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
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
|
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head><meta http-equiv="Content-Type" content="text/html;charset=utf-8">
<title>spectrophore.h Source File</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 class="header">
<div class="headertitle">
<div class="title">spectrophore.h</div> </div>
</div>
<div class="contents">
<a href="spectrophore_8h.shtml">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">/**********************************************************************</span>
<a name="l00002"></a>00002 <span class="comment">Spectrophore.h - Spectrophore(TM) calculator.</span>
<a name="l00003"></a>00003 <span class="comment"> Declarations of OBSpectrophore</span>
<a name="l00004"></a>00004 <span class="comment"></span>
<a name="l00005"></a>00005 <span class="comment">Copyright (C) 2005-2010 by Silicos NV</span>
<a name="l00006"></a>00006 <span class="comment"></span>
<a name="l00007"></a>00007 <span class="comment">This file is part of the Open Babel project.</span>
<a name="l00008"></a>00008 <span class="comment">For more information, see <http://openbabel.org/></span>
<a name="l00009"></a>00009 <span class="comment"></span>
<a name="l00010"></a>00010 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00011"></a>00011 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00012"></a>00012 <span class="comment">the Free Software Foundation version 2 of the License.</span>
<a name="l00013"></a>00013 <span class="comment"></span>
<a name="l00014"></a>00014 <span class="comment">The algorithm in this software has been covered by patent WO2009146735.</span>
<a name="l00015"></a>00015 <span class="comment">However, Silicos NV and the inventors of the above mentioned patent assure</span>
<a name="l00016"></a>00016 <span class="comment">that no patent infringment claims will be issued against individuals or</span>
<a name="l00017"></a>00017 <span class="comment">institutions that use this software under the GNU General Public License.</span>
<a name="l00018"></a>00018 <span class="comment"></span>
<a name="l00019"></a>00019 <span class="comment">This program is distributed in the hope that it will be useful,</span>
<a name="l00020"></a>00020 <span class="comment">but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00021"></a>00021 <span class="comment">MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00022"></a>00022 <span class="comment">GNU General Public License for more details.</span>
<a name="l00023"></a>00023 <span class="comment">***********************************************************************/</span>
<a name="l00024"></a>00024
<a name="l00025"></a>00025
<a name="l00026"></a>00026 <span class="preprocessor">#ifndef OB_SPECTROPHORE_H</span>
<a name="l00027"></a>00027 <span class="preprocessor"></span><span class="preprocessor">#define OB_SPECTROPHORE_H</span>
<a name="l00028"></a>00028 <span class="preprocessor"></span>
<a name="l00029"></a>00029
<a name="l00040"></a>00040 <span class="preprocessor">#include <set></span>
<a name="l00041"></a>00041 <span class="preprocessor">#include <<a class="code" href="mol_8h.shtml" title="Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)...">openbabel/mol.h</a>></span>
<a name="l00042"></a>00042
<a name="l00043"></a>00043
<a name="l00044"></a><a class="code" href="spectrophore_8h.shtml#a74e75242132eaabbc1c512488a135926">00044</a> <span class="preprocessor">#define MIN(x, y) (((x) < (y)) ? (x) : (y))</span>
<a name="l00045"></a><a class="code" href="spectrophore_8h.shtml#aacc3ee1a7f283f8ef65cea31f4436a95">00045</a> <span class="preprocessor"></span><span class="preprocessor">#define MAX(x, y) (((x) > (y)) ? (x) : (y))</span>
<a name="l00046"></a><a class="code" href="spectrophore_8h.shtml#a1b419b638b9dae2e926f5b8607376147">00046</a> <span class="preprocessor"></span><span class="preprocessor">#define N_PROPERTIES 4</span>
<a name="l00047"></a>00047 <span class="preprocessor"></span>
<a name="l00048"></a>00048
<a name="l00049"></a>00049
<a name="l00050"></a>00050 <span class="keyword">namespace </span>OpenBabel
<a name="l00051"></a>00051 {
<a name="l00052"></a>00052
<a name="l00302"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml">00302</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml" title="Class to compute Spectrophores&tm;.">OBSpectrophore</a>
<a name="l00303"></a>00303 {
<a name="l00304"></a>00304 <span class="keyword">public</span>:
<a name="l00305"></a>00305
<a name="l00308"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170a60745eb50c8512b8d08257119dcba274">00308</a> <span class="keyword">enum</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170">AccuracyOption</a> {<a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170a60745eb50c8512b8d08257119dcba274">AngStepSize1</a>,
<a name="l00309"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170ae8e7e82d3f1e9a6b3e3a93139536af79">00309</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170ae8e7e82d3f1e9a6b3e3a93139536af79">AngStepSize2</a>,
