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
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
|
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head><meta http-equiv="Content-Type" content="text/html;charset=utf-8">
<title>internalcoord.h File Reference</title>
<link href="/site.css" rel="stylesheet" type="text/css">
<link href="doxygen.css" rel="stylesheet" type="text/css">
<link href="tabs.css" rel="stylesheet" type="text/css">
<script type="text/javascript" src="search/search.js"></script>
<link href="search/search.css" rel="stylesheet" type="text/css"/>
</head>
<body>
<!--#include file="header.html" -->
<!-- Generated by Doxygen 1.7.5.1 -->
<script type="text/javascript">
var searchBox = new SearchBox("searchBox", "search",false,'Search');
</script>
<div id="navrow1" class="tabs">
<ul class="tablist">
<li><a href="index.shtml"><span>Main Page</span></a></li>
<li><a href="pages.shtml"><span>Related Pages</span></a></li>
<li><a href="modules.shtml"><span>Modules</span></a></li>
<li><a href="namespaces.shtml"><span>Namespaces</span></a></li>
<li><a href="annotated.shtml"><span>Classes</span></a></li>
<li class="current"><a href="files.shtml"><span>Files</span></a></li>
<li><a href="examples.shtml"><span>Examples</span></a></li>
<li>
<div id="MSearchBox" class="MSearchBoxInactive">
<span class="left">
<img id="MSearchSelect" src="search/mag_sel.png"
onmouseover="return searchBox.OnSearchSelectShow()"
onmouseout="return searchBox.OnSearchSelectHide()"
alt=""/>
<input type="text" id="MSearchField" value="Search" accesskey="S"
onfocus="searchBox.OnSearchFieldFocus(true)"
onblur="searchBox.OnSearchFieldFocus(false)"
onkeyup="searchBox.OnSearchFieldChange(event)"/>
</span><span class="right">
<a id="MSearchClose" href="javascript:searchBox.CloseResultsWindow()"><img id="MSearchCloseImg" border="0" src="search/close.png" alt=""/></a>
</span>
</div>
</li>
</ul>
</div>
<div id="navrow2" class="tabs2">
<ul class="tablist">
<li><a href="files.shtml"><span>File List</span></a></li>
<li><a href="globals.shtml"><span>File Members</span></a></li>
</ul>
</div>
</div>
<div class="header">
<div class="summary">
<a href="#nested-classes">Classes</a> |
<a href="#namespaces">Namespaces</a> </div>
<div class="headertitle">
<div class="title">internalcoord.h File Reference</div> </div>
</div>
<div class="contents">
<div class="textblock"><code>#include <openbabel/babelconfig.h></code><br/>
<code>#include <stddef.h></code><br/>
</div><div class="textblock"><div class="dynheader">
This graph shows which files directly or indirectly include this file:</div>
<div class="dyncontent">
<div class="center"><img src="internalcoord_8h__dep__incl.png" border="0" usemap="#internalcoord_8hdep" alt=""/></div>
<map name="internalcoord_8hdep" id="internalcoord_8hdep">
<area shape="rect" id="node3" href="mol_8h.shtml" title="Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)..." alt="" coords="1963,83,2021,112"/><area shape="rect" id="node5" href="alias_8h.shtml" title="OBGenericData class to for atom alias data (e.g., in 2D drawing programs for "COOH")" alt="" coords="144,160,205,189"/><area shape="rect" id="node7" href="generic_8cpp.shtml" title="Handle OBGenericData classes. Custom data for atoms, bonds, etc." alt="" coords="5,237,104,267"/><area shape="rect" id="node9" href="depict_8cpp.shtml" title="2D depiction of molecules using OBPainter." alt="" coords="128,237,221,267"/><area shape="rect" id="node11" href="builder_8h.shtml" title="Class to build 3D structures." alt="" coords="439,160,516,189"/><area shape="rect" id="node13" href="atom_8cpp.shtml" title="Handle OBAtom class." alt="" coords="245,237,331,267"/><area shape="rect" id="node15" href="builder_8cpp.shtml" title="Handle OBBuilder class." alt="" coords="355,237,448,267"/><area shape="rect" id="node17" href="mol_8cpp.shtml" title="Handle molecules. Implementation of OBMol." alt="" coords="472,237,547,267"/><area shape="rect" id="node19" href="conformersearch_8h.shtml" title="Conformer searching using genetic algorithm." alt="" coords="621,237,768,267"/><area shape="rect" id="node21" href="forcefield_8h.shtml" title="Handle forcefields." alt="" coords="843,237,939,267"/><area shape="rect" id="node23" href="forcefield_8cpp.shtml" title="Handle OBForceField class." alt="" coords="749,315,861,344"/><area