1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
|
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">
<!--****************************************************************************
* *
* Viewmol *
* *
* N O D E 1 8 . H T M L *
* *
* Copyright (c) Joerg-R. Hill, December 2000 *
* *
********************************************************************************
*-->
<!--Converted with LaTeX2HTML 99.2beta8 (1.46)
original version by: Nikos Drakos, CBLU, University of Leeds
* revised and updated by: Marcus Hennecke, Ross Moore, Herb Swan
* with significant contributions from:
Jens Lippmann, Marek Rouchal, Martin Wilck and others -->
<HTML>
<HEAD>
<TITLE>The atom module</TITLE>
<META NAME="description" CONTENT="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=iso-8859-1">
<META NAME="Generator" CONTENT="LaTeX2HTML v99.2beta8">
<META HTTP-EQUIV="Content-Style-Type" CONTENT="text/css">
<LINK REL="STYLESHEET" HREF="viewmol.css">
</HEAD>
<BODY LANG="EN" BGCOLOR="#FFFFFF">
<H2><A NAME="SECTION00091000000000000000">
The <TT>atom</TT> module</A>
</H2>
<dl><dt><b><a name='l2h-1'><tt class='function'>getElement</tt></a></b> ()
<dd>
Returns the <TT>element</TT> object for an atom.
</dl>
<P>
<dl><dt><b><a name='l2h-2'><tt class='function'>getCoordinates</tt></a></b> ()
<dd>
Returns a tupel with the x, y, and z coordinates and the name of an atom.
</dl>
<P>
<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>
<P>
<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>
<P>
<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>
<P>
<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>
<P>
<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>
<P>
<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 <TT>del</TT> operator
since Python works on V<SMALL>IEWMOL</SMALL>'s data structures.
</dl>
<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
</ADDRESS>
</BODY>
</HTML>
|