<a name="l00310"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170a216559a9b8e0a70e53518a7074442e5d">00310</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170a216559a9b8e0a70e53518a7074442e5d">AngStepSize5</a>,
<a name="l00311"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170ad126f9cfef85fcad55c987ac835f6497">00311</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170ad126f9cfef85fcad55c987ac835f6497">AngStepSize10</a>,
<a name="l00312"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170a4174877c72526beae1f3769758035c66">00312</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170a4174877c72526beae1f3769758035c66">AngStepSize15</a>,
<a name="l00313"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170ae77ff75bf38a24082da26d63174e241d">00313</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170ae77ff75bf38a24082da26d63174e241d">AngStepSize20</a>,
<a name="l00314"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170a6a1686e92145a7ac8ee27690b891796e">00314</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170a6a1686e92145a7ac8ee27690b891796e">AngStepSize30</a>,
<a name="l00315"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170a065172e3e353045b0088235add38a948">00315</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170a065172e3e353045b0088235add38a948">AngStepSize36</a>,
<a name="l00316"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170abdcbc2496d61296e1e473535f2ed9e81">00316</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170abdcbc2496d61296e1e473535f2ed9e81">AngStepSize45</a>,
<a name="l00317"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170aeb79d38203dd7d6b9395f698e1f7bb4d">00317</a> AngStepSize60};
<a name="l00318"></a>00318
<a name="l00321"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ad9c1e7eefe89ff43132aa6b91db020e1">00321</a> <span class="keyword">enum</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ad9c1e7eefe89ff43132aa6b91db020e1">NormalizationOption</a> {NoNormalization,
<a name="l00322"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ad9c1e7eefe89ff43132aa6b91db020e1ab305061930877b89678f77d475f1a7e8">00322</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ad9c1e7eefe89ff43132aa6b91db020e1ab305061930877b89678f77d475f1a7e8">NormalizationTowardsZeroMean</a>,
<a name="l00323"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ad9c1e7eefe89ff43132aa6b91db020e1a103d10ad601d0d7bebf3460cb25494ea">00323</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ad9c1e7eefe89ff43132aa6b91db020e1a103d10ad601d0d7bebf3460cb25494ea">NormalizationTowardsUnitStd</a>,
<a name="l00324"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ad9c1e7eefe89ff43132aa6b91db020e1aa4cf06bf72d33156066fc2c260f7b5b9">00324</a> NormalizationTowardsZeroMeanAndUnitStd};
<a name="l00325"></a>00325
<a name="l00328"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a013281b33f013bacf84b2f27813cc913">00328</a> <span class="keyword">enum</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a013281b33f013bacf84b2f27813cc913">StereoOption</a> {NoStereoSpecificProbes,
<a name="l00329"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a013281b33f013bacf84b2f27813cc913af33e0d401f3fb25ee23d9532a6fc1a21">00329</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a013281b33f013bacf84b2f27813cc913af33e0d401f3fb25ee23d9532a6fc1a21">UniqueStereoSpecificProbes</a>,
<a name="l00330"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a013281b33f013bacf84b2f27813cc913ae659b08728caa43d011f6f60216e2bfc">00330</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a013281b33f013bacf84b2f27813cc913ae659b08728caa43d011f6f60216e2bfc">MirrorStereoSpecificProbes</a>,
<a name="l00331"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a013281b33f013bacf84b2f27813cc913a8dde8c9353d4d8ca73378a47c55aa488">00331</a> AllStereoSpecificProbes};
<a name="l00332"></a>00332
<a name="l00334"></a>00334
<a name="l00339"></a>00339 <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml" title="Class to compute Spectrophores&tm;.">OBSpectrophore</a>(<span class="keywordtype">void</span>);
<a name="l00340"></a>00340
<a name="l00346"></a>00346 <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml" title="Class to compute Spectrophores&tm;.">OBSpectrophore</a>(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml" title="Class to compute Spectrophores&tm;.">OBSpectrophore</a>& sphore);
<a name="l00347"></a>00347
<a name="l00350"></a>00350 <span class="keyword">virtual</span> ~<a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml" title="Class to compute Spectrophores&tm;.">OBSpectrophore</a>(<span class="keywordtype">void</span>);
<a name="l00352"></a>00352
<a name="l00361"></a>00361 <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml" title="Class to compute Spectrophores&tm;.">OBSpectrophore</a>& operator=(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml" title="Class to compute Spectrophores&tm;.">OBSpectrophore</a>& sphore);
