factor must be greater than or equal zero. </dl> <dl><dt><b><a name="l2h-6"><tt class="function">name</tt></a></b>(<big>[</big><var>name</var><big>]</big>) <dd> Sets or returns the name of an atom. If <var>name</var> is given it has to be a string. The maximum length of the string is eight characters. </dl> <dl><dt><b><a name="l2h-7"><tt class="function">replace</tt></a></b>(<var>elementSymbol</var>) <dd> Replaces the atom with an atom of element <var>elementSymbol</var>. <var>elementSymbol</var> has to be a string and a valid element symbol. </dl> <dl><dt><b><a name="l2h-8"><tt class="function">delete</tt></a></b>() <dd> Deletes this atom. Note: Atoms cannot be deleted using Python's <code>del</code> operator since Python works on V<SMALL>IEWMOL</SMALL>'s data structures. </dl> <P> <p><hr> <ADDRESS> <a href="mailto:joehill@users.sourceforge.net"><i>Jörg-Rüdiger Hill</i></a> Fri Oct 31 14:19:21 CET 2003 </ADDRESS> </BODY> </HTML>
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