shape="rect" id="node25" href="grid_8h.shtml" title="Handle grids of values." alt="" coords="957,160,1016,189"/><area shape="rect" id="node28" href="grid_8cpp.shtml" title="Handle grids of values." alt="" coords="963,237,1037,267"/><area shape="rect" id="node30" href="griddata_8cpp.shtml" title="OBGenericData class to connect numeric grids (e.g., orbitals, electrostatic potential) to molecules..." alt="" coords="1061,237,1165,267"/><area shape="rect" id="node32" href="groupcontrib_8h.shtml" title="Handle group contribution algorithms." alt="" coords="1189,237,1307,267"/><area shape="rect" id="node34" href="isomorphism_8h.shtml" title="OBIsomorphismMapper class for finding isomorphisms." alt="" coords="1309,160,1427,189"/><area shape="rect" id="node36" href="align_8h.shtml" title="Perform a least-squares alignment of two molecules or two vectors of vector3 objects." alt="" coords="1464,237,1528,267"/><area shape="rect" id="node38" href="obmolecformat_8h.shtml" title="Subclass of OBFormat for conversion of OBMol." alt="" coords="1501,160,1637,189"/><area shape="rect" id="node40" href="xml_8h.shtml" title="Declaration of XMLConversion, declaration and definition of XMLBaseFormat and XMLMoleculeFormat." alt="" coords="1599,237,1657,267"/><area shape="rect" id="node42" href="optransform_8h.shtml" title="Operations to change molecules using a datafile of chemical transformations OBChemTsfm." alt="" coords="1712,160,1827,189"/><area shape="rect" id="node44" href="parsmart_8h.shtml" title="Daylight SMARTS parser." alt="" coords="1141,160,1235,189"/><area shape="rect" id="node47" href="parsmart_8cpp.shtml" title="Implementation of Daylight SMARTS parser." alt="" coords="1331,237,1440,267"/><area shape="rect" id="node49" href="pointgroup_8h.shtml" title="Brute-force point group detection." alt="" coords="1851,160,1955,189"/><area shape="rect" id="node51" href="pointgroup_8cpp.shtml" title="Brute-force point group detection." alt="" coords="1887,237,2007,267"/><area shape="rect" id="node53" href="query_8h.shtml" title="OBQuery, OBQueryAtom & OBQueryBond classes." alt="" coords="2029,160,2099,189"/><area shape="rect" id="node55" href="reaction_8h.shtml" title="Handle chemical reactions (i.e., lists of reagents and products)." alt="" coords="2123,160,2213,189"/><area shape="rect" id="node57" href="rotamer_8h.shtml" title="Handle rotamer list data." alt="" coords="591,160,679,189"/><area shape="rect" id="node63" href="spectrophore_8h.shtml" title="Class to compute Spectrophores&tm;." alt="" coords="2237,160,2360,189"/><area shape="rect" id="node68" href="bond_8cpp.shtml" title="Handle OBBond class." alt="" coords="2384,160,2467,189"/><area shape="rect" id="node70" href="bondtyper_8cpp.shtml" title="Bond typer to perceive connectivity and bond orders/types." alt="" coords="2491,160,2608,189"/><area shape="rect" id="node73" href="canon_8cpp.shtml" title="Canonical numbering of SMILES, molecules and fragments." alt="" coords="2632,160,2723,189"/><area shape="rect" id="node75" href="chains_8cpp.shtml" title="Parse for macromolecule chains and residues." alt="" coords="2747,160,2837,189"/><area shape="rect" id="node77" href="chargemodel_8cpp.shtml" title="Base class for molecular partial charge models." alt="" coords="2861,160,2997,189"/><area shape="rect" id="node79" href="chiral_8cpp.shtml" title="Detect chiral atoms and molecules." alt="" coords="3021,160,3107,189"/><area shape="rect" id="node81" href="data_8cpp.shtml" title="Global data and resource file parsers." alt="" coords="3131,160,3211,189"/><area shape="rect" id="node85" href="graphsym_8cpp.shtml" title="Handle and perceive graph symmtery for canonical numbering." alt="" coords="3235,160,3349,189"/><area shape="rect" id="node89" href="kekulize_8cpp.shtml" title="Alternate algorithm to kekulize a molecule (OBMol::NewPerceiveKekuleBonds())." alt="" coords="3373,160,3477,189"/><area shape="rect" id="node91" href="mcdlutil_8cpp.shtml" title="2D molecule coordinate generation." alt="" coords="3501,160,3603,189"/><area shape="rect" id="node94" href="molchrg_8cpp.shtml" title="Assign Gasteiger partial charges." alt="" coords="3627,160,3728,189"/><area shape="rect" id="node96" href="obiter_8cpp.shtml" title="STL-style iterators for Open Babel." alt="" coords="3752,160,3840,189"/><area