<a name="l00363"></a>00363
<a name="l00382"></a>00382 <span class="keywordtype">void</span> SetResolution(<span class="keyword">const</span> <span class="keywordtype">double</span> r = 3.0);
<a name="l00383"></a>00383
<a name="l00412"></a>00412 <span class="keywordtype">void</span> SetAccuracy(<span class="keyword">const</span> AccuracyOption a = AngStepSize20);
<a name="l00413"></a>00413
<a name="l00436"></a>00436 <span class="keywordtype">void</span> SetStereo(<span class="keyword">const</span> StereoOption s = NoStereoSpecificProbes);
<a name="l00437"></a>00437
<a name="l00455"></a>00455 <span class="keywordtype">void</span> SetNormalization(<span class="keyword">const</span> NormalizationOption n = NoNormalization);
<a name="l00457"></a>00457
<a name="l00468"></a>00468 AccuracyOption GetAccuracy(<span class="keywordtype">void</span>) <span class="keyword">const</span>;
<a name="l00469"></a>00469
<a name="l00474"></a>00474 <span class="keywordtype">double</span> GetResolution(<span class="keywordtype">void</span>) <span class="keyword">const</span>;
<a name="l00475"></a>00475
<a name="l00486"></a>00486 StereoOption GetStereo(<span class="keywordtype">void</span>) <span class="keyword">const</span>;
<a name="l00487"></a>00487
<a name="l00498"></a>00498 NormalizationOption GetNormalization(<span class="keywordtype">void</span>) <span class="keyword">const</span>;
<a name="l00499"></a>00499
<a name="l00547"></a>00547 std::vector<double> GetSpectrophore(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OpenBabel::OBMol</a>* mol);
<a name="l00549"></a>00549
<a name="l00550"></a>00550
<a name="l00551"></a>00551 <span class="keyword">protected</span>:
<a name="l00552"></a>00552
<a name="l00554"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a01f1a3d2ca887fbd8faf4dcebe85b07f">00554</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a01f1a3d2ca887fbd8faf4dcebe85b07f">_resolution</a>;
<a name="l00555"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a0ede48fd8a86570defe153679a613fcb">00555</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a28a3c98ca450aecff9c355cdbce06170">AccuracyOption</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a0ede48fd8a86570defe153679a613fcb">_accuracy</a>;
<a name="l00556"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#aeade45ed1eb343ac1088b1659179b76b">00556</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a013281b33f013bacf84b2f27813cc913">StereoOption</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#aeade45ed1eb343ac1088b1659179b76b">_stereoFlag</a>;
<a name="l00557"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#abbbcccc8727c937713e1059e4403fb7e">00557</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ad9c1e7eefe89ff43132aa6b91db020e1">NormalizationOption</a> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#abbbcccc8727c937713e1059e4403fb7e">_normalization</a>;
<a name="l00558"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a118d84107081d0de65ae0d067546e849">00558</a> std::vector<int> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a118d84107081d0de65ae0d067546e849">_rotationStepList</a>;
<a name="l00559"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a8578c572fe09a8a64ea25f1a55c03b47">00559</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a8578c572fe09a8a64ea25f1a55c03b47">_nAtoms</a>;
<a name="l00560"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ac5864d04009783986b19864d5b1a06c0">00560</a> <span class="keywordtype">double</span>** <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ac5864d04009783986b19864d5b1a06c0">_property</a>;
<a name="l00561"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a5ed0aa70f1b3fbd45c2d035b1d6d7659">00561</a> <span class="keywordtype">double</span>* <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a5ed0aa70f1b3fbd45c2d035b1d6d7659">_radii</a>;
<a name="l00562"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a5d1db457cd180ebf42b81c2e14ba6f08">00562</a> <span class="keywordtype">double</span>** <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a5d1db457cd180ebf42b81c2e14ba6f08">_oricoor</a>;
<a name="l00563"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a70b9b34ddee25fa85f170a53ad191412">00563</a> <span class="keywordtype">double</span>** <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a70b9b34ddee25fa85f170a53ad191412">_coor</a>;
<a name="l00564"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a8ddce3e54b41565295c0c598fe5cbcab">00564</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a8ddce3e54b41565295c0c598fe5cbcab">_beginProbe</a>;
<a name="l00565"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a074d6d2acb6953ca8cb162e9496078ce">00565</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a074d6d2acb6953ca8cb162e9496078ce">_endProbe</a>;
<a name="l00566"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a20dbaa0e96f2241c92e627142c27e723">00566</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a20dbaa0e96f2241c92e627142c27e723">_numberOfProbes</a>;
