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
116
117
118
119
120
121
122
123
124
125
126
127
128
129
|
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head><meta http-equiv="Content-Type" content="text/html;charset=utf-8">
<title>data.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">data.h File Reference</div> </div>
</div>
<div class="contents">
<div class="textblock"><code>#include <openbabel/babelconfig.h></code><br/>
<code>#include <stdio.h></code><br/>
<code>#include <cstring></code><br/>
<code>#include <fstream></code><br/>
<code>#include <vector></code><br/>
<code>#include <string></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="data_8h__dep__incl.png" border="0" usemap="#data_8hdep" alt=""/></div>
<map name="data_8hdep" id="data_8hdep">
<area shape="rect" id="node3" href="bondtyper_8h.shtml" title="Bond typer to perceive connectivity and bond orders/types." alt="" coords="57,237,159,267"/><area shape="rect" id="node9" href="mol_8h.shtml" title="Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)..." alt="" coords="1820,83,1879,112"/><area shape="rect" id="node51" href="phmodel_8h.shtml" title="Read pH rules and assign charges." alt="" coords="335,237,425,267"/><area shape="rect" id="node58" href="typer_8h.shtml" title="Open Babel atom and aromaticity typer." alt="" coords="793,237,863,267"/><area shape="rect" id="node94" href="data_8cpp.shtml" title="Global data and resource file parsers." alt="" coords="4300,160,4380,189"/><area shape="rect" id="node104" href="mcdlutil_8cpp.shtml" title="2D molecule coordinate generation." alt="" coords="4404,160,4505,189"/><area shape="rect" id="node128" href="spacegroup_8cpp.shtml" title="Handle Crystallographic Space Groups." alt="" coords="2004,83,2129,112"/><area shape="rect" id="node5" href="bondtyper_8cpp.shtml" title="Bond typer to perceive connectivity and bond orders/types." alt="" coords="5,315,123,344"/><area shape="rect" id="node7" href="mol_8cpp.shtml" title="Handle molecules. Implementation of OBMol." alt="" coords="209,315,284,344"/><area shape="rect" id="node11" href="alias_8h.shtml" title="OBGenericData class to for atom alias data (e.g., in 2D drawing programs for "COOH")" alt="" coords="1607,160,1668,189"/><area shape="rect" id="node13" href="generic_8cpp.shtml" title="Handle OBGenericData classes. Custom data for atoms, bonds, etc." alt="" coords="1756,237,1855,267"/><area shape="rect" id="node15" href="builder_8h.shtml" title="Class to build 3D structures." alt="" coords="401,160,479,189"/><area shape="rect" id="node17" href="atom_8cpp.shtml" title="Handle OBAtom class." alt="" coords="337,315,423,344"/><area shape="rect" id="node19" href="builder_8cpp.shtml" title="Handle OBBuilder class." alt="" coords="1020,237,1113,267"/><area shape="rect" id="node22" href="conformersearch_8h.shtml" title="Conformer searching using genetic algorithm." alt="" coords="1188,237,1335,267"/><area shape="rect" id="node24" href="forcefield_8h.shtml" title="Handle forcefields." alt="" coords="1409,237,1505,267"/><area shape="rect" id="node26" href="forcefield_8cpp.shtml" title="Handle OBForceField class." alt="" coords="1316,315,1428,344"/><area shape="rect" id="node28" href="grid_8h.shtml" title="Handle grids of values." alt="" coords="1372,160,1431,189"/><area shape="rect" id="node31" href="grid_8cpp.shtml" title="Handle grids of values." alt="" coords="1529,237,1604,267"/><area shape="rect" id="node33" href="griddata_8cpp.shtml" title="OBGenericData class to connect numeric grids (e.g., orbitals, electrostatic potential) to molecules..." alt="" coords="1628,237,1732,267"/><area shape="rect" id="node35" href="groupcontrib_8h.shtml" title="Handle group contribution algorithms." alt="" coords="652,237,769,267"/><area shape="rect" id="node37" href="isomorphism_8h.shtml" title="OBIsomorphismMapper class for finding isomorphisms." alt="" coords="1743,160,1860,189"/><area shape="rect" id="node39" href="align_8h.shtml" title="Perform a least-squares alignment of two molecules or two vectors of vector3 objects." alt="" coords="1879,237,1943,267"/><area shape="rect" id="node41" href="obmolecformat_8h.shtml" title="Subclass of OBFormat for conversion of OBMol." alt="" coords="1935,160,2071,189"/><area shape="rect" id="node43" href="xml_8h.shtml" title="Declaration of XMLConversion, declaration and definition of XMLBaseFormat and XMLMoleculeFormat." alt="" coords="1969,237,2028,267"/><area shape="rect" id="node45" href="optransform_8h.shtml" title="Operations to change molecules using a datafile of chemical transformations OBChemTsfm." alt="" coords="447,315,561,344"/><area shape="rect" id="node47" href="parsmart_8h.shtml" title="Daylight SMARTS