shape="rect" id="node98" href="obutil_8cpp.shtml" title="Various utility methods." alt="" coords="3864,160,3949,189"/><area shape="rect" id="node101" href="patty_8cpp.shtml" title="Programmable atom typer." alt="" coords="3973,160,4059,189"/><area shape="rect" id="node103" href="phmodel_8cpp.shtml" title="Read pH rules and assign charges." alt="" coords="4083,160,4189,189"/><area shape="rect" id="node106" href="ring_8cpp.shtml" title="Deal with rings, find smallest set of smallest rings (SSSR)." alt="" coords="4213,160,4288,189"/><area shape="rect" id="node108" href="rotor_8cpp.shtml" title="Rotate dihedral angles according to rotor rules." alt="" coords="4312,160,4395,189"/><area shape="rect" id="node110" href="transform_8cpp.shtml" title="Perform command-line requested transformations for OBMol and SMARTS filtering." alt="" coords="4419,160,4533,189"/><area shape="rect" id="node112" href="typer_8cpp.shtml" title="Open Babel atom and aromaticity typer." alt="" coords="4557,160,4643,189"/><area shape="rect" id="node115" href="RDKitConv_8h.shtml" title="Allow conversion from OBMol to RDKit RWMol." alt="" coords="4667,160,4773,189"/></map>
</div>
</div>
<p><a href="internalcoord_8h_source.shtml">Go to the source code of this file.</a></p>
<table class="memberdecls">
<tr><td colspan="2"><h2><a name="nested-classes"></a>
Classes</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml">OBInternalCoord</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to transform from z-matrix to cartesian coordinates. <a href="classOpenBabel_1_1OBInternalCoord.shtml#details">More...</a><br/></td></tr>
<tr><td colspan="2"><h2><a name="namespaces"></a>
Namespaces</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">namespace  </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a></td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Declaration of OBInternalCoord class, conversion between Cartesian and Z-matrix form. </p>
</div></div>
<!-- window showing the filter options -->
<div id="MSearchSelectWindow"
onmouseover="return searchBox.OnSearchSelectShow()"
onmouseout="return searchBox.OnSearchSelectHide()"
onkeydown="return searchBox.OnSearchSelectKey(event)">
<a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(0)"><span class="SelectionMark"> </span>All</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(1)"><span class="SelectionMark"> </span>Classes</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(2)"><span class="SelectionMark"> </span>Namespaces</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(3)"><span class="SelectionMark"> </span>Files</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(4)"><span class="SelectionMark"> </span>Functions</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(5)"><span class="SelectionMark"> </span>Variables</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(6)"><span class="SelectionMark"> </span>Typedefs</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(7)"><span class="SelectionMark"> </span>Enumerations</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(8)"><span class="SelectionMark"> </span>Enumerator</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(9)"><span class="SelectionMark"> </span>Friends</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(10)"><span class="SelectionMark"> </span>Defines</a></div>
<!-- iframe showing the search results (closed by default) -->
<div id="MSearchResultsWindow">
<iframe src="javascript:void(0)" frameborder="0"
name="MSearchResults" id="MSearchResults">
</iframe>
</div>
</div><!-- end content -->
<!--#include file="footer.html" -->
<div id="footer">
<hr size="1">
<img src="http://openbabel.org/babel256.png" width="136" height="127" alt="" style="float: left;" />
<p>This file is part of the documentation for <a href="http://openbabel.org/wiki/">Open Babel</a>, version 2.3.</p>
<div class="bottom">
Documentation copyright © 1998-2007, the <a href="http://openbabel.org/wiki/THANKS">Open Babel Developers</a>.<br>
Open Babel is hosted by: <a href="http://sourceforge.net">
<img src="http://sourceforge.net/sflogo.php?group_id=40728"
width="88" height="31" border="0" alt="SourceForge Logo"></a><br>
Generated on Thu Oct 13 2011 16:08:08 by <a href="http://www.doxygen.org/"><img src="doxygen.png" alt="doxygen" align="middle" border="0"></a> 1.7.5.1.
</div>
</body>
</html>
|