<a name="l00567"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a93528a44adc727a6f4e81b7612d6fc7b">00567</a> std::vector<double> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a93528a44adc727a6f4e81b7612d6fc7b">_spectro</a>;
<a name="l00568"></a>00568 <span class="keyword">struct</span>
<a name="l00569"></a>00569 {
<a name="l00570"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a2631901a008eacea5a8464dfb1c5faf7">00570</a> <span class="keywordtype">int</span> value[12];
<a name="l00571"></a>00571 } _probe[48];
<a name="l00572"></a>00572 <span class="keyword">struct</span>
<a name="l00573"></a>00573 {
<a name="l00574"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#af88b946fb90d5f08b5fb740c70e98c10">00574</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#af88b946fb90d5f08b5fb740c70e98c10">x</a>;
<a name="l00575"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ab927965981178aa1fba979a37168db2a">00575</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ab927965981178aa1fba979a37168db2a">y</a>;
<a name="l00576"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ab3e6ed577a7c669c19de1f9c1b46c872">00576</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#ab3e6ed577a7c669c19de1f9c1b46c872">z</a>;
<a name="l00577"></a><a class="code" href="classOpenBabel_1_1OBSpectrophore.shtml#a0f3dbf2f81636d56737490977a67f3b2">00577</a> <span class="keywordtype">double</span> v[<a class="code" href="spectrophore_8h.shtml#a1b419b638b9dae2e926f5b8607376147">N_PROPERTIES</a>];
<a name="l00578"></a>00578 } _boxPoint[12];
<a name="l00580"></a>00580
<a name="l00582"></a>00582 <span class="keywordtype">void</span> _getMoleculeData(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OpenBabel::OBMol</a>*);
<a name="l00583"></a>00583 <span class="keywordtype">void</span> _orient(<span class="keywordtype">void</span>);
<a name="l00584"></a>00584 <span class="keywordtype">void</span> _getBox(<span class="keywordtype">double</span>**);
<a name="l00585"></a>00585 <span class="keywordtype">void</span> _setBox(<span class="keywordtype">void</span>);
<a name="l00586"></a>00586 <span class="keywordtype">void</span> _getEnergies(<span class="keywordtype">double</span>**, <span class="keywordtype">double</span>*);
<a name="l00587"></a>00587 <span class="keywordtype">void</span> _initiateSpectrophore(<span class="keywordtype">double</span>*, <span class="keywordtype">double</span>*);
<a name="l00588"></a>00588 <span class="keywordtype">void</span> _rotateX(<span class="keywordtype">double</span>**, <span class="keywordtype">double</span>**, <span class="keyword">const</span> <span class="keywordtype">double</span>, <span class="keyword">const</span> <span class="keywordtype">double</span>);
<a name="l00589"></a>00589 <span class="keywordtype">void</span> _rotateY(<span class="keywordtype">double</span>**, <span class="keywordtype">double</span>**, <span class="keyword">const</span> <span class="keywordtype">double</span>, <span class="keyword">const</span> <span class="keywordtype">double</span>);
<a name="l00590"></a>00590 <span class="keywordtype">void</span> _rotateZ(<span class="keywordtype">double</span>**, <span class="keywordtype">double</span>**, <span class="keyword">const</span> <span class="keywordtype">double</span>, <span class="keyword">const</span> <span class="keywordtype">double</span>);
<a name="l00591"></a>00591 <span class="keywordtype">void</span> _updateSpectrophore(<span class="keywordtype">double</span>*, <span class="keywordtype">double</span>*);
<a name="l00592"></a>00592 <span class="keywordtype">void</span> _calculateProperties(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OpenBabel::OBMol</a>*);
<a name="l00593"></a>00593 <span class="keywordtype">void</span> _solveMatrix(<span class="keywordtype">double</span>**, <span class="keywordtype">double</span>*, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>);
<a name="l00594"></a>00594 <span class="keywordtype">void</span> _luDecompose(<span class="keywordtype">double</span>**, std::vector<int>&, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>);
<a name="l00595"></a>00595 <span class="keywordtype">void</span> _luSolve(<span class="keywordtype">double</span>**, std::vector<int>&, <span class="keywordtype">double</span>*, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>);
<a name="l00596"></a>00596 <span class="keywordtype">void</span> _swapRows(<span class="keywordtype">double</span>*, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>);
<a name="l00597"></a>00597 <span class="keywordtype">void</span> _swapRows(<span class="keywordtype">double</span>**, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>);
<a name="l00599"></a>00599
<a name="l00600"></a>00600 };
<a name="l00601"></a>00601
<a name="l00602"></a>00602 } <span class="comment">// end namespace OpenBabel</span>
<a name="l00603"></a>00603
<a name="l00604"></a>00604
<a name="l00605"></a>00605 <span class="preprocessor">#endif //OB_SPECTROPHORE_H</span>
</pre></div></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>
|