parser." alt="" coords="284,160,377,189"/><area shape="rect" id="node56" href="phmodel_8cpp.shtml" title="Read pH rules and assign charges." alt="" coords="585,315,692,344"/><area shape="rect" id="node61" href="parsmart_8cpp.shtml" title="Implementation of Daylight SMARTS parser." alt="" coords="887,237,996,267"/><area shape="rect" id="node63" href="pointgroup_8h.shtml" title="Brute-force point group detection." alt="" coords="2145,160,2249,189"/><area shape="rect" id="node65" href="pointgroup_8cpp.shtml" title="Brute-force point group detection." alt="" coords="2095,237,2215,267"/><area shape="rect" id="node67" href="query_8h.shtml" title="OBQuery, OBQueryAtom & OBQueryBond classes." alt="" coords="2273,160,2343,189"/><area shape="rect" id="node69" href="reaction_8h.shtml" title="Handle chemical reactions (i.e., lists of reagents and products)." alt="" coords="2367,160,2457,189"/><area shape="rect" id="node71" href="rotamer_8h.shtml" title="Handle rotamer list data." alt="" coords="1107,160,1195,189"/><area shape="rect" id="node77" href="spectrophore_8h.shtml" title="Class to compute Spectrophores&tm;." alt="" coords="2481,160,2604,189"/><area shape="rect" id="node82" href="bond_8cpp.shtml" title="Handle OBBond class." alt="" coords="2628,160,2711,189"/><area shape="rect" id="node86" href="canon_8cpp.shtml" title="Canonical numbering of SMILES, molecules and fragments." alt="" coords="2735,160,2825,189"/><area shape="rect" id="node88" href="chains_8cpp.shtml" title="Parse for macromolecule chains and residues." alt="" coords="2849,160,2940,189"/><area shape="rect" id="node90" href="chargemodel_8cpp.shtml" title="Base class for molecular partial charge models." alt="" coords="2964,160,3100,189"/><area shape="rect" id="node92" href="chiral_8cpp.shtml" title="Detect chiral atoms and molecules." alt="" coords="3124,160,3209,189"/><area shape="rect" id="node98" href="graphsym_8cpp.shtml" title="Handle and perceive graph symmtery for canonical numbering." alt="" coords="3233,160,3348,189"/><area shape="rect" id="node102" href="kekulize_8cpp.shtml" title="Alternate algorithm to kekulize a molecule (OBMol::NewPerceiveKekuleBonds())." alt="" coords="3372,160,3476,189"/><area shape="rect" id="node107" href="molchrg_8cpp.shtml" title="Assign Gasteiger partial charges." alt="" coords="3500,160,3601,189"/><area shape="rect" id="node109" href="obiter_8cpp.shtml" title="STL-style iterators for Open Babel." alt="" coords="3625,160,3713,189"/><area shape="rect" id="node111" href="obutil_8cpp.shtml" title="Various utility methods." alt="" coords="3737,160,3823,189"/><area shape="rect" id="node114" href="patty_8cpp.shtml" title="Programmable atom typer." alt="" coords="3847,160,3932,189"/><area shape="rect" id="node118" href="ring_8cpp.shtml" title="Deal with rings, find smallest set of smallest rings (SSSR)." alt="" coords="3956,160,4031,189"/><area shape="rect" id="node120" href="rotor_8cpp.shtml" title="Rotate dihedral angles according to rotor rules." alt="" coords="4055,160,4137,189"/><area shape="rect" id="node122" href="transform_8cpp.shtml" title="Perform command-line requested transformations for OBMol and SMARTS filtering." alt="" coords="4161,160,4276,189"/></map>
</div>
</div>
<p><a href="data_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_1OBGlobalDataBase.shtml">OBGlobalDataBase</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Base data table class, handles reading data files. <a href="classOpenBabel_1_1OBGlobalDataBase.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBElement.shtml">OBElement</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Individual element data type. <a href="classOpenBabel_1_1OBElement.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBElementTable.shtml">OBElementTable</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Periodic Table of the Elements. <a href="classOpenBabel_1_1OBElementTable.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBIsotopeTable.shtml">OBIsotopeTable</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Table of atomic isotope masses. <a href="classOpenBabel_1_1OBIsotopeTable.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBTypeTable.shtml">OBTypeTable</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Atom Type Translation Table. <a href="classOpenBabel_1_1OBTypeTable.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidueData.shtml">OBResidueData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Table of common biomolecule residues (for PDB or other files). <a href="classOpenBabel_1_1OBResidueData.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>Global data and resource file parsers. </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>
|
